id,source_type,source_fragment_id,source_parent_ml_id,source_parent_chembl_id,cleavage_position,fragment_smiles_labeled,fragment_smiles_plain,has_dummy_atom,dummy_atom_count,splice_ready,original_bond_type,created_at
1,validation_extract,ML00007255_frag_0,ML00007255,,3,[3*]C(C)=C[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:43.449945
2,validation_extract,ML00007255_frag_1,ML00007255,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.450173
3,validation_extract,ML00007255_frag_2,ML00007255,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.450347
4,validation_extract,ML00007255_frag_3,ML00007255,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:43.450524
5,validation_extract,ML00007357_frag_0,ML00007357,,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:43.490647
6,validation_extract,ML00007357_frag_1,ML00007357,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.490850
7,validation_extract,ML00010831_frag_0,ML00010831,,3,[3*]/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:43.518515
8,validation_extract,ML00010831_frag_1,ML00010831,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.518785
9,validation_extract,ML00010831_frag_2,ML00010831,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:43.519239
10,validation_extract,ML00010831_frag_3,ML00010831,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.519459
11,validation_extract,ML00010831_frag_4,ML00010831,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.519637
12,validation_extract,ML00010831_frag_5,ML00010831,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.519834
13,validation_extract,ML00008247_frag_0,ML00008247,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.565046
14,validation_extract,ML00008247_frag_1,ML00008247,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.565211
15,validation_extract,ML00007684_frag_0,ML00007684,,3,[3*]C(C)=C/C=C/CC[C@H]1O[C@@H]1C[C@H](C)O,*C(C)=C/C=C/CC[C@H]1O[C@@H]1C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:43.590552
16,validation_extract,ML00007684_frag_1,ML00007684,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:43.590781
17,validation_extract,ML00007684_frag_2,ML00007684,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.590949
18,validation_extract,ML00007684_frag_3,ML00007684,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.591112
19,validation_extract,ML00006968_frag_0,ML00006968,,3,[3*]c1ccccc1,*c1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:43.623952
20,validation_extract,ML00006968_frag_1,ML00006968,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.624132
21,validation_extract,ML00006968_frag_2,ML00006968,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:43.624298
22,validation_extract,ML00007479_frag_0,ML00007479,,3,[3*]/C(C)=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:43.667245
23,validation_extract,ML00007479_frag_1,ML00007479,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.667444
24,validation_extract,ML00008365_frag_0,ML00008365,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.693071
25,validation_extract,ML00006911_frag_0,ML00006911,,3,[3*]C(C)=C/C=C/[C@@H](C)O,*C(C)=C/C=C/[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:43.743495
26,validation_extract,ML00006911_frag_1,ML00006911,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:43.743728
27,validation_extract,ML00006911_frag_2,ML00006911,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.743905
28,validation_extract,ML00006911_frag_3,ML00006911,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.744060
29,validation_extract,ML00007454_frag_0,ML00007454,,3,[3*]C/C=C/NC(=O)/C=C\C=C/CC,*C/C=C/NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:43.788462
30,validation_extract,ML00007454_frag_1,ML00007454,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.788823
31,validation_extract,ML00007454_frag_2,ML00007454,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.789032
32,validation_extract,ML00008082_frag_0,ML00008082,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.833524
33,validation_extract,ML00008082_frag_1,ML00008082,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.833727
34,validation_extract,ML00008082_frag_2,ML00008082,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:43.833913
35,validation_extract,ML00008082_frag_3,ML00008082,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.834065
36,validation_extract,ML00010723_frag_0,ML00010723,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:43.882126
37,validation_extract,ML00010723_frag_1,ML00010723,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.882345
38,validation_extract,ML00010723_frag_2,ML00010723,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:43.882571
39,validation_extract,ML00010723_frag_3,ML00010723,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.882762
40,validation_extract,ML00010723_frag_4,ML00010723,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.882948
41,validation_extract,ML00010723_frag_5,ML00010723,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:43.883165
42,validation_extract,ML00008198_frag_0,ML00008198,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.923273
43,validation_extract,ML00008198_frag_1,ML00008198,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.923435
44,validation_extract,ML00008198_frag_2,ML00008198,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:43.923583
45,validation_extract,ML00008211_frag_0,ML00008211,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:43.964930
46,validation_extract,ML00008211_frag_1,ML00008211,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:43.965105
47,validation_extract,ML00008211_frag_2,ML00008211,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:43.965267
48,validation_extract,ML00008211_frag_3,ML00008211,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:43.965421
49,validation_extract,ML00010905_frag_0,ML00010905,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.019437
50,validation_extract,ML00010905_frag_1,ML00010905,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.019722
51,validation_extract,ML00010905_frag_2,ML00010905,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:44.019994
52,validation_extract,ML00010905_frag_3,ML00010905,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.020191
53,validation_extract,ML00010905_frag_4,ML00010905,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.020473
54,validation_extract,ML00010905_frag_5,ML00010905,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.020662
55,validation_extract,ML00010905_frag_6,ML00010905,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.020848
56,validation_extract,ML00007359_frag_0,ML00007359,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.085246
57,validation_extract,ML00007359_frag_1,ML00007359,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.085464
58,validation_extract,ML00007359_frag_2,ML00007359,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.085706
59,validation_extract,ML00007359_frag_3,ML00007359,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.085887
60,validation_extract,ML00009978_frag_0,ML00009978,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1C[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1C[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.138338
61,validation_extract,ML00009978_frag_1,ML00009978,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.138528
62,validation_extract,ML00009978_frag_2,ML00009978,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:44.138746
63,validation_extract,ML00009978_frag_3,ML00009978,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.138929
64,validation_extract,ML00009978_frag_4,ML00009978,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.139086
65,validation_extract,ML00009978_frag_5,ML00009978,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.139256
66,validation_extract,ML00007833_frag_0,ML00007833,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:44.179504
67,validation_extract,ML00007833_frag_1,ML00007833,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.179691
68,validation_extract,ML00007833_frag_2,ML00007833,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.179849
69,validation_extract,ML00007833_frag_3,ML00007833,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.180012
70,validation_extract,ML00007833_frag_4,ML00007833,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.180166
71,validation_extract,ML00007833_frag_5,ML00007833,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.180317
72,validation_extract,ML00007833_frag_6,ML00007833,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.180463
73,validation_extract,ML00007833_frag_7,ML00007833,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.180605
74,validation_extract,ML00002638_frag_0,ML00002638,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:44.225912
75,validation_extract,ML00002638_frag_1,ML00002638,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:44.226324
76,validation_extract,ML00002638_frag_2,ML00002638,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.226547
77,validation_extract,ML00002638_frag_3,ML00002638,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.226763
78,validation_extract,ML00002272_frag_0,ML00002272,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:44.289415
79,validation_extract,ML00002272_frag_1,ML00002272,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.289636
80,validation_extract,ML00002272_frag_2,ML00002272,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.289836
81,validation_extract,ML00002272_frag_3,ML00002272,,9,[9*]OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C/C[C@@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C/C[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:44.290225
82,validation_extract,ML00002341_frag_0,ML00002341,,3,[3*]C(C)C,*C(C)C,True,1,True,SINGLE,2026-03-19 06:54:44.336724
83,validation_extract,ML00002341_frag_1,ML00002341,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:44.337131
84,validation_extract,ML00002341_frag_2,ML00002341,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.337363
85,validation_extract,ML00002341_frag_3,ML00002341,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.337591
86,validation_extract,ML00008555_frag_0,ML00008555,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.412834
87,validation_extract,ML00008372_frag_0,ML00008372,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.454301
88,validation_extract,ML00008110_frag_0,ML00008110,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.475291
89,validation_extract,ML00008110_frag_1,ML00008110,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:44.475462
90,validation_extract,ML00008110_frag_2,ML00008110,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.475622
91,validation_extract,ML00008110_frag_3,ML00008110,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.475774
92,validation_extract,ML00010832_frag_0,ML00010832,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.513871
93,validation_extract,ML00010832_frag_1,ML00010832,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.514071
94,validation_extract,ML00010832_frag_2,ML00010832,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:44.514273
95,validation_extract,ML00010832_frag_3,ML00010832,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.514431
96,validation_extract,ML00010832_frag_4,ML00010832,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.514591
97,validation_extract,ML00010832_frag_5,ML00010832,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.514761
98,validation_extract,ML00007829_frag_0,ML00007829,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:44.562483
99,validation_extract,ML00007829_frag_1,ML00007829,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.562661
100,validation_extract,ML00007829_frag_2,ML00007829,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.562822
101,validation_extract,ML00007829_frag_3,ML00007829,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.562980
102,validation_extract,ML00007829_frag_4,ML00007829,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.563121
103,validation_extract,ML00007829_frag_5,ML00007829,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.563265
104,validation_extract,ML00007829_frag_6,ML00007829,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.563403
105,validation_extract,ML00009042_frag_0,ML00009042,,3,[3*]C=C[C@H](C)O,*C=C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:44.631307
106,validation_extract,ML00009042_frag_1,ML00009042,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.631531
107,validation_extract,ML00009042_frag_2,ML00009042,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.631744
108,validation_extract,ML00009042_frag_3,ML00009042,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.631954
109,validation_extract,ML00004283_frag_0,ML00004283,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.712620
110,validation_extract,ML00004283_frag_1,ML00004283,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:44.713008
111,validation_extract,ML00004283_frag_2,ML00004283,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.713222
112,validation_extract,ML00004283_frag_3,ML00004283,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:44.713440
113,validation_extract,ML00010760_frag_0,ML00010760,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H](O)/C=C(\C)C(=O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H](O)/C=C(\C)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.822925
114,validation_extract,ML00010760_frag_1,ML00010760,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.823123
115,validation_extract,ML00010760_frag_2,ML00010760,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:44.823345
116,validation_extract,ML00010760_frag_3,ML00010760,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.823519
117,validation_extract,ML00010760_frag_4,ML00010760,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.823689
118,validation_extract,ML00010760_frag_5,ML00010760,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.823864
119,validation_extract,ML00007378_frag_0,ML00007378,,3,[3*]/C(C)=C/C=C/[C@@](C)(O)C[C@@H]1O[C@@H]1CC,*/C(C)=C/C=C/[C@@](C)(O)C[C@@H]1O[C@@H]1CC,True,1,True,SINGLE,2026-03-19 06:54:44.862955
120,validation_extract,ML00007378_frag_1,ML00007378,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.863156
121,validation_extract,ML00007378_frag_2,ML00007378,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:44.863386
122,validation_extract,ML00007378_frag_3,ML00007378,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.863572
123,validation_extract,ML00007378_frag_4,ML00007378,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.863746
124,validation_extract,ML00007378_frag_5,ML00007378,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.863924
125,validation_extract,ML00010904_frag_0,ML00010904,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.915803
126,validation_extract,ML00010904_frag_1,ML00010904,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.916014
127,validation_extract,ML00010904_frag_2,ML00010904,,7,[7*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:44.916235
128,validation_extract,ML00010904_frag_3,ML00010904,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.916415
129,validation_extract,ML00010904_frag_4,ML00010904,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.916583
130,validation_extract,ML00010904_frag_5,ML00010904,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.916755
131,validation_extract,ML00010145_frag_0,ML00010145,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:44.967784
132,validation_extract,ML00002069_frag_0,ML00002069,CHEMBL3623739,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:44.995789
133,validation_extract,ML00002069_frag_1,ML00002069,CHEMBL3623739,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:44.996007
134,validation_extract,ML00002129_frag_0,ML00002129,CHEMBL1669768,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.038117
135,validation_extract,ML00007427_frag_0,ML00007427,,3,[3*]C/C=C\NC(=O)/C=C\C=C/CC,*C/C=C\NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:45.081055
136,validation_extract,ML00007427_frag_1,ML00007427,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.081252
137,validation_extract,ML00007427_frag_2,ML00007427,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.081411
138,validation_extract,ML00008195_frag_0,ML00008195,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.117527
139,validation_extract,ML00008195_frag_1,ML00008195,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.117709
140,validation_extract,ML00008195_frag_2,ML00008195,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.117880
141,validation_extract,ML00010273_frag_0,ML00010273,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:45.152998
142,validation_extract,ML00010273_frag_1,ML00010273,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.153216
143,validation_extract,ML00010273_frag_2,ML00010273,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.153397
144,validation_extract,ML00010273_frag_3,ML00010273,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.153573
145,validation_extract,ML00010273_frag_4,ML00010273,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.153747
146,validation_extract,ML00010273_frag_5,ML00010273,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.153904
147,validation_extract,ML00010903_frag_0,ML00010903,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)O,*C(C)=C/C=C/[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:45.212476
148,validation_extract,ML00010903_frag_1,ML00010903,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.212686
149,validation_extract,ML00010903_frag_2,ML00010903,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:45.212913
150,validation_extract,ML00010903_frag_3,ML00010903,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.213109
151,validation_extract,ML00010903_frag_4,ML00010903,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.213289
152,validation_extract,ML00010903_frag_5,ML00010903,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.213470
153,validation_extract,ML00008557_frag_0,ML00008557,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.253416
154,validation_extract,ML00007531_frag_0,ML00007531,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:45.283210
155,validation_extract,ML00007531_frag_1,ML00007531,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.283409
156,validation_extract,ML00007531_frag_2,ML00007531,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.283580
157,validation_extract,ML00007531_frag_3,ML00007531,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.283752
158,validation_extract,ML00007531_frag_4,ML00007531,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.283916
159,validation_extract,ML00007531_frag_5,ML00007531,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.284076
160,validation_extract,ML00007531_frag_6,ML00007531,,11,[11*]O[C@H]1O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:54:45.284426
161,validation_extract,ML00007531_frag_7,ML00007531,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.284592
162,validation_extract,ML00001862_frag_0,ML00001862,CHEMBL1606783,3,[3*]C(=O)C[C@@H](O)CC(C)=O,*C(=O)C[C@@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:45.342198
163,validation_extract,ML00002795_frag_0,ML00002795,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:45.367244
164,validation_extract,ML00002795_frag_1,ML00002795,,7,[7*]O[C@H]1C[C@@H](OC)[C@H](OC)[C@@H](C)O1,*O[C@H]1C[C@@H](OC)[C@H](OC)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:45.367636
165,validation_extract,ML00002795_frag_2,ML00002795,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.367867
166,validation_extract,ML00002795_frag_3,ML00002795,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.368085
167,validation_extract,ML00007542_frag_0,ML00007542,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:45.401704
168,validation_extract,ML00007542_frag_1,ML00007542,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.401886
169,validation_extract,ML00007542_frag_2,ML00007542,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.402073
170,validation_extract,ML00007542_frag_3,ML00007542,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.402250
171,validation_extract,ML00007542_frag_4,ML00007542,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.402679
172,validation_extract,ML00007542_frag_5,ML00007542,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:54:45.403049
173,validation_extract,ML00007542_frag_6,ML00007542,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.403216
174,validation_extract,ML00007794_frag_0,ML00007794,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.481912
175,validation_extract,ML00007794_frag_1,ML00007794,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.482061
176,validation_extract,ML00002692_frag_0,ML00002692,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:45.513136
177,validation_extract,ML00002692_frag_1,ML00002692,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.513449
178,validation_extract,ML00002692_frag_2,ML00002692,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.513671
179,validation_extract,ML00002692_frag_3,ML00002692,,9,[9*]OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@@H](O)CC(=O)CC,*OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@@H](O)CC(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:45.514089
180,validation_extract,ML00002404_frag_0,ML00002404,,3,[3*]C1CC1,*C1CC1,True,1,True,SINGLE,2026-03-19 06:54:45.560235
181,validation_extract,ML00002404_frag_1,ML00002404,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:45.560653
182,validation_extract,ML00002404_frag_2,ML00002404,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.560892
183,validation_extract,ML00002404_frag_3,ML00002404,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.561126
184,validation_extract,ML00010205_frag_0,ML00010205,,3,[3*]/C(C)=C\C=C\C(C)CC1OC1C(C)C(O)CC,*/C(C)=C\C=C\C(C)CC1OC1C(C)C(O)CC,True,1,True,SINGLE,2026-03-19 06:54:45.594485
185,validation_extract,ML00010205_frag_1,ML00010205,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.594709
186,validation_extract,ML00010205_frag_2,ML00010205,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.594896
187,validation_extract,ML00010205_frag_3,ML00010205,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.595078
188,validation_extract,ML00010205_frag_4,ML00010205,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.595262
189,validation_extract,ML00010205_frag_5,ML00010205,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.595434
190,validation_extract,ML00002723_frag_0,ML00002723,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:45.676269
191,validation_extract,ML00002723_frag_1,ML00002723,,7,[7*]O[C@H]1CC[C@H]([N+](C)(C)[O-])[C@@H](C)O1,*O[C@H]1CC[C@H]([N+](C)(C)[O-])[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:45.676673
192,validation_extract,ML00002723_frag_2,ML00002723,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.676912
193,validation_extract,ML00002723_frag_3,ML00002723,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.677133
194,validation_extract,ML00010191_frag_0,ML00010191,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.717373
195,validation_extract,ML00002787_frag_0,ML00002787,,3,[3*]c1ccoc1,*c1ccoc1,True,1,True,SINGLE,2026-03-19 06:54:45.759013
196,validation_extract,ML00002787_frag_1,ML00002787,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:45.759417
197,validation_extract,ML00002787_frag_2,ML00002787,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.759658
198,validation_extract,ML00002787_frag_3,ML00002787,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.759878
199,validation_extract,ML00008500_frag_0,ML00008500,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.813158
200,validation_extract,ML00008500_frag_1,ML00008500,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.813430
201,validation_extract,ML00008207_frag_0,ML00008207,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.854677
202,validation_extract,ML00008207_frag_1,ML00008207,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.854868
203,validation_extract,ML00009043_frag_0,ML00009043,,3,[3*]C=C[C@H](C)O,*C=C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:45.880720
204,validation_extract,ML00009043_frag_1,ML00009043,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.880954
205,validation_extract,ML00009043_frag_2,ML00009043,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.881151
206,validation_extract,ML00009043_frag_3,ML00009043,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.881349
207,validation_extract,ML00008068_frag_0,ML00008068,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.926276
208,validation_extract,ML00008068_frag_1,ML00008068,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.926449
209,validation_extract,ML00008068_frag_2,ML00008068,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:45.926594
210,validation_extract,ML00008068_frag_3,ML00008068,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.926746
211,validation_extract,ML00007556_frag_0,ML00007556,,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:45.958905
212,validation_extract,ML00007556_frag_1,ML00007556,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.959093
213,validation_extract,ML00007556_frag_2,ML00007556,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:45.959301
214,validation_extract,ML00007556_frag_3,ML00007556,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.959481
215,validation_extract,ML00007556_frag_4,ML00007556,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.959663
216,validation_extract,ML00010835_frag_0,ML00010835,,3,[3*]C(C)=C/C=C/[C@@H](C)C[C@H](O)[C@H]1O[C@H](C)[C@@H](O)[C@@H]1C,*C(C)=C/C=C/[C@@H](C)C[C@H](O)[C@H]1O[C@H](C)[C@@H](O)[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:54:45.996104
217,validation_extract,ML00010835_frag_1,ML00010835,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.996351
218,validation_extract,ML00010835_frag_2,ML00010835,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:45.996590
219,validation_extract,ML00010835_frag_3,ML00010835,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:45.996777
220,validation_extract,ML00010835_frag_4,ML00010835,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.996957
221,validation_extract,ML00010835_frag_5,ML00010835,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:45.997135
222,validation_extract,ML00009979_frag_0,ML00009979,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@H](C)O,*C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:46.058932
223,validation_extract,ML00009979_frag_1,ML00009979,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.059131
224,validation_extract,ML00009979_frag_2,ML00009979,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:46.059352
225,validation_extract,ML00009979_frag_3,ML00009979,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.059539
226,validation_extract,ML00009979_frag_4,ML00009979,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.059706
227,validation_extract,ML00009979_frag_5,ML00009979,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.059875
228,validation_extract,ML00010861_frag_0,ML00010861,,3,[3*]/C(C)=C/C=C/[C@@](C)(O)C[C@H]1O[C@@H]1[C@@H](C)C(=O)CC,*/C(C)=C/C=C/[C@@](C)(O)C[C@H]1O[C@@H]1[C@@H](C)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:46.121187
229,validation_extract,ML00010861_frag_1,ML00010861,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.121388
230,validation_extract,ML00010861_frag_2,ML00010861,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:46.121623
231,validation_extract,ML00010861_frag_3,ML00010861,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.121792
232,validation_extract,ML00010861_frag_4,ML00010861,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.121968
233,validation_extract,ML00010861_frag_5,ML00010861,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.122143
234,validation_extract,ML00006691_frag_0,ML00006691,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.188438
235,validation_extract,ML00006691_frag_1,ML00006691,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.188640
236,validation_extract,ML00007789_frag_0,ML00007789,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.244196
237,validation_extract,ML00007789_frag_1,ML00007789,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.244370
238,validation_extract,ML00000322_frag_0,ML00000322,CHEMBL4062982,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:46.281858
239,validation_extract,ML00000322_frag_1,ML00000322,CHEMBL4062982,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.282085
240,validation_extract,ML00000322_frag_2,ML00000322,CHEMBL4062982,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.282291
241,validation_extract,ML00000322_frag_3,ML00000322,CHEMBL4062982,9,[9*]OC(=O)/C=C/C(C)=C/[C@@H](C)C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C/[C@@H](C)C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:46.282726
242,validation_extract,ML00008217_frag_0,ML00008217,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.322737
243,validation_extract,ML00008217_frag_1,ML00008217,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.322911
244,validation_extract,ML00008217_frag_2,ML00008217,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.323077
245,validation_extract,ML00007813_frag_0,ML00007813,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:46.351814
246,validation_extract,ML00007813_frag_1,ML00007813,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.351985
247,validation_extract,ML00007813_frag_2,ML00007813,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.352208
248,validation_extract,ML00007813_frag_3,ML00007813,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.352569
249,validation_extract,ML00007813_frag_4,ML00007813,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.352769
250,validation_extract,ML00007813_frag_5,ML00007813,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.352925
251,validation_extract,ML00007813_frag_6,ML00007813,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.353074
252,validation_extract,ML00008559_frag_0,ML00008559,,3,[3*]C(=O)CC/C=C\CC,*C(=O)CC/C=C\CC,True,1,True,SINGLE,2026-03-19 06:54:46.393167
253,validation_extract,ML00010105_frag_0,ML00010105,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:46.415422
254,validation_extract,ML00010105_frag_1,ML00010105,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.415626
255,validation_extract,ML00010105_frag_2,ML00010105,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:46.415863
256,validation_extract,ML00010105_frag_3,ML00010105,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.416071
257,validation_extract,ML00002807_frag_0,ML00002807,,3,[3*]C1CC1,*C1CC1,True,1,True,SINGLE,2026-03-19 06:54:46.457093
258,validation_extract,ML00002807_frag_1,ML00002807,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:46.457538
259,validation_extract,ML00002807_frag_2,ML00002807,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.457774
260,validation_extract,ML00002807_frag_3,ML00002807,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.457995
261,validation_extract,ML00005329_frag_0,ML00005329,,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:46.501720
262,validation_extract,ML00005329_frag_1,ML00005329,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.502017
263,validation_extract,ML00005329_frag_2,ML00005329,,7,[7*]OC(=O)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,*OC(=O)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,True,1,True,SINGLE,2026-03-19 06:54:46.503342
264,validation_extract,ML00005329_frag_3,ML00005329,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.504107
265,validation_extract,ML00005329_frag_4,ML00005329,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.504678
266,validation_extract,ML00005329_frag_5,ML00005329,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.504974
267,validation_extract,ML00009977_frag_0,ML00009977,,3,[3*]/C(C)=C/C=C/CC[C@H]1O[C@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/CC[C@H]1O[C@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:46.558746
268,validation_extract,ML00009977_frag_1,ML00009977,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.558955
269,validation_extract,ML00009977_frag_2,ML00009977,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:46.559182
270,validation_extract,ML00009977_frag_3,ML00009977,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.559370
271,validation_extract,ML00009977_frag_4,ML00009977,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.559546
272,validation_extract,ML00009977_frag_5,ML00009977,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.559718
273,validation_extract,ML00001056_frag_0,ML00001056,CHEMBL3400935,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.653266
274,validation_extract,ML00001056_frag_1,ML00001056,CHEMBL3400935,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.653471
275,validation_extract,ML00001056_frag_2,ML00001056,CHEMBL3400935,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.653649
276,validation_extract,ML00001056_frag_3,ML00001056,CHEMBL3400935,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.653816
277,validation_extract,ML00006676_frag_0,ML00006676,,3,[3*]C=CCNC(=O)/C=C\C=N\OC,*C=CCNC(=O)/C=C\C=N\OC,True,1,True,SINGLE,2026-03-19 06:54:46.714800
278,validation_extract,ML00006676_frag_1,ML00006676,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.714990
279,validation_extract,ML00002350_frag_0,ML00002350,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:46.776144
280,validation_extract,ML00002350_frag_1,ML00002350,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:46.776561
281,validation_extract,ML00002350_frag_2,ML00002350,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.776783
282,validation_extract,ML00002350_frag_3,ML00002350,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.777011
283,validation_extract,ML00008204_frag_0,ML00008204,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.810987
284,validation_extract,ML00008204_frag_1,ML00008204,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.811183
285,validation_extract,ML00008206_frag_0,ML00008206,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.838306
286,validation_extract,ML00008206_frag_1,ML00008206,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.838495
287,validation_extract,ML00007658_frag_0,ML00007658,,3,[3*]/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:46.900539
288,validation_extract,ML00007658_frag_1,ML00007658,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.900745
289,validation_extract,ML00007658_frag_2,ML00007658,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.900915
290,validation_extract,ML00007360_frag_0,ML00007360,,3,[3*]C=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*C=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:46.936835
291,validation_extract,ML00007360_frag_1,ML00007360,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.937272
292,validation_extract,ML00007360_frag_2,ML00007360,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.937486
293,validation_extract,ML00007360_frag_3,ML00007360,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.937668
294,validation_extract,ML00007360_frag_4,ML00007360,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.937832
295,validation_extract,ML00007360_frag_5,ML00007360,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.938008
296,validation_extract,ML00006750_frag_0,ML00006750,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:46.982145
297,validation_extract,ML00006750_frag_1,ML00006750,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.982429
298,validation_extract,ML00006750_frag_2,ML00006750,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:46.982647
299,validation_extract,ML00006750_frag_3,ML00006750,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:46.982831
300,validation_extract,ML00006750_frag_4,ML00006750,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.982983
301,validation_extract,ML00006750_frag_5,ML00006750,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.983128
302,validation_extract,ML00006750_frag_6,ML00006750,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](NC)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:46.983435
303,validation_extract,ML00006750_frag_7,ML00006750,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:46.983612
304,validation_extract,ML00007474_frag_0,ML00007474,,3,[3*]/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:47.060867
305,validation_extract,ML00007474_frag_1,ML00007474,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.061767
306,validation_extract,ML00007474_frag_2,ML00007474,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.062188
307,validation_extract,ML00007474_frag_3,ML00007474,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.062562
308,validation_extract,ML00008323_frag_0,ML00008323,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.130668
309,validation_extract,ML00007363_frag_0,ML00007363,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H](O)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H](O)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:47.173278
310,validation_extract,ML00007363_frag_1,ML00007363,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.173485
311,validation_extract,ML00007363_frag_2,ML00007363,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:47.173725
312,validation_extract,ML00007363_frag_3,ML00007363,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.173893
313,validation_extract,ML00007363_frag_4,ML00007363,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.174067
314,validation_extract,ML00007363_frag_5,ML00007363,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.174238
315,validation_extract,ML00008159_frag_0,ML00008159,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.216444
316,validation_extract,ML00008159_frag_1,ML00008159,,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:47.216643
317,validation_extract,ML00008159_frag_2,ML00008159,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:47.216805
318,validation_extract,ML00007481_frag_0,ML00007481,,3,[3*]/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:47.255205
319,validation_extract,ML00007481_frag_1,ML00007481,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.255409
320,validation_extract,ML00007481_frag_2,ML00007481,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.255579
321,validation_extract,ML00007430_frag_0,ML00007430,,3,[3*]C/C=C\NC(=O)/C=C\C=C/CC,*C/C=C\NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:47.287376
322,validation_extract,ML00007430_frag_1,ML00007430,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.287561
323,validation_extract,ML00007430_frag_2,ML00007430,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.287722
324,validation_extract,ML00006756_frag_0,ML00006756,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:47.318378
325,validation_extract,ML00006756_frag_1,ML00006756,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.318571
326,validation_extract,ML00006756_frag_2,ML00006756,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:47.318797
327,validation_extract,ML00006756_frag_3,ML00006756,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.319110
328,validation_extract,ML00006756_frag_4,ML00006756,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.319367
329,validation_extract,ML00006756_frag_5,ML00006756,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](NC)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@H](NC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:54:47.319863
330,validation_extract,ML00006756_frag_6,ML00006756,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.320054
331,validation_extract,ML00010859_frag_0,ML00010859,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:47.445478
332,validation_extract,ML00010859_frag_1,ML00010859,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.445696
333,validation_extract,ML00010859_frag_2,ML00010859,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:47.445920
334,validation_extract,ML00010859_frag_3,ML00010859,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.446105
335,validation_extract,ML00010859_frag_4,ML00010859,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.446278
336,validation_extract,ML00010859_frag_5,ML00010859,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:47.446479
337,validation_extract,ML00010859_frag_6,ML00010859,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.446655
338,validation_extract,ML00010957_frag_0,ML00010957,,3,[3*]C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:47.516605
339,validation_extract,ML00010957_frag_1,ML00010957,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.516833
340,validation_extract,ML00010957_frag_2,ML00010957,,7,[7*]OC(=O)NCC,*OC(=O)NCC,True,1,True,SINGLE,2026-03-19 06:54:47.517078
341,validation_extract,ML00010957_frag_3,ML00010957,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.517266
342,validation_extract,ML00010957_frag_4,ML00010957,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.517430
343,validation_extract,ML00010957_frag_5,ML00010957,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.517600
344,validation_extract,ML00008073_frag_0,ML00008073,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.582644
345,validation_extract,ML00008073_frag_1,ML00008073,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.582817
346,validation_extract,ML00008073_frag_2,ML00008073,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.582978
347,validation_extract,ML00002378_frag_0,ML00002378,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:47.613414
348,validation_extract,ML00002378_frag_1,ML00002378,,7,[7*]OC1CCC(N(C)C)C(C)O1,*OC1CCC(N(C)C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:54:47.613823
349,validation_extract,ML00002378_frag_2,ML00002378,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.614058
350,validation_extract,ML00002378_frag_3,ML00002378,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:47.614284
351,validation_extract,ML00007033_frag_0,ML00007033,,3,[3*]C/C=C/C(=O)[C@@H]1CSC(=O)N1C(C)=O,*C/C=C/C(=O)[C@@H]1CSC(=O)N1C(C)=O,True,1,True,SINGLE,2026-03-19 06:54:47.662331
352,validation_extract,ML00007033_frag_1,ML00007033,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.662538
353,validation_extract,ML00007033_frag_2,ML00007033,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.662726
354,validation_extract,ML00008248_frag_0,ML00008248,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.724613
355,validation_extract,ML00008248_frag_1,ML00008248,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.724786
356,validation_extract,ML00002278_frag_0,ML00002278,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:47.762101
357,validation_extract,ML00002278_frag_1,ML00002278,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.762345
358,validation_extract,ML00002278_frag_2,ML00002278,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.762567
359,validation_extract,ML00002278_frag_3,ML00002278,,9,[9*]OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@H](O)C[C@@H](C)O,*OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:47.762999
360,validation_extract,ML00010328_frag_0,ML00010328,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@@H](C)C(=O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@@H](C)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:47.812576
361,validation_extract,ML00010328_frag_1,ML00010328,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.812794
362,validation_extract,ML00010328_frag_2,ML00010328,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.812976
363,validation_extract,ML00010328_frag_3,ML00010328,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.813146
364,validation_extract,ML00010328_frag_4,ML00010328,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.813312
365,validation_extract,ML00010328_frag_5,ML00010328,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.813481
366,validation_extract,ML00007148_frag_0,ML00007148,,3,[3*]C(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:47.863193
367,validation_extract,ML00007148_frag_1,ML00007148,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.863430
368,validation_extract,ML00007148_frag_2,ML00007148,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:47.863630
369,validation_extract,ML00002064_frag_0,ML00002064,CHEMBL3623744,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:47.897131
370,validation_extract,ML00002064_frag_1,ML00002064,CHEMBL3623744,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.897433
371,validation_extract,ML00006838_frag_0,ML00006838,,3,[3*]C=C[C@H](C)C/C=C/[C@@H](C)O,*C=C[C@H](C)C/C=C/[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:47.947809
372,validation_extract,ML00006838_frag_1,ML00006838,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.948006
373,validation_extract,ML00006838_frag_2,ML00006838,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:47.948221
374,validation_extract,ML00006838_frag_3,ML00006838,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.948388
375,validation_extract,ML00006838_frag_4,ML00006838,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.948548
376,validation_extract,ML00006838_frag_5,ML00006838,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.948711
377,validation_extract,ML00008200_frag_0,ML00008200,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:47.990598
378,validation_extract,ML00008200_frag_1,ML00008200,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.990756
379,validation_extract,ML00008200_frag_2,ML00008200,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:47.990907
380,validation_extract,ML00008200_frag_3,ML00008200,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:47.991059
381,validation_extract,ML00000748_frag_0,ML00000748,CHEMBL1242564,3,[3*]/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.024614
382,validation_extract,ML00000748_frag_1,ML00000748,CHEMBL1242564,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.024835
383,validation_extract,ML00000748_frag_2,ML00000748,CHEMBL1242564,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:48.025037
384,validation_extract,ML00000748_frag_3,ML00000748,CHEMBL1242564,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.025207
385,validation_extract,ML00000748_frag_4,ML00000748,CHEMBL1242564,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.025373
386,validation_extract,ML00000748_frag_5,ML00000748,CHEMBL1242564,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.025536
387,validation_extract,ML00010846_frag_0,ML00010846,,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.082545
388,validation_extract,ML00010846_frag_1,ML00010846,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.082746
389,validation_extract,ML00010846_frag_2,ML00010846,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:48.082964
390,validation_extract,ML00010846_frag_3,ML00010846,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.083146
391,validation_extract,ML00010846_frag_4,ML00010846,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.083318
392,validation_extract,ML00010846_frag_5,ML00010846,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.083482
393,validation_extract,ML00010482_frag_0,ML00010482,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.160462
394,validation_extract,ML00010482_frag_1,ML00010482,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.160667
395,validation_extract,ML00010482_frag_2,ML00010482,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:48.160884
396,validation_extract,ML00010482_frag_3,ML00010482,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.161065
397,validation_extract,ML00010482_frag_4,ML00010482,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.161240
398,validation_extract,ML00010482_frag_5,ML00010482,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.161419
399,validation_extract,ML00007377_frag_0,ML00007377,,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@@H]1O[C@@H]1CC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@@H]1O[C@@H]1CC,True,1,True,SINGLE,2026-03-19 06:54:48.205140
400,validation_extract,ML00007377_frag_1,ML00007377,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.205323
401,validation_extract,ML00007377_frag_2,ML00007377,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:48.205533
402,validation_extract,ML00007377_frag_3,ML00007377,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.205706
403,validation_extract,ML00007377_frag_4,ML00007377,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.205868
404,validation_extract,ML00007377_frag_5,ML00007377,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.206031
405,validation_extract,ML00009168_frag_0,ML00009168,,3,[3*][C@@H](C)[C@H](O)[C@H](C)C/C=C\CNC(=O)[C@H](C)[C@@H](O)CCC,*[C@@H](C)[C@H](O)[C@H](C)C/C=C\CNC(=O)[C@H](C)[C@@H](O)CCC,True,1,True,SINGLE,2026-03-19 06:54:48.248346
406,validation_extract,ML00009168_frag_1,ML00009168,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.248547
407,validation_extract,ML00009168_frag_2,ML00009168,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.248727
408,validation_extract,ML00010235_frag_0,ML00010235,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@@](C)(O)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@@](C)(O)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.321616
409,validation_extract,ML00010235_frag_1,ML00010235,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.321841
410,validation_extract,ML00010235_frag_2,ML00010235,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.322045
411,validation_extract,ML00010235_frag_3,ML00010235,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.322223
412,validation_extract,ML00010235_frag_4,ML00010235,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.322398
413,validation_extract,ML00010235_frag_5,ML00010235,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.322567
414,validation_extract,ML00008019_frag_0,ML00008019,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.371216
415,validation_extract,ML00008019_frag_1,ML00008019,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:48.371385
416,validation_extract,ML00002637_frag_0,ML00002637,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:48.416818
417,validation_extract,ML00002637_frag_1,ML00002637,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:48.417234
418,validation_extract,ML00002637_frag_2,ML00002637,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.417585
419,validation_extract,ML00002637_frag_3,ML00002637,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:48.417853
420,validation_extract,ML00006651_frag_0,ML00006651,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:48.454691
421,validation_extract,ML00006651_frag_1,ML00006651,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.454913
422,validation_extract,ML00006651_frag_2,ML00006651,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:48.455357
423,validation_extract,ML00006651_frag_3,ML00006651,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.455544
424,validation_extract,ML00006651_frag_4,ML00006651,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.455705
425,validation_extract,ML00006651_frag_5,ML00006651,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:48.456017
426,validation_extract,ML00006651_frag_6,ML00006651,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.456195
427,validation_extract,ML00007536_frag_0,ML00007536,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:48.504954
428,validation_extract,ML00007536_frag_1,ML00007536,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.505170
429,validation_extract,ML00007536_frag_2,ML00007536,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.505375
430,validation_extract,ML00007536_frag_3,ML00007536,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:48.505557
431,validation_extract,ML00007536_frag_4,ML00007536,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.505730
432,validation_extract,ML00007536_frag_5,ML00007536,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.505887
433,validation_extract,ML00007536_frag_6,ML00007536,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:48.506218
434,validation_extract,ML00007536_frag_7,ML00007536,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.506437
435,validation_extract,ML00010840_frag_0,ML00010840,,3,[3*]/C(C)=C\C=C\C(C)(O)CC1OC1C(C)C(O)CC,*/C(C)=C\C=C\C(C)(O)CC1OC1C(C)C(O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.555688
436,validation_extract,ML00010840_frag_1,ML00010840,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.555910
437,validation_extract,ML00010840_frag_2,ML00010840,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:48.556142
438,validation_extract,ML00010840_frag_3,ML00010840,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.556335
439,validation_extract,ML00010840_frag_4,ML00010840,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.556599
440,validation_extract,ML00010840_frag_5,ML00010840,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.556806
441,validation_extract,ML00008060_frag_0,ML00008060,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.597933
442,validation_extract,ML00008060_frag_1,ML00008060,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.598108
443,validation_extract,ML00008060_frag_2,ML00008060,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.598250
444,validation_extract,ML00008714_frag_0,ML00008714,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.652777
445,validation_extract,ML00008714_frag_1,ML00008714,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:48.653099
446,validation_extract,ML00008049_frag_0,ML00008049,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.680414
447,validation_extract,ML00008049_frag_1,ML00008049,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.680624
448,validation_extract,ML00008049_frag_2,ML00008049,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.680774
449,validation_extract,ML00000895_frag_0,ML00000895,CHEMBL1240973,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.712810
450,validation_extract,ML00000895_frag_1,ML00000895,CHEMBL1240973,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.713143
451,validation_extract,ML00000895_frag_2,ML00000895,CHEMBL1240973,7,[7*]OC(=O)NCCOCCOCCNC(=O)CCCCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1,*OC(=O)NCCOCCOCCNC(=O)CCCCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1,True,1,True,SINGLE,2026-03-19 06:54:48.714097
452,validation_extract,ML00000895_frag_3,ML00000895,CHEMBL1240973,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.714545
453,validation_extract,ML00000895_frag_4,ML00000895,CHEMBL1240973,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.715012
454,validation_extract,ML00000895_frag_5,ML00000895,CHEMBL1240973,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.715527
455,validation_extract,ML00008741_frag_0,ML00008741,,3,[3*]CCCCCCC,*CCCCCCC,True,1,True,SINGLE,2026-03-19 06:54:48.761658
456,validation_extract,ML00008112_frag_0,ML00008112,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.813436
457,validation_extract,ML00008112_frag_1,ML00008112,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:48.813635
458,validation_extract,ML00008112_frag_2,ML00008112,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:48.813811
459,validation_extract,ML00008112_frag_3,ML00008112,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.813951
460,validation_extract,ML00010327_frag_0,ML00010327,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.881081
461,validation_extract,ML00010327_frag_1,ML00010327,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.881290
462,validation_extract,ML00010327_frag_2,ML00010327,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.881471
463,validation_extract,ML00010327_frag_3,ML00010327,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.881643
464,validation_extract,ML00010327_frag_4,ML00010327,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.881812
465,validation_extract,ML00010327_frag_5,ML00010327,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.881992
466,validation_extract,ML00008071_frag_0,ML00008071,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.923749
467,validation_extract,ML00008071_frag_1,ML00008071,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.923900
468,validation_extract,ML00008071_frag_2,ML00008071,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.924042
469,validation_extract,ML00003885_frag_0,ML00003885,,3,[3*]/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:48.960287
470,validation_extract,ML00003885_frag_1,ML00003885,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.960522
471,validation_extract,ML00003885_frag_2,ML00003885,,7,[7*]OC(=O)N1CCN(C2CCCCCC2)CC1,*OC(=O)N1CCN(C2CCCCCC2)CC1,True,1,True,SINGLE,2026-03-19 06:54:48.960918
472,validation_extract,ML00003885_frag_3,ML00003885,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:48.961126
473,validation_extract,ML00003885_frag_4,ML00003885,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.961329
474,validation_extract,ML00003885_frag_5,ML00003885,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:48.961526
475,validation_extract,ML00007476_frag_0,ML00007476,,3,[3*]/C(C)=C\C(C)C(=O)CC(O)CC1CC(=O)NC(=O)C1,*/C(C)=C\C(C)C(=O)CC(O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:49.002864
476,validation_extract,ML00007476_frag_1,ML00007476,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.003064
477,validation_extract,ML00010784_frag_0,ML00010784,,3,[3*]/C(C)=C/CC[C@@H](C)C[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)CC,*/C(C)=C/CC[C@@H](C)C[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:49.065269
478,validation_extract,ML00010784_frag_1,ML00010784,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.065507
479,validation_extract,ML00010784_frag_2,ML00010784,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:49.065755
480,validation_extract,ML00010784_frag_3,ML00010784,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.065952
481,validation_extract,ML00010784_frag_4,ML00010784,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.066140
482,validation_extract,ML00010784_frag_5,ML00010784,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.066325
483,validation_extract,ML00007803_frag_0,ML00007803,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:49.139410
484,validation_extract,ML00007803_frag_1,ML00007803,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.139578
485,validation_extract,ML00007803_frag_2,ML00007803,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.139741
486,validation_extract,ML00007803_frag_3,ML00007803,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.139894
487,validation_extract,ML00007803_frag_4,ML00007803,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.140044
488,validation_extract,ML00007803_frag_5,ML00007803,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.140194
489,validation_extract,ML00007803_frag_6,ML00007803,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.140335
490,validation_extract,ML00008079_frag_0,ML00008079,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.181343
491,validation_extract,ML00008079_frag_1,ML00008079,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.181521
492,validation_extract,ML00008079_frag_2,ML00008079,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.181676
493,validation_extract,ML00007147_frag_0,ML00007147,,3,[3*]C(C)=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:49.210564
494,validation_extract,ML00007147_frag_1,ML00007147,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.210788
495,validation_extract,ML00007147_frag_2,ML00007147,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.210972
496,validation_extract,ML00007147_frag_3,ML00007147,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:49.211159
497,validation_extract,ML00006754_frag_0,ML00006754,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:49.251359
498,validation_extract,ML00006754_frag_1,ML00006754,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.251853
499,validation_extract,ML00006754_frag_2,ML00006754,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.252095
500,validation_extract,ML00006754_frag_3,ML00006754,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.252273
501,validation_extract,ML00006754_frag_4,ML00006754,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.252442
502,validation_extract,ML00006754_frag_5,ML00006754,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](NC)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:49.252727
503,validation_extract,ML00006754_frag_6,ML00006754,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.252879
504,validation_extract,ML00002277_frag_0,ML00002277,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:49.310108
505,validation_extract,ML00002277_frag_1,ML00002277,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.310385
506,validation_extract,ML00002277_frag_2,ML00002277,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.310605
507,validation_extract,ML00002277_frag_3,ML00002277,,9,[9*]OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:49.311027
508,validation_extract,ML00010106_frag_0,ML00010106,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@@H](C)C(=O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@@H](C)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:49.365762
509,validation_extract,ML00010106_frag_1,ML00010106,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.365969
510,validation_extract,ML00010106_frag_2,ML00010106,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:49.366195
511,validation_extract,ML00010106_frag_3,ML00010106,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.366381
512,validation_extract,ML00010106_frag_4,ML00010106,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.366555
513,validation_extract,ML00010106_frag_5,ML00010106,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.366735
514,validation_extract,ML00007475_frag_0,ML00007475,,3,[3*]/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:49.406467
515,validation_extract,ML00007475_frag_1,ML00007475,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.406662
516,validation_extract,ML00007475_frag_2,ML00007475,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.406841
517,validation_extract,ML00007475_frag_3,ML00007475,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.407014
518,validation_extract,ML00002102_frag_0,ML00002102,CHEMBL2420697,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:49.453171
519,validation_extract,ML00002102_frag_1,ML00002102,CHEMBL2420697,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.453370
520,validation_extract,ML00002102_frag_2,ML00002102,CHEMBL2420697,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:49.453593
521,validation_extract,ML00002102_frag_3,ML00002102,CHEMBL2420697,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.453766
522,validation_extract,ML00002102_frag_4,ML00002102,CHEMBL2420697,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.453944
523,validation_extract,ML00002102_frag_5,ML00002102,CHEMBL2420697,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.454123
524,validation_extract,ML00007527_frag_0,ML00007527,,3,[3*]C(C)O,*C(C)O,True,1,True,SINGLE,2026-03-19 06:54:49.506971
525,validation_extract,ML00007527_frag_1,ML00007527,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.507152
526,validation_extract,ML00007527_frag_2,ML00007527,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.507330
527,validation_extract,ML00007527_frag_3,ML00007527,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.507493
528,validation_extract,ML00007527_frag_4,ML00007527,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.507652
529,validation_extract,ML00007527_frag_5,ML00007527,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:54:49.507955
530,validation_extract,ML00007527_frag_6,ML00007527,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.508121
531,validation_extract,ML00007023_frag_0,ML00007023,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.642356
532,validation_extract,ML00007023_frag_1,ML00007023,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.642552
533,validation_extract,ML00008160_frag_0,ML00008160,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.702960
534,validation_extract,ML00008160_frag_1,ML00008160,,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:49.703139
535,validation_extract,ML00008160_frag_2,ML00008160,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.703295
536,validation_extract,ML00007544_frag_0,ML00007544,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:49.752761
537,validation_extract,ML00007544_frag_1,ML00007544,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.752936
538,validation_extract,ML00007544_frag_2,ML00007544,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.753108
539,validation_extract,ML00007544_frag_3,ML00007544,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.753274
540,validation_extract,ML00007544_frag_4,ML00007544,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.753441
541,validation_extract,ML00007544_frag_5,ML00007544,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:49.753775
542,validation_extract,ML00007544_frag_6,ML00007544,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.753946
543,validation_extract,ML00007379_frag_0,ML00007379,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@H](C)O,*C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:49.803144
544,validation_extract,ML00007379_frag_1,ML00007379,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.803352
545,validation_extract,ML00007379_frag_2,ML00007379,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:49.803581
546,validation_extract,ML00007379_frag_3,ML00007379,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.803759
547,validation_extract,ML00007379_frag_4,ML00007379,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.803926
548,validation_extract,ML00007379_frag_5,ML00007379,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.804102
549,validation_extract,ML00001830_frag_0,ML00001830,CHEMBL1077980,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.857462
550,validation_extract,ML00001830_frag_1,ML00001830,CHEMBL1077980,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.857633
551,validation_extract,ML00001830_frag_2,ML00001830,CHEMBL1077980,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.857795
552,validation_extract,ML00009902_frag_0,ML00009902,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:49.887716
553,validation_extract,ML00009902_frag_1,ML00009902,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.887920
554,validation_extract,ML00009902_frag_2,ML00009902,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.888106
555,validation_extract,ML00009902_frag_3,ML00009902,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.888288
556,validation_extract,ML00008197_frag_0,ML00008197,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.920703
557,validation_extract,ML00008197_frag_1,ML00008197,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:49.920872
558,validation_extract,ML00008197_frag_2,ML00008197,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:49.921032
559,validation_extract,ML00006657_frag_0,ML00006657,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:49.949291
560,validation_extract,ML00007831_frag_0,ML00007831,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:50.024124
561,validation_extract,ML00007831_frag_1,ML00007831,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.024301
562,validation_extract,ML00007831_frag_2,ML00007831,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.024458
563,validation_extract,ML00007831_frag_3,ML00007831,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.024602
564,validation_extract,ML00007831_frag_4,ML00007831,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.024748
565,validation_extract,ML00007831_frag_5,ML00007831,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.024890
566,validation_extract,ML00007831_frag_6,ML00007831,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.025029
567,validation_extract,ML00007356_frag_0,ML00007356,,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:50.110024
568,validation_extract,ML00007356_frag_1,ML00007356,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.110234
569,validation_extract,ML00006677_frag_0,ML00006677,,3,[3*]C=CCNC(=O)/C=C\C=N\OC,*C=CCNC(=O)/C=C\C=N\OC,True,1,True,SINGLE,2026-03-19 06:54:50.144360
570,validation_extract,ML00006677_frag_1,ML00006677,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.144566
571,validation_extract,ML00008059_frag_0,ML00008059,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.189122
572,validation_extract,ML00008059_frag_1,ML00008059,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.189286
573,validation_extract,ML00008059_frag_2,ML00008059,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.189428
574,validation_extract,ML00008188_frag_0,ML00008188,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.225988
575,validation_extract,ML00008188_frag_1,ML00008188,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.226171
576,validation_extract,ML00008188_frag_2,ML00008188,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.226335
577,validation_extract,ML00010311_frag_0,ML00010311,,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:50.262921
578,validation_extract,ML00010311_frag_1,ML00010311,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.263129
579,validation_extract,ML00008056_frag_0,ML00008056,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.300018
580,validation_extract,ML00008056_frag_1,ML00008056,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.300180
581,validation_extract,ML00008056_frag_2,ML00008056,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.300326
582,validation_extract,ML00007790_frag_0,ML00007790,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.355738
583,validation_extract,ML00007790_frag_1,ML00007790,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.355899
584,validation_extract,ML00008027_frag_0,ML00008027,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.391488
585,validation_extract,ML00008027_frag_1,ML00008027,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.391653
586,validation_extract,ML00008013_frag_0,ML00008013,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.483538
587,validation_extract,ML00008013_frag_1,ML00008013,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.483791
588,validation_extract,ML00008070_frag_0,ML00008070,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.647341
589,validation_extract,ML00008070_frag_1,ML00008070,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.647534
590,validation_extract,ML00008070_frag_2,ML00008070,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.647691
591,validation_extract,ML00002808_frag_0,ML00002808,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:54:50.679776
592,validation_extract,ML00002808_frag_1,ML00002808,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:50.680210
593,validation_extract,ML00002808_frag_2,ML00002808,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.680536
594,validation_extract,ML00002808_frag_3,ML00002808,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.680793
595,validation_extract,ML00007478_frag_0,ML00007478,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:50.758690
596,validation_extract,ML00007478_frag_1,ML00007478,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.758901
597,validation_extract,ML00008384_frag_0,ML00008384,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.839164
598,validation_extract,ML00008384_frag_1,ML00008384,,7,[7*]SCC(O)C(=O)O,*SCC(O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:54:50.839511
599,validation_extract,ML00008384_frag_2,ML00008384,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.839739
600,validation_extract,ML00006697_frag_0,ML00006697,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.888753
601,validation_extract,ML00006697_frag_1,ML00006697,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.888930
602,validation_extract,ML00010833_frag_0,ML00010833,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:50.940588
603,validation_extract,ML00010833_frag_1,ML00010833,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.940805
604,validation_extract,ML00010833_frag_2,ML00010833,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:50.941023
605,validation_extract,ML00010833_frag_3,ML00010833,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.941211
606,validation_extract,ML00010833_frag_4,ML00010833,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.941436
607,validation_extract,ML00010833_frag_5,ML00010833,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:50.941629
608,validation_extract,ML00008075_frag_0,ML00008075,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:50.988325
609,validation_extract,ML00008075_frag_1,ML00008075,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:50.988504
610,validation_extract,ML00005754_frag_0,ML00005754,,3,[3*][C@@H](C)C/C(C)=C/[C@H](C)[C@@H](O)C[C@H](C)O,*[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:51.043044
611,validation_extract,ML00005754_frag_1,ML00005754,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.043280
612,validation_extract,ML00005754_frag_2,ML00005754,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.043501
613,validation_extract,ML00005754_frag_3,ML00005754,,9,[9*]OC(=O)/C=C/C(C)=C\C(C)=C\C=C\C(C)=C\[C@H](O)[C@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C\C(C)=C\C=C\C(C)=C\[C@H](O)[C@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:51.043970
614,validation_extract,ML00001060_frag_0,ML00001060,CHEMBL1078175,4,[4*]F,*F,True,1,True,SINGLE,2026-03-19 06:54:51.133822
615,validation_extract,ML00001060_frag_1,ML00001060,CHEMBL1078175,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.133984
616,validation_extract,ML00001060_frag_2,ML00001060,CHEMBL1078175,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.134126
617,validation_extract,ML00001060_frag_3,ML00001060,CHEMBL1078175,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.134286
618,validation_extract,ML00008193_frag_0,ML00008193,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.173924
619,validation_extract,ML00008193_frag_1,ML00008193,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.174097
620,validation_extract,ML00008193_frag_2,ML00008193,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.174247
621,validation_extract,ML00007406_frag_0,ML00007406,,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:51.209182
622,validation_extract,ML00007406_frag_1,ML00007406,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.209378
623,validation_extract,ML00007406_frag_2,ML00007406,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.209582
624,validation_extract,ML00001910_frag_0,ML00001910,CHEMBL2420608,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:51.239515
625,validation_extract,ML00001910_frag_1,ML00001910,CHEMBL2420608,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.239723
626,validation_extract,ML00001910_frag_2,ML00001910,CHEMBL2420608,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:51.239958
627,validation_extract,ML00001910_frag_3,ML00001910,CHEMBL2420608,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.240147
628,validation_extract,ML00001910_frag_4,ML00001910,CHEMBL2420608,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.240319
629,validation_extract,ML00001910_frag_5,ML00001910,CHEMBL2420608,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.240505
630,validation_extract,ML00007545_frag_0,ML00007545,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:51.281125
631,validation_extract,ML00007545_frag_1,ML00007545,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.281315
632,validation_extract,ML00007545_frag_2,ML00007545,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.281479
633,validation_extract,ML00007545_frag_3,ML00007545,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.281635
634,validation_extract,ML00007545_frag_4,ML00007545,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.281787
635,validation_extract,ML00007545_frag_5,ML00007545,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:54:51.282130
636,validation_extract,ML00007545_frag_6,ML00007545,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.282284
637,validation_extract,ML00002793_frag_0,ML00002793,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:51.332103
638,validation_extract,ML00002793_frag_1,ML00002793,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:51.332496
639,validation_extract,ML00002793_frag_2,ML00002793,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.332722
640,validation_extract,ML00002793_frag_3,ML00002793,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.332939
641,validation_extract,ML00002381_frag_0,ML00002381,,3,[3*]CCC,*CCC,True,1,True,SINGLE,2026-03-19 06:54:51.495807
642,validation_extract,ML00002381_frag_1,ML00002381,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:51.496219
643,validation_extract,ML00002381_frag_2,ML00002381,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.496482
644,validation_extract,ML00002381_frag_3,ML00002381,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.496702
645,validation_extract,ML00007044_frag_0,ML00007044,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.532167
646,validation_extract,ML00008050_frag_0,ML00008050,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.584301
647,validation_extract,ML00007435_frag_0,ML00007435,,3,[3*]C/C=C/NC(=O)/C=C\C=C/CC,*C/C=C/NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:51.616030
648,validation_extract,ML00007435_frag_1,ML00007435,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.616241
649,validation_extract,ML00007435_frag_2,ML00007435,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.616398
650,validation_extract,ML00008556_frag_0,ML00008556,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.654978
651,validation_extract,ML00008556_frag_1,ML00008556,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.655159
652,validation_extract,ML00000040_frag_0,ML00000040,CHEMBL1242745,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:51.702278
653,validation_extract,ML00000040_frag_1,ML00000040,CHEMBL1242745,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.702926
654,validation_extract,ML00000040_frag_2,ML00000040,CHEMBL1242745,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:51.703198
655,validation_extract,ML00000040_frag_3,ML00000040,CHEMBL1242745,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.703393
656,validation_extract,ML00000040_frag_4,ML00000040,CHEMBL1242745,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.703652
657,validation_extract,ML00000040_frag_5,ML00000040,CHEMBL1242745,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.703867
658,validation_extract,ML00008216_frag_0,ML00008216,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.774821
659,validation_extract,ML00008216_frag_1,ML00008216,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.774982
660,validation_extract,ML00008216_frag_2,ML00008216,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.775148
661,validation_extract,ML00002636_frag_0,ML00002636,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:51.821066
662,validation_extract,ML00002636_frag_1,ML00002636,,7,[7*]O[C@@H]1CC[C@@H](NCC)[C@H](C)O1,*O[C@@H]1CC[C@@H](NCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:51.821597
663,validation_extract,ML00002636_frag_2,ML00002636,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.821972
664,validation_extract,ML00002636_frag_3,ML00002636,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:51.822222
665,validation_extract,ML00007791_frag_0,ML00007791,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.905915
666,validation_extract,ML00007791_frag_1,ML00007791,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.906204
667,validation_extract,ML00007795_frag_0,ML00007795,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:51.983494
668,validation_extract,ML00007795_frag_1,ML00007795,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:51.983674
669,validation_extract,ML00007656_frag_0,ML00007656,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:52.031908
670,validation_extract,ML00007656_frag_1,ML00007656,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.032131
671,validation_extract,ML00002400_frag_0,ML00002400,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:52.077361
672,validation_extract,ML00002400_frag_1,ML00002400,,7,[7*]O[C@H]1CC[C@@H](NC)[C@@H](C)O1,*O[C@H]1CC[C@@H](NC)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:52.077731
673,validation_extract,ML00002400_frag_2,ML00002400,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.077972
674,validation_extract,ML00002400_frag_3,ML00002400,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:52.078196
675,validation_extract,ML00007477_frag_0,ML00007477,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:52.134167
676,validation_extract,ML00007477_frag_1,ML00007477,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.134407
677,validation_extract,ML00002279_frag_0,ML00002279,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:52.182470
678,validation_extract,ML00002279_frag_1,ML00002279,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.182699
679,validation_extract,ML00002279_frag_2,ML00002279,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.182898
680,validation_extract,ML00002279_frag_3,ML00002279,,9,[9*]OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C/C[C@H](O)C[C@@H](C)O,*OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C/C[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:52.183315
681,validation_extract,ML00001094_frag_0,ML00001094,CHEMBL1242374,3,[3*]/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:52.250012
682,validation_extract,ML00001094_frag_1,ML00001094,CHEMBL1242374,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.250232
683,validation_extract,ML00001094_frag_2,ML00001094,CHEMBL1242374,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.250441
684,validation_extract,ML00001094_frag_3,ML00001094,CHEMBL1242374,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.250677
685,validation_extract,ML00001094_frag_4,ML00001094,CHEMBL1242374,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.250836
686,validation_extract,ML00001094_frag_5,ML00001094,CHEMBL1242374,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.251007
687,validation_extract,ML00010274_frag_0,ML00010274,,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:52.293409
688,validation_extract,ML00010274_frag_1,ML00010274,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.293614
689,validation_extract,ML00010274_frag_2,ML00010274,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.293806
690,validation_extract,ML00007413_frag_0,ML00007413,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.340823
691,validation_extract,ML00007413_frag_1,ML00007413,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:52.341078
692,validation_extract,ML00007426_frag_0,ML00007426,,3,[3*]C/C=C/NC(=O)/C=C\C=C/CC,*C/C=C/NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:52.437330
693,validation_extract,ML00007426_frag_1,ML00007426,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.437511
694,validation_extract,ML00007426_frag_2,ML00007426,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.437671
695,validation_extract,ML00010900_frag_0,ML00010900,,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:52.473399
696,validation_extract,ML00010900_frag_1,ML00010900,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.473621
697,validation_extract,ML00010900_frag_2,ML00010900,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:52.473846
698,validation_extract,ML00010900_frag_3,ML00010900,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.474026
699,validation_extract,ML00010900_frag_4,ML00010900,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.474205
700,validation_extract,ML00010900_frag_5,ML00010900,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.474371
701,validation_extract,ML00002284_frag_0,ML00002284,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:52.514361
702,validation_extract,ML00002284_frag_1,ML00002284,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.514684
703,validation_extract,ML00002284_frag_2,ML00002284,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.514900
704,validation_extract,ML00002284_frag_3,ML00002284,,9,[9*]OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C\C[C@H](O)C[C@@H](C)O,*OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C\C[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:52.515316
705,validation_extract,ML00000377_frag_0,ML00000377,CHEMBL393258,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.556669
706,validation_extract,ML00007982_frag_0,ML00007982,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.590368
707,validation_extract,ML00007982_frag_1,ML00007982,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.590556
708,validation_extract,ML00007982_frag_2,ML00007982,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:52.590719
709,validation_extract,ML00007982_frag_3,ML00007982,,11,[11*]SCC(=O)O,*SCC(=O)O,True,1,True,SINGLE,2026-03-19 06:54:52.590931
710,validation_extract,ML00002750_frag_0,ML00002750,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:52.745609
711,validation_extract,ML00002750_frag_1,ML00002750,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.745858
712,validation_extract,ML00002750_frag_2,ML00002750,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.746074
713,validation_extract,ML00002750_frag_3,ML00002750,,9,[9*]OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@@H](O)C[C@@H](O)CC,*OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C/C[C@@H](O)C[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:52.746506
714,validation_extract,ML00000351_frag_0,ML00000351,CHEMBL1643633,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.810124
715,validation_extract,ML00000351_frag_1,ML00000351,CHEMBL1643633,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:52.810352
716,validation_extract,ML00000351_frag_2,ML00000351,CHEMBL1643633,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:52.810524
717,validation_extract,ML00000732_frag_0,ML00000732,CHEMBL1242284,3,[3*]C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:52.862973
718,validation_extract,ML00000732_frag_1,ML00000732,CHEMBL1242284,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.863385
719,validation_extract,ML00000732_frag_2,ML00000732,CHEMBL1242284,7,[7*]OC(=O)NCC,*OC(=O)NCC,True,1,True,SINGLE,2026-03-19 06:54:52.863947
720,validation_extract,ML00000732_frag_3,ML00000732,CHEMBL1242284,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.864334
721,validation_extract,ML00000732_frag_4,ML00000732,CHEMBL1242284,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.864635
722,validation_extract,ML00000732_frag_5,ML00000732,CHEMBL1242284,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.864956
723,validation_extract,ML00001201_frag_0,ML00001201,CHEMBL2420603,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:52.935966
724,validation_extract,ML00001201_frag_1,ML00001201,CHEMBL2420603,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.936320
725,validation_extract,ML00001201_frag_2,ML00001201,CHEMBL2420603,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:52.936581
726,validation_extract,ML00001201_frag_3,ML00001201,CHEMBL2420603,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:52.936778
727,validation_extract,ML00001201_frag_4,ML00001201,CHEMBL2420603,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.936963
728,validation_extract,ML00001201_frag_5,ML00001201,CHEMBL2420603,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:52.937147
729,validation_extract,ML00002282_frag_0,ML00002282,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:53.009792
730,validation_extract,ML00002282_frag_1,ML00002282,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.010040
731,validation_extract,ML00002282_frag_2,ML00002282,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.010259
732,validation_extract,ML00002282_frag_3,ML00002282,,9,[9*]OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C\C[C@H](O)C[C@@H](C)O,*OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C\C[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:53.010677
733,validation_extract,ML00007800_frag_0,ML00007800,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.135895
734,validation_extract,ML00007078_frag_0,ML00007078,,3,[3*]C[C@@H](C)C(=C)CC,*C[C@@H](C)C(=C)CC,True,1,True,SINGLE,2026-03-19 06:54:53.165853
735,validation_extract,ML00007078_frag_1,ML00007078,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.166055
736,validation_extract,ML00007078_frag_2,ML00007078,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.166227
737,validation_extract,ML00007078_frag_3,ML00007078,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:53.166385
738,validation_extract,ML00007078_frag_4,ML00007078,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.166540
739,validation_extract,ML00007078_frag_5,ML00007078,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.166691
740,validation_extract,ML00007436_frag_0,ML00007436,,3,[3*]C/C=C/NC(=O)/C=C\C=C/CC,*C/C=C/NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:53.208165
741,validation_extract,ML00007436_frag_1,ML00007436,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.208366
742,validation_extract,ML00007436_frag_2,ML00007436,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.208546
743,validation_extract,ML00001156_frag_0,ML00001156,CHEMBL1242654,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@@](C)(O)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@@](C)(O)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:53.277505
744,validation_extract,ML00001156_frag_1,ML00001156,CHEMBL1242654,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.277737
745,validation_extract,ML00001156_frag_2,ML00001156,CHEMBL1242654,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:53.277975
746,validation_extract,ML00001156_frag_3,ML00001156,CHEMBL1242654,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.278161
747,validation_extract,ML00001156_frag_4,ML00001156,CHEMBL1242654,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.278341
748,validation_extract,ML00001156_frag_5,ML00001156,CHEMBL1242654,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.278520
749,validation_extract,ML00010112_frag_0,ML00010112,,3,[3*]C(C)=C[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*C(C)=C[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:53.338822
750,validation_extract,ML00010112_frag_1,ML00010112,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.339153
751,validation_extract,ML00010112_frag_2,ML00010112,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.339395
752,validation_extract,ML00010112_frag_3,ML00010112,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:53.339620
753,validation_extract,ML00010112_frag_4,ML00010112,,11,[11*]SC[C@H](N)C(=O)O,*SC[C@H](N)C(=O)O,True,1,True,SINGLE,2026-03-19 06:54:53.339951
754,validation_extract,ML00008083_frag_0,ML00008083,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.503041
755,validation_extract,ML00008083_frag_1,ML00008083,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.503382
756,validation_extract,ML00008083_frag_2,ML00008083,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:53.503824
757,validation_extract,ML00008083_frag_3,ML00008083,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.504002
758,validation_extract,ML00008063_frag_0,ML00008063,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.597794
759,validation_extract,ML00008063_frag_1,ML00008063,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.598035
760,validation_extract,ML00008063_frag_2,ML00008063,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:53.598213
761,validation_extract,ML00007788_frag_0,ML00007788,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.641980
762,validation_extract,ML00007788_frag_1,ML00007788,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.642178
763,validation_extract,ML00001972_frag_0,ML00001972,CHEMBL2417583,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:53.672264
764,validation_extract,ML00001972_frag_1,ML00001972,CHEMBL2417583,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.672598
765,validation_extract,ML00001972_frag_2,ML00001972,CHEMBL2417583,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:53.672944
766,validation_extract,ML00001972_frag_3,ML00001972,CHEMBL2417583,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.673166
767,validation_extract,ML00001972_frag_4,ML00001972,CHEMBL2417583,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.673427
768,validation_extract,ML00001972_frag_5,ML00001972,CHEMBL2417583,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:53.673721
769,validation_extract,ML00001055_frag_0,ML00001055,CHEMBL3400936,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.737948
770,validation_extract,ML00001055_frag_1,ML00001055,CHEMBL3400936,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.738218
771,validation_extract,ML00001055_frag_2,ML00001055,CHEMBL3400936,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.738573
772,validation_extract,ML00001055_frag_3,ML00001055,CHEMBL3400936,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.739045
773,validation_extract,ML00001055_frag_4,ML00001055,CHEMBL3400936,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:53.739401
774,validation_extract,ML00001200_frag_0,ML00001200,CHEMBL2420695,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:53.798846
775,validation_extract,ML00001200_frag_1,ML00001200,CHEMBL2420695,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.799119
776,validation_extract,ML00001200_frag_2,ML00001200,CHEMBL2420695,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:53.799366
777,validation_extract,ML00001200_frag_3,ML00001200,CHEMBL2420695,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.799561
778,validation_extract,ML00001200_frag_4,ML00001200,CHEMBL2420695,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.799772
779,validation_extract,ML00001200_frag_5,ML00001200,CHEMBL2420695,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.800035
780,validation_extract,ML00002696_frag_0,ML00002696,,3,[3*]CCC,*CCC,True,1,True,SINGLE,2026-03-19 06:54:53.883418
781,validation_extract,ML00002696_frag_1,ML00002696,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:53.883874
782,validation_extract,ML00002696_frag_2,ML00002696,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.884114
783,validation_extract,ML00002696_frag_3,ML00002696,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:53.884343
784,validation_extract,ML00006749_frag_0,ML00006749,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:53.931121
785,validation_extract,ML00006749_frag_1,ML00006749,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.931339
786,validation_extract,ML00006749_frag_2,ML00006749,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:53.931516
787,validation_extract,ML00006749_frag_3,ML00006749,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:53.931689
788,validation_extract,ML00006749_frag_4,ML00006749,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.931852
789,validation_extract,ML00006749_frag_5,ML00006749,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.932013
790,validation_extract,ML00006749_frag_6,ML00006749,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:53.932336
791,validation_extract,ML00006749_frag_7,ML00006749,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:53.932504
792,validation_extract,ML00008168_frag_0,ML00008168,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.009796
793,validation_extract,ML00008026_frag_0,ML00008026,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.058494
794,validation_extract,ML00008026_frag_1,ML00008026,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.058673
795,validation_extract,ML00002454_frag_0,ML00002454,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:54.124310
796,validation_extract,ML00002454_frag_1,ML00002454,,7,[7*]O[C@H]1CC[C@H](O)[C@@H](C)O1,*O[C@H]1CC[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:54.124667
797,validation_extract,ML00002454_frag_2,ML00002454,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.124889
798,validation_extract,ML00002454_frag_3,ML00002454,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.125093
799,validation_extract,ML00002698_frag_0,ML00002698,,3,[3*][C@@H](C)CC,*[C@@H](C)CC,True,1,True,SINGLE,2026-03-19 06:54:54.202869
800,validation_extract,ML00002698_frag_1,ML00002698,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:54.203332
801,validation_extract,ML00002698_frag_2,ML00002698,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.203561
802,validation_extract,ML00002698_frag_3,ML00002698,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.203791
803,validation_extract,ML00006751_frag_0,ML00006751,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:54.290059
804,validation_extract,ML00006751_frag_1,ML00006751,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.290261
805,validation_extract,ML00006751_frag_2,ML00006751,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.290444
806,validation_extract,ML00006751_frag_3,ML00006751,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.290617
807,validation_extract,ML00006751_frag_4,ML00006751,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.290781
808,validation_extract,ML00006751_frag_5,ML00006751,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.290944
809,validation_extract,ML00006751_frag_6,ML00006751,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:54.291250
810,validation_extract,ML00006751_frag_7,ML00006751,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.291422
811,validation_extract,ML00008069_frag_0,ML00008069,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.361757
812,validation_extract,ML00008069_frag_1,ML00008069,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.361953
813,validation_extract,ML00008069_frag_2,ML00008069,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.362112
814,validation_extract,ML00008366_frag_0,ML00008366,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.392626
815,validation_extract,ML00001084_frag_0,ML00001084,CHEMBL1669762,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.460412
816,validation_extract,ML00001059_frag_0,ML00001059,CHEMBL1079178,4,[4*]F,*F,True,1,True,SINGLE,2026-03-19 06:54:54.509184
817,validation_extract,ML00001059_frag_1,ML00001059,CHEMBL1079178,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.509396
818,validation_extract,ML00001059_frag_2,ML00001059,CHEMBL1079178,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.509651
819,validation_extract,ML00001059_frag_3,ML00001059,CHEMBL1079178,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.509897
820,validation_extract,ML00007537_frag_0,ML00007537,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:54.583659
821,validation_extract,ML00007537_frag_1,ML00007537,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.583865
822,validation_extract,ML00007537_frag_2,ML00007537,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.584055
823,validation_extract,ML00007537_frag_3,ML00007537,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.584242
824,validation_extract,ML00007537_frag_4,ML00007537,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.584406
825,validation_extract,ML00007537_frag_5,ML00007537,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.584580
826,validation_extract,ML00007537_frag_6,ML00007537,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:54:54.584938
827,validation_extract,ML00007537_frag_7,ML00007537,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.585109
828,validation_extract,ML00009903_frag_0,ML00009903,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:54:54.634314
829,validation_extract,ML00009903_frag_1,ML00009903,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.634536
830,validation_extract,ML00009903_frag_2,ML00009903,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.634747
831,validation_extract,ML00009903_frag_3,ML00009903,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.634954
832,validation_extract,ML00008072_frag_0,ML00008072,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.667339
833,validation_extract,ML00008072_frag_1,ML00008072,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.667499
834,validation_extract,ML00008072_frag_2,ML00008072,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:54.667641
835,validation_extract,ML00005855_frag_0,ML00005855,,3,[3*]c1ccoc1,*c1ccoc1,True,1,True,SINGLE,2026-03-19 06:54:54.705889
836,validation_extract,ML00005855_frag_1,ML00005855,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:54.706309
837,validation_extract,ML00005855_frag_2,ML00005855,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.706546
838,validation_extract,ML00005855_frag_3,ML00005855,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.706773
839,validation_extract,ML00002477_frag_0,ML00002477,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:54.816842
840,validation_extract,ML00002477_frag_1,ML00002477,,7,[7*]O[C@H]1CC[C@H](O)[C@@H](C)O1,*O[C@H]1CC[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:54.817233
841,validation_extract,ML00002477_frag_2,ML00002477,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.817473
842,validation_extract,ML00002477_frag_3,ML00002477,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.817688
843,validation_extract,ML00002380_frag_0,ML00002380,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:54.851948
844,validation_extract,ML00002380_frag_1,ML00002380,,7,[7*]O[C@@H]1CC[C@@H](NCC)[C@H](C)O1,*O[C@@H]1CC[C@@H](NCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:54.852523
845,validation_extract,ML00002380_frag_2,ML00002380,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.852840
846,validation_extract,ML00002380_frag_3,ML00002380,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.853095
847,validation_extract,ML00002699_frag_0,ML00002699,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:54.925922
848,validation_extract,ML00002699_frag_1,ML00002699,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:54.926348
849,validation_extract,ML00002699_frag_2,ML00002699,,8,[8*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:54.926604
850,validation_extract,ML00002699_frag_3,ML00002699,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.926838
851,validation_extract,ML00006752_frag_0,ML00006752,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:54.977766
852,validation_extract,ML00006752_frag_1,ML00006752,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.977971
853,validation_extract,ML00006752_frag_2,ML00006752,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:54.978153
854,validation_extract,ML00006752_frag_3,ML00006752,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.978324
855,validation_extract,ML00006752_frag_4,ML00006752,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.978567
856,validation_extract,ML00006752_frag_5,ML00006752,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:54.978930
857,validation_extract,ML00006752_frag_6,ML00006752,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:54.979104
858,validation_extract,ML00007792_frag_0,ML00007792,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.024912
859,validation_extract,ML00007792_frag_1,ML00007792,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.025085
860,validation_extract,ML00002749_frag_0,ML00002749,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:55.050754
861,validation_extract,ML00002749_frag_1,ML00002749,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.050984
862,validation_extract,ML00002749_frag_2,ML00002749,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.051190
863,validation_extract,ML00002749_frag_3,ML00002749,,9,[9*]OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C/C[C@@H](O)C[C@@H](O)CC,*OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C/C[C@@H](O)C[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:55.051621
864,validation_extract,ML00009039_frag_0,ML00009039,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:55.112033
865,validation_extract,ML00009039_frag_1,ML00009039,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.112258
866,validation_extract,ML00009039_frag_2,ML00009039,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.112464
867,validation_extract,ML00009039_frag_3,ML00009039,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.112661
868,validation_extract,ML00010481_frag_0,ML00010481,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@@H](C)C(=O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@@H](C)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:55.207180
869,validation_extract,ML00010481_frag_1,ML00010481,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.207388
870,validation_extract,ML00010481_frag_2,ML00010481,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:55.207610
871,validation_extract,ML00010481_frag_3,ML00010481,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.207786
872,validation_extract,ML00010481_frag_4,ML00010481,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.207959
873,validation_extract,ML00010481_frag_5,ML00010481,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.208129
874,validation_extract,ML00008450_frag_0,ML00008450,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.285433
875,validation_extract,ML00008115_frag_0,ML00008115,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.308697
876,validation_extract,ML00008115_frag_1,ML00008115,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.308892
877,validation_extract,ML00008067_frag_0,ML00008067,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.337527
878,validation_extract,ML00008067_frag_1,ML00008067,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.337685
879,validation_extract,ML00008067_frag_2,ML00008067,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.337834
880,validation_extract,ML00008067_frag_3,ML00008067,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.337974
881,validation_extract,ML00002757_frag_0,ML00002757,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:55.457273
882,validation_extract,ML00002757_frag_1,ML00002757,,7,[7*]O[C@@H]1O[C@H](C)[C@@H](N(C)C)C[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](N(C)C)C[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:55.457773
883,validation_extract,ML00002757_frag_2,ML00002757,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.458032
884,validation_extract,ML00002757_frag_3,ML00002757,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.458245
885,validation_extract,ML00008116_frag_0,ML00008116,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.521753
886,validation_extract,ML00008116_frag_1,ML00008116,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.521959
887,validation_extract,ML00002399_frag_0,ML00002399,,3,[3*]C=CC,*C=CC,True,1,True,SINGLE,2026-03-19 06:54:55.614481
888,validation_extract,ML00002399_frag_1,ML00002399,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:55.614864
889,validation_extract,ML00002399_frag_2,ML00002399,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.615090
890,validation_extract,ML00002399_frag_3,ML00002399,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.615299
891,validation_extract,ML00002401_frag_0,ML00002401,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:55.656703
892,validation_extract,ML00002401_frag_1,ML00002401,,7,[7*]O[C@H]1CC[C@H](NC)[C@@H](C)O1,*O[C@H]1CC[C@H](NC)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:55.657088
893,validation_extract,ML00002401_frag_2,ML00002401,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.657311
894,validation_extract,ML00002401_frag_3,ML00002401,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:55.657526
895,validation_extract,ML00009962_frag_0,ML00009962,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:55.698987
896,validation_extract,ML00009962_frag_1,ML00009962,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:55.699249
897,validation_extract,ML00009962_frag_2,ML00009962,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.699524
898,validation_extract,ML00009962_frag_3,ML00009962,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.699719
899,validation_extract,ML00009962_frag_4,ML00009962,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.699901
900,validation_extract,ML00002281_frag_0,ML00002281,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:55.741286
901,validation_extract,ML00002281_frag_1,ML00002281,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.741535
902,validation_extract,ML00002281_frag_2,ML00002281,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.741877
903,validation_extract,ML00002281_frag_3,ML00002281,,9,[9*]OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C\C[C@@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C/C(C)=C/C(C)=C\C[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:55.742323
904,validation_extract,ML00008081_frag_0,ML00008081,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.794697
905,validation_extract,ML00008081_frag_1,ML00008081,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.794886
906,validation_extract,ML00008081_frag_2,ML00008081,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.795044
907,validation_extract,ML00008081_frag_3,ML00008081,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.795195
908,validation_extract,ML00008074_frag_0,ML00008074,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.857970
909,validation_extract,ML00008074_frag_1,ML00008074,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.858137
910,validation_extract,ML00008074_frag_2,ML00008074,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.858281
911,validation_extract,ML00001720_frag_0,ML00001720,CHEMBL1669763,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:55.891971
912,validation_extract,ML00006969_frag_0,ML00006969,,3,[3*]c1ccccc1,*c1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:55.941897
913,validation_extract,ML00006969_frag_1,ML00006969,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.942083
914,validation_extract,ML00006969_frag_2,ML00006969,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:55.942247
915,validation_extract,ML00007530_frag_0,ML00007530,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:56.064870
916,validation_extract,ML00007530_frag_1,ML00007530,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.065106
917,validation_extract,ML00007530_frag_2,ML00007530,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.065277
918,validation_extract,ML00007530_frag_3,ML00007530,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.065522
919,validation_extract,ML00007530_frag_4,ML00007530,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.065703
920,validation_extract,ML00007530_frag_5,ML00007530,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.065878
921,validation_extract,ML00007530_frag_6,ML00007530,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:56.066223
922,validation_extract,ML00007530_frag_7,ML00007530,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.066403
923,validation_extract,ML00010850_frag_0,ML00010850,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)O,*C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:56.142747
924,validation_extract,ML00010850_frag_1,ML00010850,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.142987
925,validation_extract,ML00010850_frag_2,ML00010850,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:56.143209
926,validation_extract,ML00010850_frag_3,ML00010850,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.143399
927,validation_extract,ML00010850_frag_4,ML00010850,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.143581
928,validation_extract,ML00010850_frag_5,ML00010850,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.143749
929,validation_extract,ML00010850_frag_6,ML00010850,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.143924
930,validation_extract,ML00006753_frag_0,ML00006753,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:56.201300
931,validation_extract,ML00006753_frag_1,ML00006753,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.201604
932,validation_extract,ML00006753_frag_2,ML00006753,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.201797
933,validation_extract,ML00006753_frag_3,ML00006753,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.201967
934,validation_extract,ML00006753_frag_4,ML00006753,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.202133
935,validation_extract,ML00006753_frag_5,ML00006753,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:56.203183
936,validation_extract,ML00006753_frag_6,ML00006753,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.203894
937,validation_extract,ML00007046_frag_0,ML00007046,,6,[6*]OCOCCOC,*OCOCCOC,True,1,True,SINGLE,2026-03-19 06:54:56.264600
938,validation_extract,ML00007046_frag_1,ML00007046,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.264846
939,validation_extract,ML00007046_frag_2,ML00007046,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.265071
940,validation_extract,ML00007046_frag_3,ML00007046,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:56.265261
941,validation_extract,ML00007801_frag_0,ML00007801,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.300575
942,validation_extract,ML00001953_frag_0,ML00001953,CHEMBL2420699,3,[3*]/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:54:56.339452
943,validation_extract,ML00001953_frag_1,ML00001953,CHEMBL2420699,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.339673
944,validation_extract,ML00001953_frag_2,ML00001953,CHEMBL2420699,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:56.339906
945,validation_extract,ML00001953_frag_3,ML00001953,CHEMBL2420699,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.340082
946,validation_extract,ML00001953_frag_4,ML00001953,CHEMBL2420699,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.340262
947,validation_extract,ML00001953_frag_5,ML00001953,CHEMBL2420699,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.340558
948,validation_extract,ML00008023_frag_0,ML00008023,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.391692
949,validation_extract,ML00008023_frag_1,ML00008023,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.391868
950,validation_extract,ML00008023_frag_2,ML00008023,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.392018
951,validation_extract,ML00002700_frag_0,ML00002700,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:56.431723
952,validation_extract,ML00002700_frag_1,ML00002700,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:56.432132
953,validation_extract,ML00002700_frag_2,ML00002700,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.432362
954,validation_extract,ML00002700_frag_3,ML00002700,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.432593
955,validation_extract,ML00001014_frag_0,ML00001014,CHEMBL1242841,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:56.468078
956,validation_extract,ML00001014_frag_1,ML00001014,CHEMBL1242841,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.468281
957,validation_extract,ML00001014_frag_2,ML00001014,CHEMBL1242841,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.468544
958,validation_extract,ML00001014_frag_3,ML00001014,CHEMBL1242841,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.468766
959,validation_extract,ML00001014_frag_4,ML00001014,CHEMBL1242841,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.468997
960,validation_extract,ML00001014_frag_5,ML00001014,CHEMBL1242841,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.469995
961,validation_extract,ML00008064_frag_0,ML00008064,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.512912
962,validation_extract,ML00010845_frag_0,ML00010845,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H](CC)[C@@](C)(O)[C@@H]1O,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H](CC)[C@@](C)(O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:54:56.570038
963,validation_extract,ML00010845_frag_1,ML00010845,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.570249
964,validation_extract,ML00010845_frag_2,ML00010845,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:56.570456
965,validation_extract,ML00010845_frag_3,ML00010845,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.570628
966,validation_extract,ML00010845_frag_4,ML00010845,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.570791
967,validation_extract,ML00010845_frag_5,ML00010845,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.570960
968,validation_extract,ML00008125_frag_0,ML00008125,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.629049
969,validation_extract,ML00008125_frag_1,ML00008125,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.629235
970,validation_extract,ML00008125_frag_2,ML00008125,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.629396
971,validation_extract,ML00008125_frag_3,ML00008125,,11,[11*]SC[C@@H](O)C(=O)OC,*SC[C@@H](O)C(=O)OC,True,1,True,SINGLE,2026-03-19 06:54:56.629646
972,validation_extract,ML00010535_frag_0,ML00010535,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:56.678361
973,validation_extract,ML00010535_frag_1,ML00010535,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.678594
974,validation_extract,ML00010535_frag_2,ML00010535,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:56.678840
975,validation_extract,ML00010535_frag_3,ML00010535,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.679030
976,validation_extract,ML00010535_frag_4,ML00010535,,8,[8*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:56.679247
977,validation_extract,ML00010535_frag_5,ML00010535,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.679433
978,validation_extract,ML00000378_frag_0,ML00000378,CHEMBL1643634,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.742129
979,validation_extract,ML00000378_frag_1,ML00000378,CHEMBL1643634,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:56.742315
980,validation_extract,ML00000378_frag_2,ML00000378,CHEMBL1643634,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.742475
981,validation_extract,ML00002070_frag_0,ML00002070,CHEMBL3623742,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:56.777576
982,validation_extract,ML00002070_frag_1,ML00002070,CHEMBL3623742,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.777782
983,validation_extract,ML00008215_frag_0,ML00008215,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.804408
984,validation_extract,ML00008215_frag_1,ML00008215,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.804572
985,validation_extract,ML00008215_frag_2,ML00008215,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.804713
986,validation_extract,ML00007546_frag_0,ML00007546,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:56.858935
987,validation_extract,ML00007546_frag_1,ML00007546,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.859133
988,validation_extract,ML00007546_frag_2,ML00007546,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.859303
989,validation_extract,ML00007546_frag_3,ML00007546,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.859472
990,validation_extract,ML00007546_frag_4,ML00007546,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.859641
991,validation_extract,ML00007546_frag_5,ML00007546,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:54:56.860069
992,validation_extract,ML00007546_frag_6,ML00007546,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.860281
993,validation_extract,ML00009240_frag_0,ML00009240,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:54:56.947927
994,validation_extract,ML00009240_frag_1,ML00009240,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.948139
995,validation_extract,ML00009240_frag_2,ML00009240,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.948330
996,validation_extract,ML00009240_frag_3,ML00009240,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:56.948531
997,validation_extract,ML00007376_frag_0,ML00007376,,3,[3*]C=C[C@H](C)C/C=C/[C@](C)(O)C(=O)CC,*C=C[C@H](C)C/C=C/[C@](C)(O)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:56.982081
998,validation_extract,ML00007376_frag_1,ML00007376,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.982273
999,validation_extract,ML00007376_frag_2,ML00007376,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:56.982487
1000,validation_extract,ML00007376_frag_3,ML00007376,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:56.982657
1001,validation_extract,ML00007376_frag_4,ML00007376,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.982816
1002,validation_extract,ML00007376_frag_5,ML00007376,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:56.982980
1003,validation_extract,ML00008164_frag_0,ML00008164,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.039940
1004,validation_extract,ML00008164_frag_1,ML00008164,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.040146
1005,validation_extract,ML00008164_frag_2,ML00008164,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.040333
1006,validation_extract,ML00002283_frag_0,ML00002283,,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:57.087794
1007,validation_extract,ML00002283_frag_1,ML00002283,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.088031
1008,validation_extract,ML00002283_frag_2,ML00002283,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.088236
1009,validation_extract,ML00002283_frag_3,ML00002283,,9,[9*]OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C\C[C@@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C\C(C)=C/C(C)=C\C[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:57.088758
1010,validation_extract,ML00007657_frag_0,ML00007657,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:57.187175
1011,validation_extract,ML00007657_frag_1,ML00007657,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.187463
1012,validation_extract,ML00000337_frag_0,ML00000337,CHEMBL4073729,3,[3*][C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,*[C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:57.318147
1013,validation_extract,ML00000337_frag_1,ML00000337,CHEMBL4073729,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.318411
1014,validation_extract,ML00000337_frag_2,ML00000337,CHEMBL4073729,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.318754
1015,validation_extract,ML00000337_frag_3,ML00000337,CHEMBL4073729,9,[9*]OC(=O)/C=C/C(C)=C/[C@H](C)C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O,*OC(=O)/C=C/C(C)=C/[C@H](C)C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:57.321017
1016,validation_extract,ML00008251_frag_0,ML00008251,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.388046
1017,validation_extract,ML00008175_frag_0,ML00008175,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.435769
1018,validation_extract,ML00008175_frag_1,ML00008175,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.436136
1019,validation_extract,ML00008175_frag_2,ML00008175,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.436320
1020,validation_extract,ML00008175_frag_3,ML00008175,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.436481
1021,validation_extract,ML00007830_frag_0,ML00007830,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:57.493454
1022,validation_extract,ML00007830_frag_1,ML00007830,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.493646
1023,validation_extract,ML00007830_frag_2,ML00007830,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.493826
1024,validation_extract,ML00007830_frag_3,ML00007830,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.493982
1025,validation_extract,ML00007830_frag_4,ML00007830,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.494130
1026,validation_extract,ML00007830_frag_5,ML00007830,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.494279
1027,validation_extract,ML00007830_frag_6,ML00007830,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.494422
1028,validation_extract,ML00010146_frag_0,ML00010146,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.537885
1029,validation_extract,ML00002806_frag_0,ML00002806,,3,[3*][C@H]1C[C@@H]1C,*[C@H]1C[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:54:57.571711
1030,validation_extract,ML00002806_frag_1,ML00002806,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:57.572104
1031,validation_extract,ML00002806_frag_2,ML00002806,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.572325
1032,validation_extract,ML00002806_frag_3,ML00002806,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.572668
1033,validation_extract,ML00002405_frag_0,ML00002405,,3,[3*]C=CC,*C=CC,True,1,True,SINGLE,2026-03-19 06:54:57.620754
1034,validation_extract,ML00002405_frag_1,ML00002405,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:57.621200
1035,validation_extract,ML00002405_frag_2,ML00002405,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.621477
1036,validation_extract,ML00002405_frag_3,ML00002405,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.621735
1037,validation_extract,ML00010843_frag_0,ML00010843,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:57.706461
1038,validation_extract,ML00010843_frag_1,ML00010843,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.706789
1039,validation_extract,ML00010843_frag_2,ML00010843,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:57.707054
1040,validation_extract,ML00010843_frag_3,ML00010843,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.707234
1041,validation_extract,ML00010843_frag_4,ML00010843,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.707410
1042,validation_extract,ML00010843_frag_5,ML00010843,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.707726
1043,validation_extract,ML00008245_frag_0,ML00008245,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.767322
1044,validation_extract,ML00008245_frag_1,ML00008245,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.767495
1045,validation_extract,ML00008214_frag_0,ML00008214,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.841416
1046,validation_extract,ML00008214_frag_1,ML00008214,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.841599
1047,validation_extract,ML00008214_frag_2,ML00008214,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:57.841760
1048,validation_extract,ML00007659_frag_0,ML00007659,,3,[3*]/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:57.897748
1049,validation_extract,ML00007659_frag_1,ML00007659,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.897949
1050,validation_extract,ML00007659_frag_2,ML00007659,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.898132
1051,validation_extract,ML00007146_frag_0,ML00007146,,3,[3*]C(C)=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:57.981875
1052,validation_extract,ML00007146_frag_1,ML00007146,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:57.982097
1053,validation_extract,ML00007146_frag_2,ML00007146,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:57.982285
1054,validation_extract,ML00007146_frag_3,ML00007146,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:57.982472
1055,validation_extract,ML00007651_frag_0,ML00007651,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:58.022041
1056,validation_extract,ML00007651_frag_1,ML00007651,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.022249
1057,validation_extract,ML00007651_frag_2,ML00007651,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.022417
1058,validation_extract,ML00002067_frag_0,ML00002067,CHEMBL3621526,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:54:58.059595
1059,validation_extract,ML00002067_frag_1,ML00002067,CHEMBL3621526,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.059821
1060,validation_extract,ML00005328_frag_0,ML00005328,,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:58.107048
1061,validation_extract,ML00005328_frag_1,ML00005328,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.107342
1062,validation_extract,ML00005328_frag_2,ML00005328,,7,[7*]OC(=O)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,*OC(=O)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,True,1,True,SINGLE,2026-03-19 06:54:58.108170
1063,validation_extract,ML00005328_frag_3,ML00005328,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.108454
1064,validation_extract,ML00005328_frag_4,ML00005328,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.108717
1065,validation_extract,ML00005328_frag_5,ML00005328,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.108980
1066,validation_extract,ML00007853_frag_0,ML00007853,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.170272
1067,validation_extract,ML00008111_frag_0,ML00008111,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.241465
1068,validation_extract,ML00008111_frag_1,ML00008111,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:58.241647
1069,validation_extract,ML00008111_frag_2,ML00008111,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:58.241801
1070,validation_extract,ML00008111_frag_3,ML00008111,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.241947
1071,validation_extract,ML00002078_frag_0,ML00002078,CHEMBL1688197,6,[6*]OCOCCOC,*OCOCCOC,True,1,True,SINGLE,2026-03-19 06:54:58.276353
1072,validation_extract,ML00002078_frag_1,ML00002078,CHEMBL1688197,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.276663
1073,validation_extract,ML00002078_frag_2,ML00002078,CHEMBL1688197,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.276884
1074,validation_extract,ML00002078_frag_3,ML00002078,CHEMBL1688197,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:58.277102
1075,validation_extract,ML00007471_frag_0,ML00007471,,3,[3*]/C(C)=C/COCc1ccc(OC)cc1,*/C(C)=C/COCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:54:58.320397
1076,validation_extract,ML00007471_frag_1,ML00007471,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:58.320733
1077,validation_extract,ML00007471_frag_2,ML00007471,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.320935
1078,validation_extract,ML00007471_frag_3,ML00007471,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.321112
1079,validation_extract,ML00007434_frag_0,ML00007434,,3,[3*]C/C=C\NC(=O)/C=C\C=C/CC,*C/C=C\NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:54:58.373507
1080,validation_extract,ML00007434_frag_1,ML00007434,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.373758
1081,validation_extract,ML00007434_frag_2,ML00007434,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.374007
1082,validation_extract,ML00010532_frag_0,ML00010532,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:58.459070
1083,validation_extract,ML00010532_frag_1,ML00010532,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.459305
1084,validation_extract,ML00010532_frag_2,ML00010532,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:58.459638
1085,validation_extract,ML00010532_frag_3,ML00010532,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.459862
1086,validation_extract,ML00010532_frag_4,ML00010532,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.460061
1087,validation_extract,ML00010532_frag_5,ML00010532,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:58.460292
1088,validation_extract,ML00010532_frag_6,ML00010532,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.460466
1089,validation_extract,ML00000706_frag_0,ML00000706,CHEMBL1240972,3,[3*]/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:58.602195
1090,validation_extract,ML00000706_frag_1,ML00000706,CHEMBL1240972,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.602998
1091,validation_extract,ML00000706_frag_2,ML00000706,CHEMBL1240972,7,[7*]OC(=O)N1CCN(C2CCCCCC2)CC1,*OC(=O)N1CCN(C2CCCCCC2)CC1,True,1,True,SINGLE,2026-03-19 06:54:58.604280
1092,validation_extract,ML00000706_frag_3,ML00000706,CHEMBL1240972,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.604604
1093,validation_extract,ML00000706_frag_4,ML00000706,CHEMBL1240972,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.604853
1094,validation_extract,ML00000706_frag_5,ML00000706,CHEMBL1240972,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.605066
1095,validation_extract,ML00008163_frag_0,ML00008163,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.649809
1096,validation_extract,ML00008163_frag_1,ML00008163,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:58.650034
1097,validation_extract,ML00008163_frag_2,ML00008163,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.650223
1098,validation_extract,ML00008153_frag_0,ML00008153,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.717634
1099,validation_extract,ML00008153_frag_1,ML00008153,,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:54:58.717855
1100,validation_extract,ML00008153_frag_2,ML00008153,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:58.718097
1101,validation_extract,ML00002812_frag_0,ML00002812,,3,[3*]C=CC=C,*C=CC=C,True,1,True,SINGLE,2026-03-19 06:54:58.754268
1102,validation_extract,ML00002812_frag_1,ML00002812,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:58.754755
1103,validation_extract,ML00002812_frag_2,ML00002812,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.755028
1104,validation_extract,ML00002812_frag_3,ML00002812,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:58.755244
1105,validation_extract,ML00007653_frag_0,ML00007653,,3,[3*]/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:58.814270
1106,validation_extract,ML00007653_frag_1,ML00007653,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.814514
1107,validation_extract,ML00007653_frag_2,ML00007653,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.814742
1108,validation_extract,ML00007653_frag_3,ML00007653,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.814929
1109,validation_extract,ML00007652_frag_0,ML00007652,,3,[3*]/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:54:58.894856
1110,validation_extract,ML00007652_frag_1,ML00007652,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.895073
1111,validation_extract,ML00007652_frag_2,ML00007652,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.895261
1112,validation_extract,ML00007652_frag_3,ML00007652,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.895489
1113,validation_extract,ML00008176_frag_0,ML00008176,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.946470
1114,validation_extract,ML00008176_frag_1,ML00008176,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:58.946674
1115,validation_extract,ML00008176_frag_2,ML00008176,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.946844
1116,validation_extract,ML00008176_frag_3,ML00008176,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.946997
1117,validation_extract,ML00010847_frag_0,ML00010847,,3,[3*]/C(C)=C/C=C/[C@H](C)CC/C=C(\C)[C@H](O)CC,*/C(C)=C/C=C/[C@H](C)CC/C=C(\C)[C@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:58.984486
1118,validation_extract,ML00010847_frag_1,ML00010847,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.984690
1119,validation_extract,ML00010847_frag_2,ML00010847,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:58.984908
1120,validation_extract,ML00010847_frag_3,ML00010847,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:58.985075
1121,validation_extract,ML00010847_frag_4,ML00010847,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.985243
1122,validation_extract,ML00010847_frag_5,ML00010847,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:58.985406
1123,validation_extract,ML00001831_frag_0,ML00001831,CHEMBL1669749,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.029464
1124,validation_extract,ML00002756_frag_0,ML00002756,,3,[3*]C=C[C@H](C)O,*C=C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:54:59.077021
1125,validation_extract,ML00002756_frag_1,ML00002756,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:59.077451
1126,validation_extract,ML00002756_frag_2,ML00002756,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.077692
1127,validation_extract,ML00002756_frag_3,ML00002756,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.077914
1128,validation_extract,ML00000119_frag_0,ML00000119,CHEMBL3087768,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.140741
1129,validation_extract,ML00000119_frag_1,ML00000119,CHEMBL3087768,7,[7*]SC[C@@H](OC(C)=O)C(=O)OCCOC(C)=O,*SC[C@@H](OC(C)=O)C(=O)OCCOC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:59.141186
1130,validation_extract,ML00000119_frag_2,ML00000119,CHEMBL3087768,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.141399
1131,validation_extract,ML00009040_frag_0,ML00009040,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:54:59.220100
1132,validation_extract,ML00009040_frag_1,ML00009040,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.220440
1133,validation_extract,ML00009040_frag_2,ML00009040,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.220690
1134,validation_extract,ML00009040_frag_3,ML00009040,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.220902
1135,validation_extract,ML00002379_frag_0,ML00002379,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:59.272196
1136,validation_extract,ML00002379_frag_1,ML00002379,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:59.272690
1137,validation_extract,ML00002379_frag_2,ML00002379,,8,[8*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:54:59.272970
1138,validation_extract,ML00002379_frag_3,ML00002379,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.273197
1139,validation_extract,ML00008155_frag_0,ML00008155,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.330016
1140,validation_extract,ML00008155_frag_1,ML00008155,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.330199
1141,validation_extract,ML00007021_frag_0,ML00007021,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.362783
1142,validation_extract,ML00006842_frag_0,ML00006842,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.430875
1143,validation_extract,ML00002340_frag_0,ML00002340,,3,[3*]CSC,*CSC,True,1,True,SINGLE,2026-03-19 06:54:59.455724
1144,validation_extract,ML00002340_frag_1,ML00002340,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:54:59.456134
1145,validation_extract,ML00002340_frag_2,ML00002340,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.456364
1146,validation_extract,ML00002340_frag_3,ML00002340,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.456590
1147,validation_extract,ML00009049_frag_0,ML00009049,,3,[3*]C=CC=C,*C=CC=C,True,1,True,SINGLE,2026-03-19 06:54:59.500151
1148,validation_extract,ML00009049_frag_1,ML00009049,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.500393
1149,validation_extract,ML00009049_frag_2,ML00009049,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.500585
1150,validation_extract,ML00009049_frag_3,ML00009049,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.500786
1151,validation_extract,ML00010838_frag_0,ML00010838,,3,[3*]/C(C)=C/C=C/[C@@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:59.541155
1152,validation_extract,ML00010838_frag_1,ML00010838,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.541405
1153,validation_extract,ML00010838_frag_2,ML00010838,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:59.541636
1154,validation_extract,ML00010838_frag_3,ML00010838,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.541832
1155,validation_extract,ML00010838_frag_4,ML00010838,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.542009
1156,validation_extract,ML00010838_frag_5,ML00010838,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.542179
1157,validation_extract,ML00001157_frag_0,ML00001157,CHEMBL1242467,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)C(=O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)C(=O)CC,True,1,True,SINGLE,2026-03-19 06:54:59.583102
1158,validation_extract,ML00001157_frag_1,ML00001157,CHEMBL1242467,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.583329
1159,validation_extract,ML00001157_frag_2,ML00001157,CHEMBL1242467,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:59.583556
1160,validation_extract,ML00001157_frag_3,ML00001157,CHEMBL1242467,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.583736
1161,validation_extract,ML00001157_frag_4,ML00001157,CHEMBL1242467,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.583908
1162,validation_extract,ML00001157_frag_5,ML00001157,CHEMBL1242467,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.584081
1163,validation_extract,ML00007735_frag_0,ML00007735,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.630864
1164,validation_extract,ML00007735_frag_1,ML00007735,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.631097
1165,validation_extract,ML00009976_frag_0,ML00009976,,3,[3*]C=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*C=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:59.670001
1166,validation_extract,ML00009976_frag_1,ML00009976,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.670251
1167,validation_extract,ML00009976_frag_2,ML00009976,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:54:59.670476
1168,validation_extract,ML00009976_frag_3,ML00009976,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.670647
1169,validation_extract,ML00009976_frag_4,ML00009976,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.670802
1170,validation_extract,ML00009976_frag_5,ML00009976,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.670957
1171,validation_extract,ML00008028_frag_0,ML00008028,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.721749
1172,validation_extract,ML00008028_frag_1,ML00008028,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.721933
1173,validation_extract,ML00007353_frag_0,ML00007353,,3,[3*]/C(C)=C/C=C/CC[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/CC[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:59.749682
1174,validation_extract,ML00007353_frag_1,ML00007353,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.749914
1175,validation_extract,ML00007353_frag_2,ML00007353,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.750100
1176,validation_extract,ML00007353_frag_3,ML00007353,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.750383
1177,validation_extract,ML00007353_frag_4,ML00007353,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.750609
1178,validation_extract,ML00007353_frag_5,ML00007353,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.750806
1179,validation_extract,ML00007787_frag_0,ML00007787,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.802450
1180,validation_extract,ML00007787_frag_1,ML00007787,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.802807
1181,validation_extract,ML00008062_frag_0,ML00008062,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.853872
1182,validation_extract,ML00008062_frag_1,ML00008062,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.854080
1183,validation_extract,ML00008062_frag_2,ML00008062,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:54:59.854252
1184,validation_extract,ML00010166_frag_0,ML00010166,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:54:59.903116
1185,validation_extract,ML00010166_frag_1,ML00010166,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.904055
1186,validation_extract,ML00010166_frag_2,ML00010166,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.904305
1187,validation_extract,ML00010166_frag_3,ML00010166,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.904500
1188,validation_extract,ML00010166_frag_4,ML00010166,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.904678
1189,validation_extract,ML00010166_frag_5,ML00010166,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:54:59.904859
1190,validation_extract,ML00010166_frag_6,ML00010166,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:54:59.905027
1191,validation_extract,ML00002813_frag_0,ML00002813,,3,[3*]C=CC=C,*C=CC=C,True,1,True,SINGLE,2026-03-19 06:55:00.093375
1192,validation_extract,ML00002813_frag_1,ML00002813,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:00.093923
1193,validation_extract,ML00002813_frag_2,ML00002813,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.094169
1194,validation_extract,ML00002813_frag_3,ML00002813,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.094431
1195,validation_extract,ML00008100_frag_0,ML00008100,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.145750
1196,validation_extract,ML00008100_frag_1,ML00008100,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.145945
1197,validation_extract,ML00008100_frag_2,ML00008100,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.146102
1198,validation_extract,ML00008100_frag_3,ML00008100,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.146244
1199,validation_extract,ML00008208_frag_0,ML00008208,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.183176
1200,validation_extract,ML00008208_frag_1,ML00008208,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.183364
1201,validation_extract,ML00008218_frag_0,ML00008218,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.235231
1202,validation_extract,ML00008218_frag_1,ML00008218,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.235430
1203,validation_extract,ML00002804_frag_0,ML00002804,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:00.294007
1204,validation_extract,ML00002804_frag_1,ML00002804,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:00.294458
1205,validation_extract,ML00002804_frag_2,ML00002804,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.294708
1206,validation_extract,ML00002804_frag_3,ML00002804,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.294937
1207,validation_extract,ML00008156_frag_0,ML00008156,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.356578
1208,validation_extract,ML00008156_frag_1,ML00008156,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.356747
1209,validation_extract,ML00010836_frag_0,ML00010836,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)O,*C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:00.383215
1210,validation_extract,ML00010836_frag_1,ML00010836,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.383425
1211,validation_extract,ML00010836_frag_2,ML00010836,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:00.383646
1212,validation_extract,ML00010836_frag_3,ML00010836,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.383822
1213,validation_extract,ML00010836_frag_4,ML00010836,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.383988
1214,validation_extract,ML00010836_frag_5,ML00010836,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.384170
1215,validation_extract,ML00008152_frag_0,ML00008152,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.481971
1216,validation_extract,ML00008152_frag_1,ML00008152,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.482153
1217,validation_extract,ML00006830_frag_0,ML00006830,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.509430
1218,validation_extract,ML00007555_frag_0,ML00007555,,3,[3*]/C(C)=C/[C@@H](C)C(=O)[C@H](C)[C@@H](CC(=O)O)OC,*/C(C)=C/[C@@H](C)C(=O)[C@H](C)[C@@H](CC(=O)O)OC,True,1,True,SINGLE,2026-03-19 06:55:00.538890
1219,validation_extract,ML00007555_frag_1,ML00007555,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.539083
1220,validation_extract,ML00007555_frag_2,ML00007555,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.539256
1221,validation_extract,ML00007555_frag_3,ML00007555,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.539422
1222,validation_extract,ML00007555_frag_4,ML00007555,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.539578
1223,validation_extract,ML00005758_frag_0,ML00005758,,3,[3*]CCC,*CCC,True,1,True,SINGLE,2026-03-19 06:55:00.576725
1224,validation_extract,ML00005758_frag_1,ML00005758,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:00.577141
1225,validation_extract,ML00005758_frag_2,ML00005758,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.577381
1226,validation_extract,ML00005758_frag_3,ML00005758,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.577599
1227,validation_extract,ML00000262_frag_0,ML00000262,CHEMBL4105086,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.626305
1228,validation_extract,ML00000262_frag_1,ML00000262,CHEMBL4105086,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.626498
1229,validation_extract,ML00008113_frag_0,ML00008113,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.671484
1230,validation_extract,ML00008113_frag_1,ML00008113,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.671640
1231,validation_extract,ML00008113_frag_2,ML00008113,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.671784
1232,validation_extract,ML00002639_frag_0,ML00002639,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:00.781965
1233,validation_extract,ML00002639_frag_1,ML00002639,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:00.782391
1234,validation_extract,ML00002639_frag_2,ML00002639,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.782618
1235,validation_extract,ML00002639_frag_3,ML00002639,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.782832
1236,validation_extract,ML00008020_frag_0,ML00008020,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.817186
1237,validation_extract,ML00008020_frag_1,ML00008020,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.817377
1238,validation_extract,ML00008020_frag_2,ML00008020,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.817562
1239,validation_extract,ML00001818_frag_0,ML00001818,CHEMBL3400934,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.854569
1240,validation_extract,ML00001818_frag_1,ML00001818,CHEMBL3400934,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.854733
1241,validation_extract,ML00001818_frag_2,ML00001818,CHEMBL3400934,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.854897
1242,validation_extract,ML00001818_frag_3,ML00001818,CHEMBL3400934,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.855053
1243,validation_extract,ML00008191_frag_0,ML00008191,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.896093
1244,validation_extract,ML00008191_frag_1,ML00008191,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.896276
1245,validation_extract,ML00008191_frag_2,ML00008191,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:00.896442
1246,validation_extract,ML00007482_frag_0,ML00007482,,3,[3*]/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:00.926017
1247,validation_extract,ML00007482_frag_1,ML00007482,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.926237
1248,validation_extract,ML00007482_frag_2,ML00007482,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.926424
1249,validation_extract,ML00007647_frag_0,ML00007647,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:00.958187
1250,validation_extract,ML00007647_frag_1,ML00007647,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:00.958401
1251,validation_extract,ML00007647_frag_2,ML00007647,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.958590
1252,validation_extract,ML00007647_frag_3,ML00007647,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:00.958761
1253,validation_extract,ML00010860_frag_0,ML00010860,,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:01.035260
1254,validation_extract,ML00010860_frag_1,ML00010860,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.035473
1255,validation_extract,ML00010860_frag_2,ML00010860,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:01.036429
1256,validation_extract,ML00010860_frag_3,ML00010860,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.036730
1257,validation_extract,ML00010860_frag_4,ML00010860,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.036929
1258,validation_extract,ML00010860_frag_5,ML00010860,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.037115
1259,validation_extract,ML00002066_frag_0,ML00002066,CHEMBL3623741,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:01.080859
1260,validation_extract,ML00002066_frag_1,ML00002066,CHEMBL3623741,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.081093
1261,validation_extract,ML00010844_frag_0,ML00010844,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@@](C)(O)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@@](C)(O)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:01.118311
1262,validation_extract,ML00010844_frag_1,ML00010844,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.118602
1263,validation_extract,ML00010844_frag_2,ML00010844,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:01.118904
1264,validation_extract,ML00010844_frag_3,ML00010844,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.119656
1265,validation_extract,ML00010844_frag_4,ML00010844,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.120195
1266,validation_extract,ML00010844_frag_5,ML00010844,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.120401
1267,validation_extract,ML00009238_frag_0,ML00009238,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:01.164619
1268,validation_extract,ML00009238_frag_1,ML00009238,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.165052
1269,validation_extract,ML00009238_frag_2,ML00009238,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.165268
1270,validation_extract,ML00009238_frag_3,ML00009238,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.165516
1271,validation_extract,ML00007455_frag_0,ML00007455,,3,[3*]C/C=C\NC(=O)/C=C\C=C/CC,*C/C=C\NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:55:01.202327
1272,validation_extract,ML00007455_frag_1,ML00007455,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.203415
1273,validation_extract,ML00007455_frag_2,ML00007455,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.203892
1274,validation_extract,ML00001829_frag_0,ML00001829,CHEMBL1077886,4,[4*]I,*I,True,1,True,SINGLE,2026-03-19 06:55:01.311906
1275,validation_extract,ML00001829_frag_1,ML00001829,CHEMBL1077886,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.312106
1276,validation_extract,ML00001829_frag_2,ML00001829,CHEMBL1077886,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.312287
1277,validation_extract,ML00001829_frag_3,ML00001829,CHEMBL1077886,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.312444
1278,validation_extract,ML00007145_frag_0,ML00007145,,3,[3*]C(C)=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:01.362798
1279,validation_extract,ML00007145_frag_1,ML00007145,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.363022
1280,validation_extract,ML00007145_frag_2,ML00007145,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.363203
1281,validation_extract,ML00007145_frag_3,ML00007145,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:01.363390
1282,validation_extract,ML00007568_frag_0,ML00007568,,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:01.399472
1283,validation_extract,ML00007568_frag_1,ML00007568,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.399775
1284,validation_extract,ML00009296_frag_0,ML00009296,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:01.444669
1285,validation_extract,ML00009296_frag_1,ML00009296,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.444910
1286,validation_extract,ML00009296_frag_2,ML00009296,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:01.445164
1287,validation_extract,ML00009296_frag_3,ML00009296,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.445364
1288,validation_extract,ML00009296_frag_4,ML00009296,,8,[8*]COC(C)=O,*COC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:01.445606
1289,validation_extract,ML00009296_frag_5,ML00009296,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:01.445835
1290,validation_extract,ML00008058_frag_0,ML00008058,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.514973
1291,validation_extract,ML00008058_frag_1,ML00008058,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.515146
1292,validation_extract,ML00008058_frag_2,ML00008058,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.515292
1293,validation_extract,ML00002398_frag_0,ML00002398,,3,[3*]C=C[C@H](C)O,*C=C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:01.547968
1294,validation_extract,ML00002398_frag_1,ML00002398,,7,[7*]O[C@H]1CC[C@H](NC)[C@@H](C)O1,*O[C@H]1CC[C@H](NC)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:01.548513
1295,validation_extract,ML00002398_frag_2,ML00002398,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.548765
1296,validation_extract,ML00002398_frag_3,ML00002398,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.548996
1297,validation_extract,ML00010837_frag_0,ML00010837,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:01.600059
1298,validation_extract,ML00010837_frag_1,ML00010837,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.600274
1299,validation_extract,ML00010837_frag_2,ML00010837,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.600486
1300,validation_extract,ML00010837_frag_3,ML00010837,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.600775
1301,validation_extract,ML00010837_frag_4,ML00010837,,8,[8*]COC(C)=O,*COC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:01.601042
1302,validation_extract,ML00010837_frag_5,ML00010837,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.601234
1303,validation_extract,ML00002402_frag_0,ML00002402,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:01.647917
1304,validation_extract,ML00002402_frag_1,ML00002402,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:01.648406
1305,validation_extract,ML00002402_frag_2,ML00002402,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.648800
1306,validation_extract,ML00002402_frag_3,ML00002402,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.649042
1307,validation_extract,ML00007650_frag_0,ML00007650,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:01.729253
1308,validation_extract,ML00007650_frag_1,ML00007650,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.729468
1309,validation_extract,ML00007650_frag_2,ML00007650,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.729666
1310,validation_extract,ML00007532_frag_0,ML00007532,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:01.771107
1311,validation_extract,ML00007532_frag_1,ML00007532,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.771292
1312,validation_extract,ML00007532_frag_2,ML00007532,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.771462
1313,validation_extract,ML00007532_frag_3,ML00007532,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.771695
1314,validation_extract,ML00007532_frag_4,ML00007532,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.771930
1315,validation_extract,ML00007532_frag_5,ML00007532,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.772119
1316,validation_extract,ML00007532_frag_6,ML00007532,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:01.772446
1317,validation_extract,ML00007532_frag_7,ML00007532,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.772701
1318,validation_extract,ML00009904_frag_0,ML00009904,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:01.824078
1319,validation_extract,ML00009904_frag_1,ML00009904,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.824300
1320,validation_extract,ML00009904_frag_2,ML00009904,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.824518
1321,validation_extract,ML00009904_frag_3,ML00009904,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.824720
1322,validation_extract,ML00008061_frag_0,ML00008061,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.881257
1323,validation_extract,ML00008061_frag_1,ML00008061,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.881431
1324,validation_extract,ML00008061_frag_2,ML00008061,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.881577
1325,validation_extract,ML00001836_frag_0,ML00001836,CHEMBL3916007,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.912391
1326,validation_extract,ML00001836_frag_1,ML00001836,CHEMBL3916007,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:01.912592
1327,validation_extract,ML00008219_frag_0,ML00008219,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:01.962736
1328,validation_extract,ML00008219_frag_1,ML00008219,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:01.962936
1329,validation_extract,ML00001194_frag_0,ML00001194,CHEMBL2420698,3,[3*]/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@@H](C)[C@H](O)[C@H]1C[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:55:02.035479
1330,validation_extract,ML00001194_frag_1,ML00001194,CHEMBL2420698,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.036350
1331,validation_extract,ML00001194_frag_2,ML00001194,CHEMBL2420698,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:02.036828
1332,validation_extract,ML00001194_frag_3,ML00001194,CHEMBL2420698,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.037066
1333,validation_extract,ML00001194_frag_4,ML00001194,CHEMBL2420698,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.037252
1334,validation_extract,ML00001194_frag_5,ML00001194,CHEMBL2420698,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.037442
1335,validation_extract,ML00007364_frag_0,ML00007364,,3,[3*]C=C[C@H](C)C/C=C/[C@@](C)(O)[C@@H](O)CC,*C=C[C@H](C)C/C=C/[C@@](C)(O)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:02.081649
1336,validation_extract,ML00007364_frag_1,ML00007364,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.081876
1337,validation_extract,ML00007364_frag_2,ML00007364,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:02.082101
1338,validation_extract,ML00007364_frag_3,ML00007364,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.082269
1339,validation_extract,ML00007364_frag_4,ML00007364,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.082426
1340,validation_extract,ML00007364_frag_5,ML00007364,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.082604
1341,validation_extract,ML00009056_frag_0,ML00009056,,3,[3*]CCCC,*CCCC,True,1,True,SINGLE,2026-03-19 06:55:02.136329
1342,validation_extract,ML00009056_frag_1,ML00009056,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.136936
1343,validation_extract,ML00009056_frag_2,ML00009056,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.137322
1344,validation_extract,ML00009056_frag_3,ML00009056,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.137565
1345,validation_extract,ML00000876_frag_0,ML00000876,CHEMBL1240974,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:02.175138
1346,validation_extract,ML00000876_frag_1,ML00000876,CHEMBL1240974,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.175454
1347,validation_extract,ML00000876_frag_2,ML00000876,CHEMBL1240974,7,[7*]OC(=O)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,*OC(=O)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,True,1,True,SINGLE,2026-03-19 06:55:02.176461
1348,validation_extract,ML00000876_frag_3,ML00000876,CHEMBL1240974,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.176785
1349,validation_extract,ML00000876_frag_4,ML00000876,CHEMBL1240974,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.177092
1350,validation_extract,ML00000876_frag_5,ML00000876,CHEMBL1240974,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.177377
1351,validation_extract,ML00005779_frag_0,ML00005779,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:02.232716
1352,validation_extract,ML00005779_frag_1,ML00005779,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:02.233156
1353,validation_extract,ML00005779_frag_2,ML00005779,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.233408
1354,validation_extract,ML00005779_frag_3,ML00005779,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.233658
1355,validation_extract,ML00010834_frag_0,ML00010834,,3,[3*]/C(C)=C\C=C\C(C)CC1OC1C(C)C(O)CC,*/C(C)=C\C=C\C(C)CC1OC1C(C)C(O)CC,True,1,True,SINGLE,2026-03-19 06:55:02.269052
1356,validation_extract,ML00010834_frag_1,ML00010834,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.269318
1357,validation_extract,ML00010834_frag_2,ML00010834,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:02.269634
1358,validation_extract,ML00010834_frag_3,ML00010834,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.269873
1359,validation_extract,ML00010834_frag_4,ML00010834,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.270075
1360,validation_extract,ML00010834_frag_5,ML00010834,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.270372
1361,validation_extract,ML00006755_frag_0,ML00006755,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:02.360187
1362,validation_extract,ML00006755_frag_1,ML00006755,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.360378
1363,validation_extract,ML00006755_frag_2,ML00006755,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.360623
1364,validation_extract,ML00006755_frag_3,ML00006755,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.360809
1365,validation_extract,ML00006755_frag_4,ML00006755,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.360985
1366,validation_extract,ML00006755_frag_5,ML00006755,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:02.361314
1367,validation_extract,ML00006755_frag_6,ML00006755,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.361484
1368,validation_extract,ML00002702_frag_0,ML00002702,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:55:02.409752
1369,validation_extract,ML00002702_frag_1,ML00002702,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:02.410212
1370,validation_extract,ML00002702_frag_2,ML00002702,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.410453
1371,validation_extract,ML00002702_frag_3,ML00002702,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.410686
1372,validation_extract,ML00008246_frag_0,ML00008246,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.461535
1373,validation_extract,ML00008246_frag_1,ML00008246,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.461726
1374,validation_extract,ML00007480_frag_0,ML00007480,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:02.496467
1375,validation_extract,ML00007480_frag_1,ML00007480,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.496689
1376,validation_extract,ML00002803_frag_0,ML00002803,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:02.546895
1377,validation_extract,ML00002803_frag_1,ML00002803,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:02.547310
1378,validation_extract,ML00002803_frag_2,ML00002803,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.547585
1379,validation_extract,ML00002803_frag_3,ML00002803,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.547832
1380,validation_extract,ML00001792_frag_0,ML00001792,CHEMBL1669746,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.584558
1381,validation_extract,ML00006841_frag_0,ML00006841,,3,[3*][C@@H](O)C[C@@H](C)/C=C(C)/C=C/CC,*[C@@H](O)C[C@@H](C)/C=C(C)/C=C/CC,True,1,True,SINGLE,2026-03-19 06:55:02.606992
1382,validation_extract,ML00006841_frag_1,ML00006841,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.607173
1383,validation_extract,ML00006841_frag_2,ML00006841,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.607337
1384,validation_extract,ML00006841_frag_3,ML00006841,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.607504
1385,validation_extract,ML00007533_frag_0,ML00007533,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:02.643074
1386,validation_extract,ML00007533_frag_1,ML00007533,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.643284
1387,validation_extract,ML00007533_frag_2,ML00007533,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.643467
1388,validation_extract,ML00007533_frag_3,ML00007533,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.643646
1389,validation_extract,ML00007533_frag_4,ML00007533,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.643810
1390,validation_extract,ML00007533_frag_5,ML00007533,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.644012
1391,validation_extract,ML00007533_frag_6,ML00007533,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:02.644355
1392,validation_extract,ML00007533_frag_7,ML00007533,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.644619
1393,validation_extract,ML00010862_frag_0,ML00010862,,3,[3*]C(C)=C/C=C/[C@H](C)C[C@@H](O)/C=C(\C)C(=O)[C@@H](C)O,*C(C)=C/C=C/[C@H](C)C[C@@H](O)/C=C(\C)C(=O)[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:02.704227
1394,validation_extract,ML00010862_frag_1,ML00010862,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.704451
1395,validation_extract,ML00010862_frag_2,ML00010862,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:02.704772
1396,validation_extract,ML00010862_frag_3,ML00010862,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.704960
1397,validation_extract,ML00010862_frag_4,ML00010862,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.705137
1398,validation_extract,ML00010862_frag_5,ML00010862,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.705317
1399,validation_extract,ML00007151_frag_0,ML00007151,,3,[3*]C(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:02.749645
1400,validation_extract,ML00007151_frag_1,ML00007151,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.749923
1401,validation_extract,ML00007151_frag_2,ML00007151,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.750111
1402,validation_extract,ML00007151_frag_3,ML00007151,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:02.750320
1403,validation_extract,ML00005778_frag_0,ML00005778,,3,[3*][C@H]1C[C@H]1C,*[C@H]1C[C@H]1C,True,1,True,SINGLE,2026-03-19 06:55:02.826132
1404,validation_extract,ML00005778_frag_1,ML00005778,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:02.826545
1405,validation_extract,ML00005778_frag_2,ML00005778,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.826877
1406,validation_extract,ML00005778_frag_3,ML00005778,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:02.827137
1407,validation_extract,ML00010906_frag_0,ML00010906,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:02.872811
1408,validation_extract,ML00010906_frag_1,ML00010906,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.873029
1409,validation_extract,ML00010906_frag_2,ML00010906,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:02.873268
1410,validation_extract,ML00010906_frag_3,ML00010906,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.873482
1411,validation_extract,ML00010906_frag_4,ML00010906,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.873747
1412,validation_extract,ML00010906_frag_5,ML00010906,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.873934
1413,validation_extract,ML00010906_frag_6,ML00010906,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:02.874112
1414,validation_extract,ML00002029_frag_0,ML00002029,CHEMBL3623743,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:02.936264
1415,validation_extract,ML00002029_frag_1,ML00002029,CHEMBL3623743,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:02.936505
1416,validation_extract,ML00008250_frag_0,ML00008250,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.008171
1417,validation_extract,ML00003458_frag_0,ML00003458,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:03.041137
1418,validation_extract,ML00003458_frag_1,ML00003458,,7,[7*]O[C@H]1CC[C@H](N)[C@H](C)O1,*O[C@H]1CC[C@H](N)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:03.041521
1419,validation_extract,ML00003458_frag_2,ML00003458,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.041853
1420,validation_extract,ML00003458_frag_3,ML00003458,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.042134
1421,validation_extract,ML00005776_frag_0,ML00005776,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:03.087343
1422,validation_extract,ML00005776_frag_1,ML00005776,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:03.087837
1423,validation_extract,ML00005776_frag_2,ML00005776,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.088069
1424,validation_extract,ML00005776_frag_3,ML00005776,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.088290
1425,validation_extract,ML00008154_frag_0,ML00008154,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.155290
1426,validation_extract,ML00002640_frag_0,ML00002640,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:03.179376
1427,validation_extract,ML00002640_frag_1,ML00002640,,7,[7*]OC1CCC(N(C)C)C(C)O1,*OC1CCC(N(C)C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:03.179751
1428,validation_extract,ML00002640_frag_2,ML00002640,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.179985
1429,validation_extract,ML00002640_frag_3,ML00002640,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.180197
1430,validation_extract,ML00008192_frag_0,ML00008192,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.250947
1431,validation_extract,ML00008192_frag_1,ML00008192,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.251119
1432,validation_extract,ML00008192_frag_2,ML00008192,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.251276
1433,validation_extract,ML00002342_frag_0,ML00002342,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:03.286427
1434,validation_extract,ML00002342_frag_1,ML00002342,,7,[7*]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:03.286971
1435,validation_extract,ML00002342_frag_2,ML00002342,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.287231
1436,validation_extract,ML00002342_frag_3,ML00002342,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.287449
1437,validation_extract,ML00007534_frag_0,ML00007534,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:03.324066
1438,validation_extract,ML00007534_frag_1,ML00007534,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.324238
1439,validation_extract,ML00007534_frag_2,ML00007534,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.324400
1440,validation_extract,ML00007534_frag_3,ML00007534,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.324577
1441,validation_extract,ML00007534_frag_4,ML00007534,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.324745
1442,validation_extract,ML00007534_frag_5,ML00007534,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.324899
1443,validation_extract,ML00007534_frag_6,ML00007534,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:03.325242
1444,validation_extract,ML00007534_frag_7,ML00007534,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.325439
1445,validation_extract,ML00000024_frag_0,ML00000024,CHEMBL482050,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.373755
1446,validation_extract,ML00000024_frag_1,ML00000024,CHEMBL482050,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.373935
1447,validation_extract,ML00010722_frag_0,ML00010722,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:03.414362
1448,validation_extract,ML00010722_frag_1,ML00010722,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.414599
1449,validation_extract,ML00010722_frag_2,ML00010722,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:03.414850
1450,validation_extract,ML00010722_frag_3,ML00010722,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.415040
1451,validation_extract,ML00010722_frag_4,ML00010722,,8,[8*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:03.415279
1452,validation_extract,ML00010722_frag_5,ML00010722,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.415471
1453,validation_extract,ML00010329_frag_0,ML00010329,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:03.498199
1454,validation_extract,ML00010329_frag_1,ML00010329,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.498396
1455,validation_extract,ML00010329_frag_2,ML00010329,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.498574
1456,validation_extract,ML00010329_frag_3,ML00010329,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.498763
1457,validation_extract,ML00007541_frag_0,ML00007541,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:03.550708
1458,validation_extract,ML00007541_frag_1,ML00007541,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.550888
1459,validation_extract,ML00007541_frag_2,ML00007541,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.551069
1460,validation_extract,ML00007541_frag_3,ML00007541,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.551231
1461,validation_extract,ML00007541_frag_4,ML00007541,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.551403
1462,validation_extract,ML00007541_frag_5,ML00007541,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:03.551748
1463,validation_extract,ML00007541_frag_6,ML00007541,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.551987
1464,validation_extract,ML00007793_frag_0,ML00007793,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.598442
1465,validation_extract,ML00007793_frag_1,ML00007793,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.598680
1466,validation_extract,ML00010842_frag_0,ML00010842,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:03.656462
1467,validation_extract,ML00010842_frag_1,ML00010842,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.656769
1468,validation_extract,ML00010842_frag_2,ML00010842,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:03.657003
1469,validation_extract,ML00010842_frag_3,ML00010842,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.657184
1470,validation_extract,ML00010842_frag_4,ML00010842,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.657362
1471,validation_extract,ML00010842_frag_5,ML00010842,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.657542
1472,validation_extract,ML00010842_frag_6,ML00010842,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.657793
1473,validation_extract,ML00010480_frag_0,ML00010480,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:03.712734
1474,validation_extract,ML00010480_frag_1,ML00010480,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.712952
1475,validation_extract,ML00010480_frag_2,ML00010480,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:03.713188
1476,validation_extract,ML00010480_frag_3,ML00010480,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.713402
1477,validation_extract,ML00008055_frag_0,ML00008055,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.749529
1478,validation_extract,ML00008055_frag_1,ML00008055,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.749702
1479,validation_extract,ML00007538_frag_0,ML00007538,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:03.777746
1480,validation_extract,ML00007538_frag_1,ML00007538,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.777971
1481,validation_extract,ML00007538_frag_2,ML00007538,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.778158
1482,validation_extract,ML00007538_frag_3,ML00007538,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:03.778339
1483,validation_extract,ML00007538_frag_4,ML00007538,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.778499
1484,validation_extract,ML00007538_frag_5,ML00007538,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.778672
1485,validation_extract,ML00007538_frag_6,ML00007538,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:03.779023
1486,validation_extract,ML00007538_frag_7,ML00007538,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.779600
1487,validation_extract,ML00010169_frag_0,ML00010169,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.869929
1488,validation_extract,ML00007248_frag_0,ML00007248,,3,[3*]C(C)=C[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:03.965253
1489,validation_extract,ML00007248_frag_1,ML00007248,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.965457
1490,validation_extract,ML00007248_frag_2,ML00007248,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:03.965636
1491,validation_extract,ML00007248_frag_3,ML00007248,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:03.965816
1492,validation_extract,ML00010149_frag_0,ML00010149,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:03.999898
1493,validation_extract,ML00008205_frag_0,ML00008205,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.029704
1494,validation_extract,ML00008205_frag_1,ML00008205,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.029900
1495,validation_extract,ML00008051_frag_0,ML00008051,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.094042
1496,validation_extract,ML00008212_frag_0,ML00008212,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.118284
1497,validation_extract,ML00008212_frag_1,ML00008212,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.118480
1498,validation_extract,ML00008212_frag_2,ML00008212,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.118755
1499,validation_extract,ML00008212_frag_3,ML00008212,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.118961
1500,validation_extract,ML00005752_frag_0,ML00005752,,3,[3*][C@@H](C)CC,*[C@@H](C)CC,True,1,True,SINGLE,2026-03-19 06:55:04.156196
1501,validation_extract,ML00005752_frag_1,ML00005752,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:04.156663
1502,validation_extract,ML00005752_frag_2,ML00005752,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.156941
1503,validation_extract,ML00005752_frag_3,ML00005752,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.157172
1504,validation_extract,ML00007535_frag_0,ML00007535,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:04.222689
1505,validation_extract,ML00007535_frag_1,ML00007535,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.222926
1506,validation_extract,ML00007535_frag_2,ML00007535,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.223096
1507,validation_extract,ML00007535_frag_3,ML00007535,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.223270
1508,validation_extract,ML00007535_frag_4,ML00007535,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.223434
1509,validation_extract,ML00007535_frag_5,ML00007535,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.223590
1510,validation_extract,ML00007535_frag_6,ML00007535,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:04.223926
1511,validation_extract,ML00007535_frag_7,ML00007535,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.224086
1512,validation_extract,ML00008065_frag_0,ML00008065,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.309169
1513,validation_extract,ML00002105_frag_0,ML00002105,CHEMBL2420696,3,[3*]/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,*/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC,True,1,True,SINGLE,2026-03-19 06:55:04.374091
1514,validation_extract,ML00002105_frag_1,ML00002105,CHEMBL2420696,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.374305
1515,validation_extract,ML00002105_frag_2,ML00002105,CHEMBL2420696,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:04.374535
1516,validation_extract,ML00002105_frag_3,ML00002105,CHEMBL2420696,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.374724
1517,validation_extract,ML00002105_frag_4,ML00002105,CHEMBL2420696,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.374914
1518,validation_extract,ML00002105_frag_5,ML00002105,CHEMBL2420696,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.375096
1519,validation_extract,ML00002403_frag_0,ML00002403,,3,[3*]C=CCC,*C=CCC,True,1,True,SINGLE,2026-03-19 06:55:04.443714
1520,validation_extract,ML00002403_frag_1,ML00002403,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:04.444130
1521,validation_extract,ML00002403_frag_2,ML00002403,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.444370
1522,validation_extract,ML00002403_frag_3,ML00002403,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.444589
1523,validation_extract,ML00007540_frag_0,ML00007540,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:04.554187
1524,validation_extract,ML00007540_frag_1,ML00007540,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.554387
1525,validation_extract,ML00007540_frag_2,ML00007540,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.554559
1526,validation_extract,ML00007540_frag_3,ML00007540,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.554714
1527,validation_extract,ML00007540_frag_4,ML00007540,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.554883
1528,validation_extract,ML00007540_frag_5,ML00007540,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:04.555213
1529,validation_extract,ML00007540_frag_6,ML00007540,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.555384
1530,validation_extract,ML00000115_frag_0,ML00000115,CHEMBL3087767,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.622488
1531,validation_extract,ML00000115_frag_1,ML00000115,CHEMBL3087767,7,[7*]SC[C@@H](O)C(=O)OC,*SC[C@@H](O)C(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:04.622803
1532,validation_extract,ML00000115_frag_2,ML00000115,CHEMBL3087767,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.622998
1533,validation_extract,ML00009162_frag_0,ML00009162,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)C/C=C\CNC(=O)[C@H](C)[C@@H](O)CCC,*[C@@H](C)[C@@H](O)[C@@H](C)C/C=C\CNC(=O)[C@H](C)[C@@H](O)CCC,True,1,True,SINGLE,2026-03-19 06:55:04.655044
1534,validation_extract,ML00009162_frag_1,ML00009162,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.655267
1535,validation_extract,ML00009162_frag_2,ML00009162,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.655454
1536,validation_extract,ML00006895_frag_0,ML00006895,,3,[3*]C(=O)C[C@H](O)CC(C)=O,*C(=O)C[C@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:04.693008
1537,validation_extract,ML00004282_frag_0,ML00004282,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:04.716889
1538,validation_extract,ML00004282_frag_1,ML00004282,,7,[7*]O[C@@H]1CC[C@@H](NC)[C@H](C)O1,*O[C@@H]1CC[C@@H](NC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:04.717286
1539,validation_extract,ML00004282_frag_2,ML00004282,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.717513
1540,validation_extract,ML00004282_frag_3,ML00004282,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.717728
1541,validation_extract,ML00008041_frag_0,ML00008041,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.775452
1542,validation_extract,ML00008244_frag_0,ML00008244,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.805665
1543,validation_extract,ML00008244_frag_1,ML00008244,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.805846
1544,validation_extract,ML00007832_frag_0,ML00007832,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:04.841281
1545,validation_extract,ML00007832_frag_1,ML00007832,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.841453
1546,validation_extract,ML00007832_frag_2,ML00007832,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.841611
1547,validation_extract,ML00007832_frag_3,ML00007832,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:04.841760
1548,validation_extract,ML00007832_frag_4,ML00007832,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.841902
1549,validation_extract,ML00007832_frag_5,ML00007832,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.842048
1550,validation_extract,ML00007832_frag_6,ML00007832,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.842193
1551,validation_extract,ML00007832_frag_7,ML00007832,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.842334
1552,validation_extract,ML00010236_frag_0,ML00010236,,3,[3*]/C(C)=C/C=C/[C@@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:04.904716
1553,validation_extract,ML00010236_frag_1,ML00010236,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.904921
1554,validation_extract,ML00010236_frag_2,ML00010236,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.905103
1555,validation_extract,ML00010236_frag_3,ML00010236,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.905283
1556,validation_extract,ML00010236_frag_4,ML00010236,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.905454
1557,validation_extract,ML00010236_frag_5,ML00010236,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:04.905620
1558,validation_extract,ML00008077_frag_0,ML00008077,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:04.961635
1559,validation_extract,ML00007854_frag_0,ML00007854,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.013573
1560,validation_extract,ML00005777_frag_0,ML00005777,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:55:05.038383
1561,validation_extract,ML00005777_frag_1,ML00005777,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:05.038784
1562,validation_extract,ML00005777_frag_2,ML00005777,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.039016
1563,validation_extract,ML00005777_frag_3,ML00005777,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.039238
1564,validation_extract,ML00007254_frag_0,ML00007254,,3,[3*]C(C)=C[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:05.088083
1565,validation_extract,ML00007254_frag_1,ML00007254,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.088293
1566,validation_extract,ML00007254_frag_2,ML00007254,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.088477
1567,validation_extract,ML00007254_frag_3,ML00007254,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:05.088665
1568,validation_extract,ML00007976_frag_0,ML00007976,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.160550
1569,validation_extract,ML00010877_frag_0,ML00010877,,3,[3*]/C(C)=C/C=C/[C@H](C)C[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)C[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:05.190613
1570,validation_extract,ML00010877_frag_1,ML00010877,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.190836
1571,validation_extract,ML00010877_frag_2,ML00010877,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:05.191065
1572,validation_extract,ML00010877_frag_3,ML00010877,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.191244
1573,validation_extract,ML00010877_frag_4,ML00010877,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.191418
1574,validation_extract,ML00010877_frag_5,ML00010877,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.191592
1575,validation_extract,ML00007977_frag_0,ML00007977,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.254566
1576,validation_extract,ML00002635_frag_0,ML00002635,,3,[3*]CSC,*CSC,True,1,True,SINGLE,2026-03-19 06:55:05.290712
1577,validation_extract,ML00002635_frag_1,ML00002635,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:05.291125
1578,validation_extract,ML00002635_frag_2,ML00002635,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.291360
1579,validation_extract,ML00002635_frag_3,ML00002635,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.291583
1580,validation_extract,ML00000112_frag_0,ML00000112,CHEMBL3087769,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.326571
1581,validation_extract,ML00000112_frag_1,ML00000112,CHEMBL3087769,7,[7*]SC[C@@H](O)C(=O)O,*SC[C@@H](O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:55:05.326914
1582,validation_extract,ML00000112_frag_2,ML00000112,CHEMBL3087769,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.327110
1583,validation_extract,ML00007433_frag_0,ML00007433,,3,[3*]C/C=C/NC(=O)/C=C\C=C/CC,*C/C=C/NC(=O)/C=C\C=C/CC,True,1,True,SINGLE,2026-03-19 06:55:05.365954
1584,validation_extract,ML00007433_frag_1,ML00007433,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.366174
1585,validation_extract,ML00007433_frag_2,ML00007433,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.366358
1586,validation_extract,ML00004659_frag_0,ML00004659,,3,[3*]/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:05.397088
1587,validation_extract,ML00004659_frag_1,ML00004659,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.397369
1588,validation_extract,ML00004659_frag_2,ML00004659,,7,[7*]OC(=O)NCCOCCOCCNC(=O)CCCCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1,*OC(=O)NCCOCCOCCNC(=O)CCCCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1,True,1,True,SINGLE,2026-03-19 06:55:05.398021
1589,validation_extract,ML00004659_frag_3,ML00004659,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.398267
1590,validation_extract,ML00004659_frag_4,ML00004659,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.398524
1591,validation_extract,ML00004659_frag_5,ML00004659,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.398756
1592,validation_extract,ML00008162_frag_0,ML00008162,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.453816
1593,validation_extract,ML00008162_frag_1,ML00008162,,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:05.454021
1594,validation_extract,ML00008162_frag_2,ML00008162,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.454190
1595,validation_extract,ML00000274_frag_0,ML00000274,CHEMBL3220169,3,[3*]C(C)=C/C=C/CC[C@H]1O[C@@H]1C[C@H](C)O[Si](C)(C)C(C)(C)C,*C(C)=C/C=C/CC[C@H]1O[C@@H]1C[C@H](C)O[Si](C)(C)C(C)(C)C,True,1,True,SINGLE,2026-03-19 06:55:05.483948
1596,validation_extract,ML00000274_frag_1,ML00000274,CHEMBL3220169,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:05.484190
1597,validation_extract,ML00000274_frag_2,ML00000274,CHEMBL3220169,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.484376
1598,validation_extract,ML00000274_frag_3,ML00000274,CHEMBL3220169,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.484550
1599,validation_extract,ML00007539_frag_0,ML00007539,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:05.517826
1600,validation_extract,ML00007539_frag_1,ML00007539,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.518022
1601,validation_extract,ML00007539_frag_2,ML00007539,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.518281
1602,validation_extract,ML00007539_frag_3,ML00007539,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.518598
1603,validation_extract,ML00007539_frag_4,ML00007539,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.518860
1604,validation_extract,ML00007539_frag_5,ML00007539,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:05.519281
1605,validation_extract,ML00007539_frag_6,ML00007539,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.519498
1606,validation_extract,ML00008118_frag_0,ML00008118,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.569120
1607,validation_extract,ML00008118_frag_1,ML00008118,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.569464
1608,validation_extract,ML00008118_frag_2,ML00008118,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.569728
1609,validation_extract,ML00008118_frag_3,ML00008118,,11,[11*]SCC(O)C(=O)OC,*SCC(O)C(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:05.569981
1610,validation_extract,ML00007175_frag_0,ML00007175,,3,[3*]C(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*C(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:05.608755
1611,validation_extract,ML00007175_frag_1,ML00007175,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.608961
1612,validation_extract,ML00007175_frag_2,ML00007175,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.609139
1613,validation_extract,ML00007175_frag_3,ML00007175,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:05.609319
1614,validation_extract,ML00010841_frag_0,ML00010841,,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:55:05.642754
1615,validation_extract,ML00010841_frag_1,ML00010841,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.642983
1616,validation_extract,ML00010841_frag_2,ML00010841,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:05.643231
1617,validation_extract,ML00010841_frag_3,ML00010841,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.643424
1618,validation_extract,ML00010841_frag_4,ML00010841,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.643609
1619,validation_extract,ML00010841_frag_5,ML00010841,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.643804
1620,validation_extract,ML00007649_frag_0,ML00007649,,3,[3*]/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:05.685120
1621,validation_extract,ML00007649_frag_1,ML00007649,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.685328
1622,validation_extract,ML00007649_frag_2,ML00007649,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.685505
1623,validation_extract,ML00002065_frag_0,ML00002065,CHEMBL3623740,3,[3*]C/C=C/NC(=O)C#Cc1ccccc1,*C/C=C/NC(=O)C#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:05.722463
1624,validation_extract,ML00002065_frag_1,ML00002065,CHEMBL3623740,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.722650
1625,validation_extract,ML00006847_frag_0,ML00006847,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.774179
1626,validation_extract,ML00008194_frag_0,ML00008194,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.796263
1627,validation_extract,ML00008194_frag_1,ML00008194,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.796447
1628,validation_extract,ML00008194_frag_2,ML00008194,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.796614
1629,validation_extract,ML00002701_frag_0,ML00002701,,3,[3*]C(C)C,*C(C)C,True,1,True,SINGLE,2026-03-19 06:55:05.833085
1630,validation_extract,ML00002701_frag_1,ML00002701,,7,[7*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:05.833476
1631,validation_extract,ML00002701_frag_2,ML00002701,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.833704
1632,validation_extract,ML00002701_frag_3,ML00002701,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.833919
1633,validation_extract,ML00008066_frag_0,ML00008066,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.926086
1634,validation_extract,ML00008213_frag_0,ML00008213,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:05.975221
1635,validation_extract,ML00008213_frag_1,ML00008213,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:05.975394
1636,validation_extract,ML00008213_frag_2,ML00008213,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:05.975549
1637,validation_extract,ML00010310_frag_0,ML00010310,,3,[3*]/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@@]1(C)O[C@@H]1CC,*/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@@]1(C)O[C@@H]1CC,True,1,True,SINGLE,2026-03-19 06:55:06.072447
1638,validation_extract,ML00010310_frag_1,ML00010310,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.072649
1639,validation_extract,ML00010310_frag_2,ML00010310,,7,[7*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:06.072869
1640,validation_extract,ML00010310_frag_3,ML00010310,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.073048
1641,validation_extract,ML00010310_frag_4,ML00010310,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.073213
1642,validation_extract,ML00010310_frag_5,ML00010310,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.073382
1643,validation_extract,ML00008199_frag_0,ML00008199,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.113299
1644,validation_extract,ML00008199_frag_1,ML00008199,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.113496
1645,validation_extract,ML00008199_frag_2,ML00008199,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:06.113664
1646,validation_extract,ML00007370_frag_0,ML00007370,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.167891
1647,validation_extract,ML00007370_frag_1,ML00007370,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.168177
1648,validation_extract,ML00007775_frag_0,ML00007775,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.228576
1649,validation_extract,ML00007775_frag_1,ML00007775,,11,[11*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:06.228800
1650,validation_extract,ML00007020_frag_0,ML00007020,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.255828
1651,validation_extract,ML00007020_frag_1,ML00007020,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.256042
1652,validation_extract,ML00007020_frag_2,ML00007020,,12,[12*][Se]c1ccccc1,*[Se]c1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:06.256311
1653,validation_extract,ML00008035_frag_0,ML00008035,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.295146
1654,validation_extract,ML00008253_frag_0,ML00008253,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.374949
1655,validation_extract,ML00008253_frag_1,ML00008253,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.375146
1656,validation_extract,ML00002237_frag_0,ML00002237,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:06.413589
1657,validation_extract,ML00002237_frag_1,ML00002237,,11,[11*]c1cc(CO)cc(NCC(O)C2CCCCC2)c1,*c1cc(CO)cc(NCC(O)C2CCCCC2)c1,True,1,True,SINGLE,2026-03-19 06:55:06.414121
1658,validation_extract,ML00002237_frag_2,ML00002237,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:06.414384
1659,validation_extract,ML00008025_frag_0,ML00008025,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:06.453656
1660,validation_extract,ML00001877_frag_0,ML00001877,CHEMBL1079179,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.483513
1661,validation_extract,ML00001877_frag_1,ML00001877,CHEMBL1079179,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.483692
1662,validation_extract,ML00001877_frag_2,ML00001877,CHEMBL1079179,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.483858
1663,validation_extract,ML00001877_frag_3,ML00001877,CHEMBL1079179,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.484011
1664,validation_extract,ML00006700_frag_0,ML00006700,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.526706
1665,validation_extract,ML00006700_frag_1,ML00006700,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.526915
1666,validation_extract,ML00006700_frag_2,ML00006700,,12,[12*]Sc1ccc(OC)cc1,*Sc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:55:06.527214
1667,validation_extract,ML00008554_frag_0,ML00008554,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.576803
1668,validation_extract,ML00008554_frag_1,ML00008554,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:06.577056
1669,validation_extract,ML00002236_frag_0,ML00002236,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:06.610685
1670,validation_extract,ML00002236_frag_1,ML00002236,,11,[11*]c1cc(CO)cc(NCC(C)(O)CCOC)c1,*c1cc(CO)cc(NCC(C)(O)CCOC)c1,True,1,True,SINGLE,2026-03-19 06:55:06.611179
1671,validation_extract,ML00002236_frag_2,ML00002236,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:06.611427
1672,validation_extract,ML00008331_frag_0,ML00008331,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.655714
1673,validation_extract,ML00008331_frag_1,ML00008331,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.655885
1674,validation_extract,ML00008331_frag_2,ML00008331,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.656046
1675,validation_extract,ML00008331_frag_3,ML00008331,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.656195
1676,validation_extract,ML00002502_frag_0,ML00002502,,3,[3*]C1(O)CCC2CCC3CC(=O)CC2C31,*C1(O)CCC2CCC3CC(=O)CC2C31,True,1,True,SINGLE,2026-03-19 06:55:06.689320
1677,validation_extract,ML00002502_frag_1,ML00002502,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:06.689740
1678,validation_extract,ML00002502_frag_2,ML00002502,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:06.689977
1679,validation_extract,ML00008147_frag_0,ML00008147,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.727539
1680,validation_extract,ML00008147_frag_1,ML00008147,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.727763
1681,validation_extract,ML00002254_frag_0,ML00002254,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:06.755514
1682,validation_extract,ML00002254_frag_1,ML00002254,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:06.755942
1683,validation_extract,ML00002254_frag_2,ML00002254,,13,[13*]=CCCNCC,*=CCCNCC,True,1,True,DOUBLE,2026-03-19 06:55:06.756212
1684,validation_extract,ML00008440_frag_0,ML00008440,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.817299
1685,validation_extract,ML00008440_frag_1,ML00008440,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.817529
1686,validation_extract,ML00006716_frag_0,ML00006716,,3,[3*]CCc1ccc(N)cc1,*CCc1ccc(N)cc1,True,1,True,SINGLE,2026-03-19 06:55:06.844399
1687,validation_extract,ML00006716_frag_1,ML00006716,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.844608
1688,validation_extract,ML00003365_frag_0,ML00003365,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:06.941678
1689,validation_extract,ML00003365_frag_1,ML00003365,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:06.942168
1690,validation_extract,ML00003365_frag_2,ML00003365,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:06.942413
1691,validation_extract,ML00000025_frag_0,ML00000025,CHEMBL1987060,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:06.994349
1692,validation_extract,ML00000025_frag_1,ML00000025,CHEMBL1987060,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:06.994795
1693,validation_extract,ML00002267_frag_0,ML00002267,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:07.036771
1694,validation_extract,ML00002267_frag_1,ML00002267,,11,[11*]c1cc(CO)c(CCCCC)c(NCC(C)O)c1,*c1cc(CO)c(CCCCC)c(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:07.037266
1695,validation_extract,ML00002267_frag_2,ML00002267,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:07.037509
1696,validation_extract,ML00007005_frag_0,ML00007005,,3,[3*]C(=O)C[C@@H](O)CC(C)=O,*C(=O)C[C@@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:07.075660
1697,validation_extract,ML00006815_frag_0,ML00006815,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.099853
1698,validation_extract,ML00006815_frag_1,ML00006815,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.100080
1699,validation_extract,ML00006815_frag_2,ML00006815,,12,[12*]Sc1ccccc1C(=O)OC,*Sc1ccccc1C(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:07.100413
1700,validation_extract,ML00006947_frag_0,ML00006947,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.183568
1701,validation_extract,ML00006947_frag_1,ML00006947,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.183776
1702,validation_extract,ML00006947_frag_2,ML00006947,,12,[12*][S+]([O-])CCN(C)C,*[S+]([O-])CCN(C)C,True,1,True,SINGLE,2026-03-19 06:55:07.184015
1703,validation_extract,ML00008553_frag_0,ML00008553,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.221395
1704,validation_extract,ML00008553_frag_1,ML00008553,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.221599
1705,validation_extract,ML00003233_frag_0,ML00003233,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:07.342025
1706,validation_extract,ML00003233_frag_1,ML00003233,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:07.342469
1707,validation_extract,ML00003233_frag_2,ML00003233,,13,[13*]=CCCC(C)C,*=CCCC(C)C,True,1,True,DOUBLE,2026-03-19 06:55:07.342764
1708,validation_extract,ML00008222_frag_0,ML00008222,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.379898
1709,validation_extract,ML00008222_frag_1,ML00008222,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.380124
1710,validation_extract,ML00008512_frag_0,ML00008512,,3,[3*]C/C=C\CC,*C/C=C\CC,True,1,True,SINGLE,2026-03-19 06:55:07.411153
1711,validation_extract,ML00006665_frag_0,ML00006665,,3,[3*]CCc1ccc(F)cc1,*CCc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:55:07.433262
1712,validation_extract,ML00006665_frag_1,ML00006665,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.433476
1713,validation_extract,ML00008306_frag_0,ML00008306,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.524964
1714,validation_extract,ML00008306_frag_1,ML00008306,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.525168
1715,validation_extract,ML00008306_frag_2,ML00008306,,12,[12*][S+]([O-])C[C@H](C)O,*[S+]([O-])C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:07.525398
1716,validation_extract,ML00002483_frag_0,ML00002483,,3,[3*]C(C)(O)C1CCC(=O)C2(CCCC2)C1,*C(C)(O)C1CCC(=O)C2(CCCC2)C1,True,1,True,SINGLE,2026-03-19 06:55:07.573258
1717,validation_extract,ML00002483_frag_1,ML00002483,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:07.573683
1718,validation_extract,ML00002483_frag_2,ML00002483,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:07.573916
1719,validation_extract,ML00006876_frag_0,ML00006876,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.605409
1720,validation_extract,ML00006876_frag_1,ML00006876,,11,[11*]OC(=O)CCCC(=O)O,*OC(=O)CCCC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:07.605712
1721,validation_extract,ML00008299_frag_0,ML00008299,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.678885
1722,validation_extract,ML00008299_frag_1,ML00008299,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.679099
1723,validation_extract,ML00008299_frag_2,ML00008299,,12,[12*]SCC(N)C(=O)O,*SCC(N)C(=O)O,True,1,True,SINGLE,2026-03-19 06:55:07.679328
1724,validation_extract,ML00007077_frag_0,ML00007077,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:07.716944
1725,validation_extract,ML00007077_frag_1,ML00007077,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.717123
1726,validation_extract,ML00001894_frag_0,ML00001894,CHEMBL1082035,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.748900
1727,validation_extract,ML00001894_frag_1,ML00001894,CHEMBL1082035,4,[4*]CC(F)(F)F,*CC(F)(F)F,True,1,True,SINGLE,2026-03-19 06:55:07.749160
1728,validation_extract,ML00001894_frag_2,ML00001894,CHEMBL1082035,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.749348
1729,validation_extract,ML00001894_frag_3,ML00001894,CHEMBL1082035,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.749514
1730,validation_extract,ML00008291_frag_0,ML00008291,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.803386
1731,validation_extract,ML00008291_frag_1,ML00008291,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.803620
1732,validation_extract,ML00008291_frag_2,ML00008291,,12,[12*][S+]([O-])CCCO,*[S+]([O-])CCCO,True,1,True,SINGLE,2026-03-19 06:55:07.803957
1733,validation_extract,ML00006936_frag_0,ML00006936,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:07.833604
1734,validation_extract,ML00006936_frag_1,ML00006936,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:07.833814
1735,validation_extract,ML00006936_frag_2,ML00006936,,12,[12*]SCCCCO,*SCCCCO,True,1,True,SINGLE,2026-03-19 06:55:07.834026
1736,validation_extract,ML00007007_frag_0,ML00007007,,3,[3*]C(=O)C[C@@H](O)CC(C)=O,*C(=O)C[C@@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:07.900893
1737,validation_extract,ML00003236_frag_0,ML00003236,,3,[3*]C1(O)CCCC2C1CCC(=O)C21CCCC1,*C1(O)CCCC2C1CCC(=O)C21CCCC1,True,1,True,SINGLE,2026-03-19 06:55:07.956139
1738,validation_extract,ML00003236_frag_1,ML00003236,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:07.956591
1739,validation_extract,ML00003236_frag_2,ML00003236,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:07.956842
1740,validation_extract,ML00006658_frag_0,ML00006658,,3,[3*]CCc1ccccc1,*CCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:08.025450
1741,validation_extract,ML00006954_frag_0,ML00006954,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.119013
1742,validation_extract,ML00006954_frag_1,ML00006954,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.119417
1743,validation_extract,ML00006954_frag_2,ML00006954,,12,[12*][S+]([O-])CCC(=O)OC,*[S+]([O-])CCC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:08.119775
1744,validation_extract,ML00004084_frag_0,ML00004084,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:08.149604
1745,validation_extract,ML00004084_frag_1,ML00004084,,11,[11*]c1cc(CO)cc(CC(O)C(C)O)c1,*c1cc(CO)cc(CC(O)C(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:08.150042
1746,validation_extract,ML00004084_frag_2,ML00004084,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:08.150287
1747,validation_extract,ML00007045_frag_0,ML00007045,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:08.188651
1748,validation_extract,ML00007121_frag_0,ML00007121,,3,[3*]COc1ccccc1,*COc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:08.235594
1749,validation_extract,ML00007009_frag_0,ML00007009,,3,[3*]C/C=C\CC,*C/C=C\CC,True,1,True,SINGLE,2026-03-19 06:55:08.266574
1750,validation_extract,ML00007123_frag_0,ML00007123,,3,[3*]C(=O)C[C@@H](O)CC(C)=O,*C(=O)C[C@@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:08.356381
1751,validation_extract,ML00002833_frag_0,ML00002833,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:08.392168
1752,validation_extract,ML00002833_frag_1,ML00002833,,11,[11*]c1cc(CO)c(CCCCC)c(NCC(C)O)c1,*c1cc(CO)c(CCCCC)c(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:08.392656
1753,validation_extract,ML00002833_frag_2,ML00002833,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:08.392906
1754,validation_extract,ML00002496_frag_0,ML00002496,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:08.470672
1755,validation_extract,ML00002496_frag_1,ML00002496,,11,[11*]c1ccc(CCCCC)c(CO)c1,*c1ccc(CCCCC)c(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:08.471122
1756,validation_extract,ML00002496_frag_2,ML00002496,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:08.471351
1757,validation_extract,ML00008805_frag_0,ML00008805,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.502404
1758,validation_extract,ML00008805_frag_1,ML00008805,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.502687
1759,validation_extract,ML00008805_frag_2,ML00008805,,12,[12*]SCC(=O)O,*SCC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:08.502956
1760,validation_extract,ML00008459_frag_0,ML00008459,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:08.610317
1761,validation_extract,ML00008755_frag_0,ML00008755,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.653765
1762,validation_extract,ML00008755_frag_1,ML00008755,,11,[11*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:08.653966
1763,validation_extract,ML00008252_frag_0,ML00008252,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.687629
1764,validation_extract,ML00008252_frag_1,ML00008252,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.687816
1765,validation_extract,ML00008297_frag_0,ML00008297,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.756996
1766,validation_extract,ML00008297_frag_1,ML00008297,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.757213
1767,validation_extract,ML00008297_frag_2,ML00008297,,12,[12*]S(=O)(=O)CC(=O)OC,*S(=O)(=O)CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:08.757466
1768,validation_extract,ML00008145_frag_0,ML00008145,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.788700
1769,validation_extract,ML00008145_frag_1,ML00008145,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.788981
1770,validation_extract,ML00008185_frag_0,ML00008185,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.824308
1771,validation_extract,ML00008185_frag_1,ML00008185,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.824518
1772,validation_extract,ML00008224_frag_0,ML00008224,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.859212
1773,validation_extract,ML00008224_frag_1,ML00008224,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.859410
1774,validation_extract,ML00006941_frag_0,ML00006941,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:08.930227
1775,validation_extract,ML00006941_frag_1,ML00006941,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:08.930462
1776,validation_extract,ML00006941_frag_2,ML00006941,,12,[12*][S+]([O-])CCCCO,*[S+]([O-])CCCCO,True,1,True,SINGLE,2026-03-19 06:55:08.930705
1777,validation_extract,ML00008452_frag_0,ML00008452,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:09.016645
1778,validation_extract,ML00006946_frag_0,ML00006946,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.056080
1779,validation_extract,ML00006946_frag_1,ML00006946,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.056269
1780,validation_extract,ML00006946_frag_2,ML00006946,,12,[12*]SCCN(C)C,*SCCN(C)C,True,1,True,SINGLE,2026-03-19 06:55:09.056474
1781,validation_extract,ML00007070_frag_0,ML00007070,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.109040
1782,validation_extract,ML00007070_frag_1,ML00007070,,11,[11*]OC(=O)CCCC(=O)OC,*OC(=O)CCCC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:09.109345
1783,validation_extract,ML00007004_frag_0,ML00007004,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.191062
1784,validation_extract,ML00007004_frag_1,ML00007004,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.191273
1785,validation_extract,ML00007004_frag_2,ML00007004,,12,[12*][S+]([O-])c1ccc(O)cc1,*[S+]([O-])c1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:55:09.191569
1786,validation_extract,ML00006828_frag_0,ML00006828,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.298926
1787,validation_extract,ML00006828_frag_1,ML00006828,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.299127
1788,validation_extract,ML00006828_frag_2,ML00006828,,12,[12*]SCc1ccc(OC)cc1,*SCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:55:09.299420
1789,validation_extract,ML00002488_frag_0,ML00002488,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:09.408143
1790,validation_extract,ML00002488_frag_1,ML00002488,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:09.408605
1791,validation_extract,ML00002488_frag_2,ML00002488,,13,[13*]=CCCC(C)C,*=CCCC(C)C,True,1,True,DOUBLE,2026-03-19 06:55:09.408901
1792,validation_extract,ML00003364_frag_0,ML00003364,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:09.447149
1793,validation_extract,ML00003364_frag_1,ML00003364,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:09.447576
1794,validation_extract,ML00003364_frag_2,ML00003364,,13,[13*]=CCCNCC,*=CCCNCC,True,1,True,DOUBLE,2026-03-19 06:55:09.447869
1795,validation_extract,ML00000016_frag_0,ML00000016,CHEMBL19980,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.500958
1796,validation_extract,ML00000016_frag_1,ML00000016,CHEMBL19980,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.501156
1797,validation_extract,ML00008517_frag_0,ML00008517,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.533073
1798,validation_extract,ML00008517_frag_1,ML00008517,,7,[7*]C(=O)OC,*C(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:09.533293
1799,validation_extract,ML00008517_frag_2,ML00008517,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.533455
1800,validation_extract,ML00008517_frag_3,ML00008517,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.533610
1801,validation_extract,ML00008301_frag_0,ML00008301,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.567563
1802,validation_extract,ML00008301_frag_1,ML00008301,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.567769
1803,validation_extract,ML00008301_frag_2,ML00008301,,12,[12*][S+]([O-])CC(N)C(=O)O,*[S+]([O-])CC(N)C(=O)O,True,1,True,SINGLE,2026-03-19 06:55:09.568009
1804,validation_extract,ML00007116_frag_0,ML00007116,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.599047
1805,validation_extract,ML00007116_frag_1,ML00007116,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.599246
1806,validation_extract,ML00007116_frag_2,ML00007116,,12,[12*]Sc1ccc(Br)cc1,*Sc1ccc(Br)cc1,True,1,True,SINGLE,2026-03-19 06:55:09.599498
1807,validation_extract,ML00003352_frag_0,ML00003352,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:09.629872
1808,validation_extract,ML00003352_frag_1,ML00003352,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:09.630339
1809,validation_extract,ML00003352_frag_2,ML00003352,,13,[13*]=CCO,*=CCO,True,1,True,DOUBLE,2026-03-19 06:55:09.630605
1810,validation_extract,ML00006966_frag_0,ML00006966,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:09.672192
1811,validation_extract,ML00007014_frag_0,ML00007014,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.694820
1812,validation_extract,ML00007014_frag_1,ML00007014,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.695034
1813,validation_extract,ML00007014_frag_2,ML00007014,,12,[12*]Sc1ccc(N)cc1,*Sc1ccc(N)cc1,True,1,True,SINGLE,2026-03-19 06:55:09.695324
1814,validation_extract,ML00008142_frag_0,ML00008142,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.724528
1815,validation_extract,ML00008142_frag_1,ML00008142,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.724725
1816,validation_extract,ML00008400_frag_0,ML00008400,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.789554
1817,validation_extract,ML00008400_frag_1,ML00008400,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:09.789811
1818,validation_extract,ML00006701_frag_0,ML00006701,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.826419
1819,validation_extract,ML00006701_frag_1,ML00006701,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.826662
1820,validation_extract,ML00006701_frag_2,ML00006701,,12,[12*][S+]([O-])c1ccc(OC)cc1,*[S+]([O-])c1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:55:09.826981
1821,validation_extract,ML00008226_frag_0,ML00008226,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.888419
1822,validation_extract,ML00008226_frag_1,ML00008226,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.888592
1823,validation_extract,ML00007069_frag_0,ML00007069,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:09.948908
1824,validation_extract,ML00007069_frag_1,ML00007069,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:09.949166
1825,validation_extract,ML00007601_frag_0,ML00007601,,3,[3*]CCc1cccc2ccccc12,*CCc1cccc2ccccc12,True,1,True,SINGLE,2026-03-19 06:55:10.048548
1826,validation_extract,ML00007601_frag_1,ML00007601,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.048773
1827,validation_extract,ML00007122_frag_0,ML00007122,,3,[3*]C(=O)C[C@H](O)CC(C)=O,*C(=O)C[C@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:10.082860
1828,validation_extract,ML00000645_frag_0,ML00000645,CHEMBL1572153,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.135663
1829,validation_extract,ML00000645_frag_1,ML00000645,CHEMBL1572153,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.135887
1830,validation_extract,ML00009492_frag_0,ML00009492,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:10.174446
1831,validation_extract,ML00009492_frag_1,ML00009492,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:10.174879
1832,validation_extract,ML00009492_frag_2,ML00009492,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:10.175108
1833,validation_extract,ML00007036_frag_0,ML00007036,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.209225
1834,validation_extract,ML00007036_frag_1,ML00007036,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.209422
1835,validation_extract,ML00007036_frag_2,ML00007036,,12,[12*][S+]([O-])c1cccc(N)c1,*[S+]([O-])c1cccc(N)c1,True,1,True,SINGLE,2026-03-19 06:55:10.209792
1836,validation_extract,ML00000157_frag_0,ML00000157,CHEMBL2373603,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.242503
1837,validation_extract,ML00000157_frag_1,ML00000157,CHEMBL2373603,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.242796
1838,validation_extract,ML00007010_frag_0,ML00007010,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.271291
1839,validation_extract,ML00007010_frag_1,ML00007010,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.271528
1840,validation_extract,ML00007010_frag_2,ML00007010,,12,[12*]Sc1ccc(O)cc1,*Sc1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:55:10.271912
1841,validation_extract,ML00006631_frag_0,ML00006631,,3,[3*]CCc1ccc(C(F)(F)F)cc1,*CCc1ccc(C(F)(F)F)cc1,True,1,True,SINGLE,2026-03-19 06:55:10.343762
1842,validation_extract,ML00006631_frag_1,ML00006631,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.344008
1843,validation_extract,ML00008295_frag_0,ML00008295,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.380351
1844,validation_extract,ML00008295_frag_1,ML00008295,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.380583
1845,validation_extract,ML00008295_frag_2,ML00008295,,12,[12*]SCC(=O)OC,*SCC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:10.380804
1846,validation_extract,ML00006769_frag_0,ML00006769,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.414380
1847,validation_extract,ML00006769_frag_1,ML00006769,,4,[4*]Cc1ccccc1,*Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:10.414785
1848,validation_extract,ML00006769_frag_2,ML00006769,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.415093
1849,validation_extract,ML00006769_frag_3,ML00006769,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.415277
1850,validation_extract,ML00003602_frag_0,ML00003602,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:10.461222
1851,validation_extract,ML00003602_frag_1,ML00003602,,11,[11*]c1cc(CO)cc(NCC)c1,*c1cc(CO)cc(NCC)c1,True,1,True,SINGLE,2026-03-19 06:55:10.461649
1852,validation_extract,ML00003602_frag_2,ML00003602,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:10.461885
1853,validation_extract,ML00008296_frag_0,ML00008296,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.495860
1854,validation_extract,ML00008296_frag_1,ML00008296,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.496091
1855,validation_extract,ML00008296_frag_2,ML00008296,,12,[12*][S+]([O-])CC(=O)OC,*[S+]([O-])CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:10.496340
1856,validation_extract,ML00008144_frag_0,ML00008144,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.577352
1857,validation_extract,ML00008144_frag_1,ML00008144,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.577627
1858,validation_extract,ML00006817_frag_0,ML00006817,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.616381
1859,validation_extract,ML00006817_frag_1,ML00006817,,11,[11*]OC(=O)CCC(=O)O,*OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:10.616718
1860,validation_extract,ML00006683_frag_0,ML00006683,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.665238
1861,validation_extract,ML00006683_frag_1,ML00006683,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.665462
1862,validation_extract,ML00006683_frag_2,ML00006683,,12,[12*][Se]CCP(=O)(OCC)OCC,*[Se]CCP(=O)(OCC)OCC,True,1,True,SINGLE,2026-03-19 06:55:10.665746
1863,validation_extract,ML00007006_frag_0,ML00007006,,3,[3*]C(=O)C[C@H](O)CC(C)=O,*C(=O)C[C@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:10.771455
1864,validation_extract,ML00008186_frag_0,ML00008186,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.806604
1865,validation_extract,ML00008186_frag_1,ML00008186,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.806804
1866,validation_extract,ML00000067_frag_0,ML00000067,CHEMBL2373625,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.902446
1867,validation_extract,ML00000067_frag_1,ML00000067,CHEMBL2373625,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.902851
1868,validation_extract,ML00007049_frag_0,ML00007049,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.945592
1869,validation_extract,ML00007049_frag_1,ML00007049,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.945877
1870,validation_extract,ML00008441_frag_0,ML00008441,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:10.987872
1871,validation_extract,ML00008441_frag_1,ML00008441,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:10.988095
1872,validation_extract,ML00006877_frag_0,ML00006877,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.013289
1873,validation_extract,ML00006877_frag_1,ML00006877,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.013541
1874,validation_extract,ML00008453_frag_0,ML00008453,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:11.039183
1875,validation_extract,ML00001790_frag_0,ML00001790,CHEMBL1077390,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.092329
1876,validation_extract,ML00001790_frag_1,ML00001790,CHEMBL1077390,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.092510
1877,validation_extract,ML00001790_frag_2,ML00001790,CHEMBL1077390,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.092663
1878,validation_extract,ML00009731_frag_0,ML00009731,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:11.196492
1879,validation_extract,ML00009731_frag_1,ML00009731,,11,[11*]c1cc(CO)cc(NCC)c1,*c1cc(CO)cc(NCC)c1,True,1,True,SINGLE,2026-03-19 06:55:11.196985
1880,validation_extract,ML00009731_frag_2,ML00009731,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:11.197244
1881,validation_extract,ML00008305_frag_0,ML00008305,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.228255
1882,validation_extract,ML00008305_frag_1,ML00008305,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.228470
1883,validation_extract,ML00008305_frag_2,ML00008305,,12,[12*][S+]([O-])C[C@@H](C)O,*[S+]([O-])C[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:11.228710
1884,validation_extract,ML00009735_frag_0,ML00009735,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:11.268598
1885,validation_extract,ML00009735_frag_1,ML00009735,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:11.269168
1886,validation_extract,ML00009735_frag_2,ML00009735,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:11.269421
1887,validation_extract,ML00008149_frag_0,ML00008149,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.325465
1888,validation_extract,ML00008149_frag_1,ML00008149,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.325660
1889,validation_extract,ML00008399_frag_0,ML00008399,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.372833
1890,validation_extract,ML00008399_frag_1,ML00008399,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:11.373089
1891,validation_extract,ML00008148_frag_0,ML00008148,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.405547
1892,validation_extract,ML00008148_frag_1,ML00008148,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.405737
1893,validation_extract,ML00004098_frag_0,ML00004098,,3,[3*]C1(O)CCCC2C1CCC(=O)C21CCCC1,*C1(O)CCCC2C1CCC(=O)C21CCCC1,True,1,True,SINGLE,2026-03-19 06:55:11.432069
1894,validation_extract,ML00004098_frag_1,ML00004098,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:11.432481
1895,validation_extract,ML00004098_frag_2,ML00004098,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:11.432722
1896,validation_extract,ML00007018_frag_0,ML00007018,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.464251
1897,validation_extract,ML00007018_frag_1,ML00007018,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.464464
1898,validation_extract,ML00007018_frag_2,ML00007018,,12,[12*][S+]([O-])c1ccc(N)cc1,*[S+]([O-])c1ccc(N)cc1,True,1,True,SINGLE,2026-03-19 06:55:11.464767
1899,validation_extract,ML00007779_frag_0,ML00007779,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:11.516624
1900,validation_extract,ML00007779_frag_1,ML00007779,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.516831
1901,validation_extract,ML00009493_frag_0,ML00009493,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:11.550359
1902,validation_extract,ML00009493_frag_1,ML00009493,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:11.550783
1903,validation_extract,ML00009493_frag_2,ML00009493,,13,[13*]=CCO,*=CCO,True,1,True,DOUBLE,2026-03-19 06:55:11.551025
1904,validation_extract,ML00008202_frag_0,ML00008202,,3,[3*]C(F)(F)F,*C(F)(F)F,True,1,True,SINGLE,2026-03-19 06:55:11.610740
1905,validation_extract,ML00008202_frag_1,ML00008202,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.610959
1906,validation_extract,ML00008413_frag_0,ML00008413,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:11.748586
1907,validation_extract,ML00007008_frag_0,ML00007008,,3,[3*]C(=O)C[C@H](O)CC(C)=O,*C(=O)C[C@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:11.817729
1908,validation_extract,ML00008754_frag_0,ML00008754,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.839908
1909,validation_extract,ML00008754_frag_1,ML00008754,,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.840072
1910,validation_extract,ML00008754_frag_2,ML00008754,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.840244
1911,validation_extract,ML00008754_frag_3,ML00008754,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.840393
1912,validation_extract,ML00003275_frag_0,ML00003275,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:11.891876
1913,validation_extract,ML00003275_frag_1,ML00003275,,11,[11*]c1cc(NCC(C)O)cc(C(O)CNC)c1,*c1cc(NCC(C)O)cc(C(O)CNC)c1,True,1,True,SINGLE,2026-03-19 06:55:11.892337
1914,validation_extract,ML00003275_frag_2,ML00003275,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:11.892572
1915,validation_extract,ML00008393_frag_0,ML00008393,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:11.923427
1916,validation_extract,ML00008393_frag_1,ML00008393,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.923626
1917,validation_extract,ML00008393_frag_2,ML00008393,,12,[12*]SCC(O)CO,*SCC(O)CO,True,1,True,SINGLE,2026-03-19 06:55:11.923843
1918,validation_extract,ML00008451_frag_0,ML00008451,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:11.952248
1919,validation_extract,ML00008454_frag_0,ML00008454,,3,[3*]C/C=C\C/C=C\CC,*C/C=C\C/C=C\CC,True,1,True,SINGLE,2026-03-19 06:55:11.973884
1920,validation_extract,ML00008454_frag_1,ML00008454,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.974057
1921,validation_extract,ML00008454_frag_2,ML00008454,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:11.974209
1922,validation_extract,ML00008187_frag_0,ML00008187,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.036741
1923,validation_extract,ML00008187_frag_1,ML00008187,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:12.036948
1924,validation_extract,ML00008146_frag_0,ML00008146,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.108132
1925,validation_extract,ML00008146_frag_1,ML00008146,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.108333
1926,validation_extract,ML00008108_frag_0,ML00008108,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.133805
1927,validation_extract,ML00007015_frag_0,ML00007015,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.156213
1928,validation_extract,ML00007015_frag_1,ML00007015,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.156405
1929,validation_extract,ML00007015_frag_2,ML00007015,,12,[12*]Sc1cccc(N)c1,*Sc1cccc(N)c1,True,1,True,SINGLE,2026-03-19 06:55:12.156677
1930,validation_extract,ML00008298_frag_0,ML00008298,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.217301
1931,validation_extract,ML00008298_frag_1,ML00008298,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.217528
1932,validation_extract,ML00008298_frag_2,ML00008298,,12,[12*]S(=O)(=O)CC(=O)OC,*S(=O)(=O)CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:12.217785
1933,validation_extract,ML00008141_frag_0,ML00008141,,3,[3*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:12.260691
1934,validation_extract,ML00008141_frag_1,ML00008141,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.260895
1935,validation_extract,ML00007115_frag_0,ML00007115,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.339463
1936,validation_extract,ML00007115_frag_1,ML00007115,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.339663
1937,validation_extract,ML00007115_frag_2,ML00007115,,12,[12*][S+]([O-])c1ccc(Br)cc1,*[S+]([O-])c1ccc(Br)cc1,True,1,True,SINGLE,2026-03-19 06:55:12.339977
1938,validation_extract,ML00003599_frag_0,ML00003599,,3,[3*]C1(O)CCC2CCC3CC(=O)CC2C31,*C1(O)CCC2CCC3CC(=O)CC2C31,True,1,True,SINGLE,2026-03-19 06:55:12.381248
1939,validation_extract,ML00003599_frag_1,ML00003599,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:12.381613
1940,validation_extract,ML00003599_frag_2,ML00003599,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:12.381824
1941,validation_extract,ML00009733_frag_0,ML00009733,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:12.413650
1942,validation_extract,ML00009733_frag_1,ML00009733,,11,[11*]c1cc(O)cc(CO)c1,*c1cc(O)cc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:12.414076
1943,validation_extract,ML00009733_frag_2,ML00009733,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:12.414297
1944,validation_extract,ML00008401_frag_0,ML00008401,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.474560
1945,validation_extract,ML00008401_frag_1,ML00008401,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.474791
1946,validation_extract,ML00007423_frag_0,ML00007423,,3,[3*]CCc1ccc2cccnc2c1,*CCc1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:55:12.514455
1947,validation_extract,ML00007423_frag_1,ML00007423,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.514671
1948,validation_extract,ML00007114_frag_0,ML00007114,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.541315
1949,validation_extract,ML00007114_frag_1,ML00007114,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.541517
1950,validation_extract,ML00007114_frag_2,ML00007114,,12,[12*][Se]c1ccc(Cl)cc1,*[Se]c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:55:12.541785
1951,validation_extract,ML00006816_frag_0,ML00006816,,3,[3*]CCOCc1ccccc1,*CCOCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:12.570967
1952,validation_extract,ML00006816_frag_1,ML00006816,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.571172
1953,validation_extract,ML00006950_frag_0,ML00006950,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:12.596520
1954,validation_extract,ML00008036_frag_0,ML00008036,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.624143
1955,validation_extract,ML00008036_frag_1,ML00008036,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.624309
1956,validation_extract,ML00008036_frag_2,ML00008036,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.624463
1957,validation_extract,ML00003598_frag_0,ML00003598,,3,[3*]C1(O)CCC2C=CC3CC(=O)CC2C31,*C1(O)CCC2C=CC3CC(=O)CC2C31,True,1,True,SINGLE,2026-03-19 06:55:12.654556
1958,validation_extract,ML00003598_frag_1,ML00003598,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:12.654945
1959,validation_extract,ML00003598_frag_2,ML00003598,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:12.655178
1960,validation_extract,ML00008225_frag_0,ML00008225,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.707208
1961,validation_extract,ML00008225_frag_1,ML00008225,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.707394
1962,validation_extract,ML00007109_frag_0,ML00007109,,3,[3*]C(=O)C[C@@H](O)CC(C)=O,*C(=O)C[C@@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:12.732579
1963,validation_extract,ML00010277_frag_0,ML00010277,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.786687
1964,validation_extract,ML00010277_frag_1,ML00010277,,11,[11*]OC(=O)CCCC(=O)OC,*OC(=O)CCCC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:12.787080
1965,validation_extract,ML00003601_frag_0,ML00003601,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:12.837999
1966,validation_extract,ML00003601_frag_1,ML00003601,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:12.838399
1967,validation_extract,ML00003601_frag_2,ML00003601,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:12.838620
1968,validation_extract,ML00001833_frag_0,ML00001833,CHEMBL2373671,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:12.911759
1969,validation_extract,ML00001833_frag_1,ML00001833,CHEMBL2373671,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.911968
1970,validation_extract,ML00008806_frag_0,ML00008806,,3,[3*]CCOC,*CCOC,True,1,True,SINGLE,2026-03-19 06:55:12.957012
1971,validation_extract,ML00008806_frag_1,ML00008806,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.957213
1972,validation_extract,ML00007798_frag_0,ML00007798,,3,[3*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:12.995940
1973,validation_extract,ML00007798_frag_1,ML00007798,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:12.996157
1974,validation_extract,ML00008782_frag_0,ML00008782,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.029572
1975,validation_extract,ML00008782_frag_1,ML00008782,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.029804
1976,validation_extract,ML00008782_frag_2,ML00008782,,12,[12*]SCCO,*SCCO,True,1,True,SINGLE,2026-03-19 06:55:13.030030
1977,validation_extract,ML00008239_frag_0,ML00008239,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.065749
1978,validation_extract,ML00008239_frag_1,ML00008239,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.065953
1979,validation_extract,ML00003276_frag_0,ML00003276,,3,[3*]C(O)(CCC)C1CCC(=O)CC1,*C(O)(CCC)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:13.098785
1980,validation_extract,ML00003276_frag_1,ML00003276,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:13.099218
1981,validation_extract,ML00003276_frag_2,ML00003276,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:13.099442
1982,validation_extract,ML00009144_frag_0,ML00009144,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:13.159421
1983,validation_extract,ML00009144_frag_1,ML00009144,,11,[11*]c1cc(O)cc(CO)c1,*c1cc(O)cc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:13.159802
1984,validation_extract,ML00009144_frag_2,ML00009144,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:13.160036
1985,validation_extract,ML00007050_frag_0,ML00007050,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.190233
1986,validation_extract,ML00007050_frag_1,ML00007050,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.190493
1987,validation_extract,ML00006698_frag_0,ML00006698,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.234911
1988,validation_extract,ML00006698_frag_1,ML00006698,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.235116
1989,validation_extract,ML00006698_frag_2,ML00006698,,12,[12*][Se]Cc1ccccc1,*[Se]Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:13.235392
1990,validation_extract,ML00006861_frag_0,ML00006861,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.265523
1991,validation_extract,ML00006861_frag_1,ML00006861,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.265766
1992,validation_extract,ML00006861_frag_2,ML00006861,,12,[12*][S+]([O-])Cc1ccc(OC)cc1,*[S+]([O-])Cc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:55:13.266102
1993,validation_extract,ML00007781_frag_0,ML00007781,,3,[3*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:55:13.306244
1994,validation_extract,ML00007781_frag_1,ML00007781,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.306441
1995,validation_extract,ML00008412_frag_0,ML00008412,,3,[3*]C/C=C\CC,*C/C=C\CC,True,1,True,SINGLE,2026-03-19 06:55:13.364001
1996,validation_extract,ML00008752_frag_0,ML00008752,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.396910
1997,validation_extract,ML00008752_frag_1,ML00008752,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.397138
1998,validation_extract,ML00008752_frag_2,ML00008752,,12,[12*]SCCN,*SCCN,True,1,True,SINGLE,2026-03-19 06:55:13.397347
1999,validation_extract,ML00002482_frag_0,ML00002482,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:13.457114
2000,validation_extract,ML00002482_frag_1,ML00002482,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:13.457551
2001,validation_extract,ML00002482_frag_2,ML00002482,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:13.457879
2002,validation_extract,ML00004085_frag_0,ML00004085,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:13.502284
2003,validation_extract,ML00004085_frag_1,ML00004085,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:13.503131
2004,validation_extract,ML00004085_frag_2,ML00004085,,13,[13*]=CCCC(C)C,*=CCCC(C)C,True,1,True,DOUBLE,2026-03-19 06:55:13.504143
2005,validation_extract,ML00007836_frag_0,ML00007836,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.646346
2006,validation_extract,ML00007836_frag_1,ML00007836,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.646547
2007,validation_extract,ML00007836_frag_2,ML00007836,,12,[12*][Se]C,*[Se]C,True,1,True,SINGLE,2026-03-19 06:55:13.646720
2008,validation_extract,ML00008024_frag_0,ML00008024,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:13.679571
2009,validation_extract,ML00000084_frag_0,ML00000084,CHEMBL2373582,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.725433
2010,validation_extract,ML00000084_frag_1,ML00000084,CHEMBL2373582,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.725687
2011,validation_extract,ML00008743_frag_0,ML00008743,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.806464
2012,validation_extract,ML00008743_frag_1,ML00008743,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.806695
2013,validation_extract,ML00008743_frag_2,ML00008743,,12,[12*][S+]([O-])CCN,*[S+]([O-])CCN,True,1,True,SINGLE,2026-03-19 06:55:13.806998
2014,validation_extract,ML00001058_frag_0,ML00001058,CHEMBL1734306,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.850261
2015,validation_extract,ML00001058_frag_1,ML00001058,CHEMBL1734306,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.850502
2016,validation_extract,ML00007666_frag_0,ML00007666,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.938749
2017,validation_extract,ML00007666_frag_1,ML00007666,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.939132
2018,validation_extract,ML00007666_frag_2,ML00007666,,12,[12*]SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,*SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:13.939529
2019,validation_extract,ML00008124_frag_0,ML00008124,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:13.979877
2020,validation_extract,ML00008124_frag_1,ML00008124,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.980087
2021,validation_extract,ML00008124_frag_2,ML00008124,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.980250
2022,validation_extract,ML00008124_frag_3,ML00008124,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:13.980400
2023,validation_extract,ML00003944_frag_0,ML00003944,,3,[3*]C1(O)CCC2C=CC3CC(=O)CC2C31,*C1(O)CCC2C=CC3CC(=O)CC2C31,True,1,True,SINGLE,2026-03-19 06:55:14.092256
2024,validation_extract,ML00003944_frag_1,ML00003944,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:14.092718
2025,validation_extract,ML00003944_frag_2,ML00003944,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:14.093057
2026,validation_extract,ML00008552_frag_0,ML00008552,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.135156
2027,validation_extract,ML00008552_frag_1,ML00008552,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.135399
2028,validation_extract,ML00007697_frag_0,ML00007697,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:14.162914
2029,validation_extract,ML00001822_frag_0,ML00001822,CHEMBL184615,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:14.211796
2030,validation_extract,ML00006955_frag_0,ML00006955,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.244750
2031,validation_extract,ML00006955_frag_1,ML00006955,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.244970
2032,validation_extract,ML00006955_frag_2,ML00006955,,12,[12*]SCCC(=O)OC,*SCCC(=O)OC,True,1,True,SINGLE,2026-03-19 06:55:14.245220
2033,validation_extract,ML00006667_frag_0,ML00006667,,3,[3*]CCc1ccccc1,*CCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:14.276360
2034,validation_extract,ML00006667_frag_1,ML00006667,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.276572
2035,validation_extract,ML00008304_frag_0,ML00008304,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.312191
2036,validation_extract,ML00008304_frag_1,ML00008304,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.312417
2037,validation_extract,ML00008304_frag_2,ML00008304,,12,[12*]SCCCO,*SCCCO,True,1,True,SINGLE,2026-03-19 06:55:14.312620
2038,validation_extract,ML00004091_frag_0,ML00004091,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:14.371763
2039,validation_extract,ML00004091_frag_1,ML00004091,,11,[11*]c1cc(CO)cc(NCC(C)O)c1,*c1cc(CO)cc(NCC(C)O)c1,True,1,True,SINGLE,2026-03-19 06:55:14.372316
2040,validation_extract,ML00004091_frag_2,ML00004091,,13,[13*]=CCCNCC,*=CCCNCC,True,1,True,DOUBLE,2026-03-19 06:55:14.372593
2041,validation_extract,ML00008037_frag_0,ML00008037,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.413596
2042,validation_extract,ML00008037_frag_1,ML00008037,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.413776
2043,validation_extract,ML00008037_frag_2,ML00008037,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.413932
2044,validation_extract,ML00002852_frag_0,ML00002852,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:14.452384
2045,validation_extract,ML00002852_frag_1,ML00002852,,11,[11*]c1cc(CO)cc(NCC(O)C2CCCCC2)c1,*c1cc(CO)cc(NCC(O)C2CCCCC2)c1,True,1,True,SINGLE,2026-03-19 06:55:14.454072
2046,validation_extract,ML00002852_frag_2,ML00002852,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:14.454440
2047,validation_extract,ML00009721_frag_0,ML00009721,,3,[3*]C(O)(CCC)C1CCC(=O)CC1,*C(O)(CCC)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:14.488784
2048,validation_extract,ML00009721_frag_1,ML00009721,,11,[11*]c1cccc(CO)c1,*c1cccc(CO)c1,True,1,True,SINGLE,2026-03-19 06:55:14.489144
2049,validation_extract,ML00009721_frag_2,ML00009721,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:14.489363
2050,validation_extract,ML00000021_frag_0,ML00000021,CHEMBL1559663,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.527611
2051,validation_extract,ML00000021_frag_1,ML00000021,CHEMBL1559663,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.527821
2052,validation_extract,ML00008781_frag_0,ML00008781,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.603188
2053,validation_extract,ML00008781_frag_1,ML00008781,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.604022
2054,validation_extract,ML00008781_frag_2,ML00008781,,12,[12*][S+]([O-])CCO,*[S+]([O-])CCO,True,1,True,SINGLE,2026-03-19 06:55:14.604335
2055,validation_extract,ML00008150_frag_0,ML00008150,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.636801
2056,validation_extract,ML00008150_frag_1,ML00008150,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.637083
2057,validation_extract,ML00008303_frag_0,ML00008303,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.665809
2058,validation_extract,ML00008303_frag_1,ML00008303,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.666018
2059,validation_extract,ML00008303_frag_2,ML00008303,,12,[12*]SCC(C)O,*SCC(C)O,True,1,True,SINGLE,2026-03-19 06:55:14.666225
2060,validation_extract,ML00007047_frag_0,ML00007047,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:14.753010
2061,validation_extract,ML00007799_frag_0,ML00007799,,3,[3*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:14.792124
2062,validation_extract,ML00007799_frag_1,ML00007799,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.792330
2063,validation_extract,ML00006770_frag_0,ML00006770,,3,[3*]CCc1ccc(NC(C)=O)cc1,*CCc1ccc(NC(C)=O)cc1,True,1,True,SINGLE,2026-03-19 06:55:14.819288
2064,validation_extract,ML00006770_frag_1,ML00006770,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.819705
2065,validation_extract,ML00008507_frag_0,ML00008507,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:14.866323
2066,validation_extract,ML00008507_frag_1,ML00008507,,4,[4*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:14.866543
2067,validation_extract,ML00008507_frag_2,ML00008507,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.866722
2068,validation_extract,ML00008507_frag_3,ML00008507,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:14.866885
2069,validation_extract,ML00008416_frag_0,ML00008416,,3,[3*][C@@H]1C[C@H]1CC,*[C@@H]1C[C@H]1CC,True,1,True,SINGLE,2026-03-19 06:55:14.951375
2070,validation_extract,ML00008415_frag_0,ML00008415,,3,[3*][C@H]1C[C@@H]1CC,*[C@H]1C[C@@H]1CC,True,1,True,SINGLE,2026-03-19 06:55:14.990080
2071,validation_extract,ML00006668_frag_0,ML00006668,,3,[3*]CCc1ccccc1,*CCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:15.023753
2072,validation_extract,ML00007037_frag_0,ML00007037,,3,[3*]C/C=C\CC,*C/C=C\CC,True,1,True,SINGLE,2026-03-19 06:55:15.057907
2073,validation_extract,ML00008327_frag_0,ML00008327,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.085105
2074,validation_extract,ML00008327_frag_1,ML00008327,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.085304
2075,validation_extract,ML00008327_frag_2,ML00008327,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.085473
2076,validation_extract,ML00008327_frag_3,ML00008327,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.085629
2077,validation_extract,ML00004090_frag_0,ML00004090,,3,[3*]C(C)(O)C1CCC(=O)CC1,*C(C)(O)C1CCC(=O)CC1,True,1,True,SINGLE,2026-03-19 06:55:15.125675
2078,validation_extract,ML00004090_frag_1,ML00004090,,11,[11*]c1cc(CO)cc(NCC(C)(O)CCOC)c1,*c1cc(CO)cc(NCC(C)(O)CCOC)c1,True,1,True,SINGLE,2026-03-19 06:55:15.126188
2079,validation_extract,ML00004090_frag_2,ML00004090,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:15.126445
2080,validation_extract,ML00007796_frag_0,ML00007796,,3,[3*]C(C)=O,*C(C)=O,True,1,True,SINGLE,2026-03-19 06:55:15.180792
2081,validation_extract,ML00007796_frag_1,ML00007796,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.181014
2082,validation_extract,ML00007016_frag_0,ML00007016,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.227077
2083,validation_extract,ML00007016_frag_1,ML00007016,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.227312
2084,validation_extract,ML00007016_frag_2,ML00007016,,12,[12*]Sc1ccccc1N,*Sc1ccccc1N,True,1,True,SINGLE,2026-03-19 06:55:15.227613
2085,validation_extract,ML00007470_frag_0,ML00007470,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.285172
2086,validation_extract,ML00007470_frag_1,ML00007470,,11,[11*]OC(=O)CCCC(=O)O,*OC(=O)CCCC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:15.285505
2087,validation_extract,ML00002484_frag_0,ML00002484,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:15.312950
2088,validation_extract,ML00002484_frag_1,ML00002484,,11,[11*]c1cc(NCC(C)O)cc(C(O)CNC)c1,*c1cc(NCC(C)O)cc(C(O)CNC)c1,True,1,True,SINGLE,2026-03-19 06:55:15.313466
2089,validation_extract,ML00002484_frag_2,ML00002484,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:15.313720
2090,validation_extract,ML00008394_frag_0,ML00008394,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.368537
2091,validation_extract,ML00008394_frag_1,ML00008394,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.368749
2092,validation_extract,ML00008394_frag_2,ML00008394,,12,[12*][S+]([O-])CC(O)CO,*[S+]([O-])CC(O)CO,True,1,True,SINGLE,2026-03-19 06:55:15.368992
2093,validation_extract,ML00003595_frag_0,ML00003595,,3,[3*]C1(O)CCCC2CC(=O)CCC21,*C1(O)CCCC2CC(=O)CCC21,True,1,True,SINGLE,2026-03-19 06:55:15.398755
2094,validation_extract,ML00003595_frag_1,ML00003595,,11,[11*]c1cccc(C(O)CNC)c1,*c1cccc(C(O)CNC)c1,True,1,True,SINGLE,2026-03-19 06:55:15.399181
2095,validation_extract,ML00003595_frag_2,ML00003595,,13,[13*]=CC,*=CC,True,1,True,DOUBLE,2026-03-19 06:55:15.399403
2096,validation_extract,ML00002933_frag_0,ML00002933,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.453043
2097,validation_extract,ML00002933_frag_1,ML00002933,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.453448
2098,validation_extract,ML00002933_frag_2,ML00002933,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.453714
2099,validation_extract,ML00002933_frag_3,ML00002933,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.454008
2100,validation_extract,ML00002933_frag_4,ML00002933,,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.454209
2101,validation_extract,ML00002933_frag_5,ML00002933,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.454419
2102,validation_extract,ML00002933_frag_6,ML00002933,,10,[10*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:15.454742
2103,validation_extract,ML00002933_frag_7,ML00002933,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.454950
2104,validation_extract,ML00002933_frag_8,ML00002933,,12,[12*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:15.455267
2105,validation_extract,ML00002933_frag_9,ML00002933,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.455477
2106,validation_extract,ML00008221_frag_0,ML00008221,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.517836
2107,validation_extract,ML00008221_frag_1,ML00008221,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.518160
2108,validation_extract,ML00004335_frag_0,ML00004335,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.555444
2109,validation_extract,ML00004335_frag_1,ML00004335,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.555691
2110,validation_extract,ML00004335_frag_2,ML00004335,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.555927
2111,validation_extract,ML00004335_frag_3,ML00004335,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.556138
2112,validation_extract,ML00004335_frag_4,ML00004335,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.556334
2113,validation_extract,ML00004335_frag_5,ML00004335,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.556535
2114,validation_extract,ML00004335_frag_6,ML00004335,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:15.556744
2115,validation_extract,ML00004335_frag_7,ML00004335,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.557102
2116,validation_extract,ML00004335_frag_8,ML00004335,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.557308
2117,validation_extract,ML00004335_frag_9,ML00004335,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.557504
2118,validation_extract,ML00004335_frag_10,ML00004335,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.557695
2119,validation_extract,ML00004141_frag_0,ML00004141,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.615883
2120,validation_extract,ML00004141_frag_1,ML00004141,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.616146
2121,validation_extract,ML00004141_frag_2,ML00004141,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.616384
2122,validation_extract,ML00004141_frag_3,ML00004141,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.616602
2123,validation_extract,ML00004141_frag_4,ML00004141,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.616816
2124,validation_extract,ML00004141_frag_5,ML00004141,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.617026
2125,validation_extract,ML00004141_frag_6,ML00004141,,10,[10*]OCC#Cc1cc(-c2ncccn2)no1,*OCC#Cc1cc(-c2ncccn2)no1,True,1,True,SINGLE,2026-03-19 06:55:15.617439
2126,validation_extract,ML00004141_frag_7,ML00004141,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.617813
2127,validation_extract,ML00004141_frag_8,ML00004141,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.618029
2128,validation_extract,ML00004141_frag_9,ML00004141,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.618248
2129,validation_extract,ML00004141_frag_10,ML00004141,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.618459
2130,validation_extract,ML00004141_frag_11,ML00004141,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:15.618664
2131,validation_extract,ML00002171_frag_0,ML00002171,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.680612
2132,validation_extract,ML00002171_frag_1,ML00002171,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.680909
2133,validation_extract,ML00002171_frag_2,ML00002171,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.681202
2134,validation_extract,ML00002171_frag_3,ML00002171,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.681476
2135,validation_extract,ML00002171_frag_4,ML00002171,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:15.681766
2136,validation_extract,ML00002171_frag_5,ML00002171,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.682153
2137,validation_extract,ML00002171_frag_6,ML00002171,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.682427
2138,validation_extract,ML00002171_frag_7,ML00002171,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.682876
2139,validation_extract,ML00002171_frag_8,ML00002171,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.683105
2140,validation_extract,ML00002171_frag_9,ML00002171,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.683331
2141,validation_extract,ML00002171_frag_10,ML00002171,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.683549
2142,validation_extract,ML00003614_frag_0,ML00003614,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.756039
2143,validation_extract,ML00003614_frag_1,ML00003614,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.756298
2144,validation_extract,ML00003614_frag_2,ML00003614,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.756526
2145,validation_extract,ML00003614_frag_3,ML00003614,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.756743
2146,validation_extract,ML00003614_frag_4,ML00003614,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.757069
2147,validation_extract,ML00003614_frag_5,ML00003614,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:55:15.757289
2148,validation_extract,ML00003614_frag_6,ML00003614,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.757517
2149,validation_extract,ML00003614_frag_7,ML00003614,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.757723
2150,validation_extract,ML00003614_frag_8,ML00003614,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.757918
2151,validation_extract,ML00003614_frag_9,ML00003614,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.758298
2152,validation_extract,ML00003614_frag_10,ML00003614,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.758507
2153,validation_extract,ML00003614_frag_11,ML00003614,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:15.758924
2154,validation_extract,ML00003614_frag_12,ML00003614,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.759143
2155,validation_extract,ML00005496_frag_0,ML00005496,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.846077
2156,validation_extract,ML00005496_frag_1,ML00005496,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.846374
2157,validation_extract,ML00005496_frag_2,ML00005496,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.846620
2158,validation_extract,ML00005496_frag_3,ML00005496,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.846922
2159,validation_extract,ML00005496_frag_4,ML00005496,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.847155
2160,validation_extract,ML00005496_frag_5,ML00005496,,7,[7*]=NOCCSc1ccccc1,*=NOCCSc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:15.847605
2161,validation_extract,ML00005496_frag_6,ML00005496,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.847843
2162,validation_extract,ML00005496_frag_7,ML00005496,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.848074
2163,validation_extract,ML00005496_frag_8,ML00005496,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.848295
2164,validation_extract,ML00005496_frag_9,ML00005496,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.848702
2165,validation_extract,ML00005496_frag_10,ML00005496,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.848930
2166,validation_extract,ML00005496_frag_11,ML00005496,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:15.849310
2167,validation_extract,ML00005496_frag_12,ML00005496,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.849538
2168,validation_extract,ML00001213_frag_0,ML00001213,CHEMBL1256555,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.922756
2169,validation_extract,ML00001213_frag_1,ML00001213,CHEMBL1256555,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.922982
2170,validation_extract,ML00001213_frag_2,ML00001213,CHEMBL1256555,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.923200
2171,validation_extract,ML00001213_frag_3,ML00001213,CHEMBL1256555,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.923404
2172,validation_extract,ML00001213_frag_4,ML00001213,CHEMBL1256555,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.923605
2173,validation_extract,ML00001213_frag_5,ML00001213,CHEMBL1256555,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.923806
2174,validation_extract,ML00001213_frag_6,ML00001213,CHEMBL1256555,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.924131
2175,validation_extract,ML00001213_frag_7,ML00001213,CHEMBL1256555,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.924358
2176,validation_extract,ML00001213_frag_8,ML00001213,CHEMBL1256555,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.924789
2177,validation_extract,ML00001213_frag_9,ML00001213,CHEMBL1256555,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.925012
2178,validation_extract,ML00001213_frag_10,ML00001213,CHEMBL1256555,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:15.925383
2179,validation_extract,ML00001213_frag_11,ML00001213,CHEMBL1256555,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.925590
2180,validation_extract,ML00004741_frag_0,ML00004741,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:15.992937
2181,validation_extract,ML00004741_frag_1,ML00004741,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.993258
2182,validation_extract,ML00004741_frag_2,ML00004741,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.993529
2183,validation_extract,ML00004741_frag_3,ML00004741,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:15.993789
2184,validation_extract,ML00004741_frag_4,ML00004741,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.994145
2185,validation_extract,ML00004741_frag_5,ML00004741,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:15.994417
2186,validation_extract,ML00004741_frag_6,ML00004741,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.994665
2187,validation_extract,ML00004741_frag_7,ML00004741,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.994897
2188,validation_extract,ML00004741_frag_8,ML00004741,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:15.995157
2189,validation_extract,ML00004741_frag_9,ML00004741,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:15.995593
2190,validation_extract,ML00004741_frag_10,ML00004741,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.995878
2191,validation_extract,ML00004741_frag_11,ML00004741,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:15.996442
2192,validation_extract,ML00004741_frag_12,ML00004741,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:15.996704
2193,validation_extract,ML00002759_frag_0,ML00002759,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.068172
2194,validation_extract,ML00002759_frag_1,ML00002759,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.068467
2195,validation_extract,ML00002759_frag_2,ML00002759,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.068748
2196,validation_extract,ML00002759_frag_3,ML00002759,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.069080
2197,validation_extract,ML00002759_frag_4,ML00002759,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.069583
2198,validation_extract,ML00002759_frag_5,ML00002759,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.071052
2199,validation_extract,ML00002759_frag_6,ML00002759,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:16.071403
2200,validation_extract,ML00002759_frag_7,ML00002759,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.071927
2201,validation_extract,ML00002759_frag_8,ML00002759,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.072206
2202,validation_extract,ML00002759_frag_9,ML00002759,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.072439
2203,validation_extract,ML00002759_frag_10,ML00002759,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.072681
2204,validation_extract,ML00005750_frag_0,ML00005750,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.137196
2205,validation_extract,ML00005750_frag_1,ML00005750,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.137433
2206,validation_extract,ML00005750_frag_2,ML00005750,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.137661
2207,validation_extract,ML00005750_frag_3,ML00005750,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.137971
2208,validation_extract,ML00005750_frag_4,ML00005750,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.138220
2209,validation_extract,ML00005750_frag_5,ML00005750,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:16.138631
2210,validation_extract,ML00005750_frag_6,ML00005750,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.138945
2211,validation_extract,ML00005750_frag_7,ML00005750,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.139229
2212,validation_extract,ML00005750_frag_8,ML00005750,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.139466
2213,validation_extract,ML00005750_frag_9,ML00005750,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.139926
2214,validation_extract,ML00005750_frag_10,ML00005750,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.140159
2215,validation_extract,ML00005750_frag_11,ML00005750,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:16.140507
2216,validation_extract,ML00005750_frag_12,ML00005750,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.140744
2217,validation_extract,ML00002372_frag_0,ML00002372,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.212737
2218,validation_extract,ML00002372_frag_1,ML00002372,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.213061
2219,validation_extract,ML00002372_frag_2,ML00002372,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.213297
2220,validation_extract,ML00002372_frag_3,ML00002372,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.213535
2221,validation_extract,ML00002372_frag_4,ML00002372,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.213765
2222,validation_extract,ML00002372_frag_5,ML00002372,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:16.214006
2223,validation_extract,ML00002372_frag_6,ML00002372,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.214591
2224,validation_extract,ML00002372_frag_7,ML00002372,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.215045
2225,validation_extract,ML00002372_frag_8,ML00002372,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.215287
2226,validation_extract,ML00002372_frag_9,ML00002372,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.215520
2227,validation_extract,ML00002073_frag_0,ML00002073,CHEMBL1078360,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.274409
2228,validation_extract,ML00002073_frag_1,ML00002073,CHEMBL1078360,4,[4*]OCc1ccc(OC)cc1,*OCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:55:16.274770
2229,validation_extract,ML00002073_frag_2,ML00002073,CHEMBL1078360,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.275079
2230,validation_extract,ML00002073_frag_3,ML00002073,CHEMBL1078360,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.275262
2231,validation_extract,ML00002073_frag_4,ML00002073,CHEMBL1078360,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.275441
2232,validation_extract,ML00003050_frag_0,ML00003050,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.318436
2233,validation_extract,ML00003050_frag_1,ML00003050,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.319096
2234,validation_extract,ML00003050_frag_2,ML00003050,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.319672
2235,validation_extract,ML00003050_frag_3,ML00003050,,5,[5*]OC(=O)CCC=C,*OC(=O)CCC=C,True,1,True,SINGLE,2026-03-19 06:55:16.320276
2236,validation_extract,ML00003050_frag_4,ML00003050,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.320510
2237,validation_extract,ML00003050_frag_5,ML00003050,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.320829
2238,validation_extract,ML00003050_frag_6,ML00003050,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.321101
2239,validation_extract,ML00003050_frag_7,ML00003050,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.321322
2240,validation_extract,ML00003050_frag_8,ML00003050,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.321538
2241,validation_extract,ML00003050_frag_9,ML00003050,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.322009
2242,validation_extract,ML00003050_frag_10,ML00003050,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.322256
2243,validation_extract,ML00003050_frag_11,ML00003050,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:16.322639
2244,validation_extract,ML00003050_frag_12,ML00003050,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.322872
2245,validation_extract,ML00001751_frag_0,ML00001751,CHEMBL1097413,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.394272
2246,validation_extract,ML00001751_frag_1,ML00001751,CHEMBL1097413,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.394507
2247,validation_extract,ML00001751_frag_2,ML00001751,CHEMBL1097413,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.394810
2248,validation_extract,ML00001751_frag_3,ML00001751,CHEMBL1097413,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.395058
2249,validation_extract,ML00001751_frag_4,ML00001751,CHEMBL1097413,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.395243
2250,validation_extract,ML00002884_frag_0,ML00002884,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.440397
2251,validation_extract,ML00002884_frag_1,ML00002884,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.440659
2252,validation_extract,ML00002884_frag_2,ML00002884,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.441003
2253,validation_extract,ML00002884_frag_3,ML00002884,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.441264
2254,validation_extract,ML00002884_frag_4,ML00002884,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.441476
2255,validation_extract,ML00002884_frag_5,ML00002884,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.441725
2256,validation_extract,ML00002884_frag_6,ML00002884,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:16.442324
2257,validation_extract,ML00002884_frag_7,ML00002884,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.442730
2258,validation_extract,ML00002884_frag_8,ML00002884,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.443006
2259,validation_extract,ML00002884_frag_9,ML00002884,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.443242
2260,validation_extract,ML00002884_frag_10,ML00002884,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.443460
2261,validation_extract,ML00003258_frag_0,ML00003258,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.510579
2262,validation_extract,ML00003258_frag_1,ML00003258,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.510954
2263,validation_extract,ML00003258_frag_2,ML00003258,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.511201
2264,validation_extract,ML00003258_frag_3,ML00003258,,7,[7*]=NOCC#Cc1ccccn1,*=NOCC#Cc1ccccn1,True,1,True,DOUBLE,2026-03-19 06:55:16.511556
2265,validation_extract,ML00003258_frag_4,ML00003258,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.511780
2266,validation_extract,ML00003258_frag_5,ML00003258,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.512002
2267,validation_extract,ML00003258_frag_6,ML00003258,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:16.512225
2268,validation_extract,ML00003258_frag_7,ML00003258,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.512619
2269,validation_extract,ML00003258_frag_8,ML00003258,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.512854
2270,validation_extract,ML00003258_frag_9,ML00003258,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.513061
2271,validation_extract,ML00003258_frag_10,ML00003258,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.513266
2272,validation_extract,ML00009368_frag_0,ML00009368,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.577078
2273,validation_extract,ML00009368_frag_1,ML00009368,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.577309
2274,validation_extract,ML00009368_frag_2,ML00009368,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.577524
2275,validation_extract,ML00009368_frag_3,ML00009368,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.577719
2276,validation_extract,ML00009368_frag_4,ML00009368,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.577919
2277,validation_extract,ML00009368_frag_5,ML00009368,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.578114
2278,validation_extract,ML00009368_frag_6,ML00009368,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.578309
2279,validation_extract,ML00009368_frag_7,ML00009368,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.578500
2280,validation_extract,ML00009368_frag_8,ML00009368,,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.578895
2281,validation_extract,ML00009368_frag_9,ML00009368,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.579096
2282,validation_extract,ML00009368_frag_10,ML00009368,,13,[13*]O[C@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:16.579456
2283,validation_extract,ML00001243_frag_0,ML00001243,CHEMBL1256546,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.643470
2284,validation_extract,ML00001243_frag_1,ML00001243,CHEMBL1256546,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.643707
2285,validation_extract,ML00001243_frag_2,ML00001243,CHEMBL1256546,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.643920
2286,validation_extract,ML00001243_frag_3,ML00001243,CHEMBL1256546,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.644124
2287,validation_extract,ML00001243_frag_4,ML00001243,CHEMBL1256546,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.644324
2288,validation_extract,ML00001243_frag_5,ML00001243,CHEMBL1256546,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.644523
2289,validation_extract,ML00001243_frag_6,ML00001243,CHEMBL1256546,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.644718
2290,validation_extract,ML00001243_frag_7,ML00001243,CHEMBL1256546,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.644917
2291,validation_extract,ML00001243_frag_8,ML00001243,CHEMBL1256546,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.645111
2292,validation_extract,ML00001243_frag_9,ML00001243,CHEMBL1256546,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.645520
2293,validation_extract,ML00001243_frag_10,ML00001243,CHEMBL1256546,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.645727
2294,validation_extract,ML00001243_frag_11,ML00001243,CHEMBL1256546,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:16.646087
2295,validation_extract,ML00001243_frag_12,ML00001243,CHEMBL1256546,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.646294
2296,validation_extract,ML00007923_frag_0,ML00007923,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.708612
2297,validation_extract,ML00007923_frag_1,ML00007923,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.708797
2298,validation_extract,ML00002687_frag_0,ML00002687,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.737466
2299,validation_extract,ML00002687_frag_1,ML00002687,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.737739
2300,validation_extract,ML00002687_frag_2,ML00002687,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.737984
2301,validation_extract,ML00002687_frag_3,ML00002687,,7,[7*]=NOC/C=C/c1cncc2ccccc12,*=NOC/C=C/c1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:55:16.738444
2302,validation_extract,ML00002687_frag_4,ML00002687,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.738689
2303,validation_extract,ML00002687_frag_5,ML00002687,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.738917
2304,validation_extract,ML00002687_frag_6,ML00002687,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:16.739157
2305,validation_extract,ML00002687_frag_7,ML00002687,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.739554
2306,validation_extract,ML00002687_frag_8,ML00002687,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.739771
2307,validation_extract,ML00002687_frag_9,ML00002687,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.739984
2308,validation_extract,ML00002687_frag_10,ML00002687,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.740196
2309,validation_extract,ML00005827_frag_0,ML00005827,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.800833
2310,validation_extract,ML00005827_frag_1,ML00005827,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.801113
2311,validation_extract,ML00005827_frag_2,ML00005827,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.801378
2312,validation_extract,ML00005827_frag_3,ML00005827,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.801604
2313,validation_extract,ML00005827_frag_4,ML00005827,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.801825
2314,validation_extract,ML00005827_frag_5,ML00005827,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.802083
2315,validation_extract,ML00005827_frag_6,ML00005827,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:16.802429
2316,validation_extract,ML00005827_frag_7,ML00005827,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.802906
2317,validation_extract,ML00005827_frag_8,ML00005827,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.803142
2318,validation_extract,ML00005827_frag_9,ML00005827,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.803368
2319,validation_extract,ML00005827_frag_10,ML00005827,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.803567
2320,validation_extract,ML00008345_frag_0,ML00008345,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.865310
2321,validation_extract,ML00008345_frag_1,ML00008345,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.865500
2322,validation_extract,ML00002376_frag_0,ML00002376,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:16.895895
2323,validation_extract,ML00002376_frag_1,ML00002376,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.896179
2324,validation_extract,ML00002376_frag_2,ML00002376,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.896404
2325,validation_extract,ML00002376_frag_3,ML00002376,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.896660
2326,validation_extract,ML00002376_frag_4,ML00002376,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:16.897013
2327,validation_extract,ML00002376_frag_5,ML00002376,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.897334
2328,validation_extract,ML00002376_frag_6,ML00002376,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.897630
2329,validation_extract,ML00002376_frag_7,ML00002376,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:16.898150
2330,validation_extract,ML00002376_frag_8,ML00002376,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.898404
2331,validation_extract,ML00002376_frag_9,ML00002376,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.898679
2332,validation_extract,ML00002376_frag_10,ML00002376,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.899086
2333,validation_extract,ML00001077_frag_0,ML00001077,CHEMBL1097699,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.984490
2334,validation_extract,ML00001077_frag_1,ML00001077,CHEMBL1097699,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:16.984712
2335,validation_extract,ML00001077_frag_2,ML00001077,CHEMBL1097699,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:16.984962
2336,validation_extract,ML00001077_frag_3,ML00001077,CHEMBL1097699,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.985262
2337,validation_extract,ML00001077_frag_4,ML00001077,CHEMBL1097699,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:16.985649
2338,validation_extract,ML00000233_frag_0,ML00000233,CHEMBL1214761,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.033385
2339,validation_extract,ML00000233_frag_1,ML00000233,CHEMBL1214761,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.033685
2340,validation_extract,ML00000233_frag_2,ML00000233,CHEMBL1214761,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.033952
2341,validation_extract,ML00000233_frag_3,ML00000233,CHEMBL1214761,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.034209
2342,validation_extract,ML00000233_frag_4,ML00000233,CHEMBL1214761,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.034450
2343,validation_extract,ML00000233_frag_5,ML00000233,CHEMBL1214761,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.034698
2344,validation_extract,ML00000233_frag_6,ML00000233,CHEMBL1214761,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.035916
2345,validation_extract,ML00000233_frag_7,ML00000233,CHEMBL1214761,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.036400
2346,validation_extract,ML00000233_frag_8,ML00000233,CHEMBL1214761,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.036818
2347,validation_extract,ML00000233_frag_9,ML00000233,CHEMBL1214761,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.037091
2348,validation_extract,ML00006237_frag_0,ML00006237,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.102756
2349,validation_extract,ML00006237_frag_1,ML00006237,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.103078
2350,validation_extract,ML00006237_frag_2,ML00006237,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.103320
2351,validation_extract,ML00006237_frag_3,ML00006237,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.103539
2352,validation_extract,ML00006237_frag_4,ML00006237,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.103772
2353,validation_extract,ML00006237_frag_5,ML00006237,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.103991
2354,validation_extract,ML00006237_frag_6,ML00006237,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.104218
2355,validation_extract,ML00006237_frag_7,ML00006237,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.104436
2356,validation_extract,ML00006237_frag_8,ML00006237,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.104666
2357,validation_extract,ML00006237_frag_9,ML00006237,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.105054
2358,validation_extract,ML00006237_frag_10,ML00006237,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.105283
2359,validation_extract,ML00006237_frag_11,ML00006237,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC2CCCCC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC2CCCCC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:17.105808
2360,validation_extract,ML00006237_frag_12,ML00006237,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.106041
2361,validation_extract,ML00006525_frag_0,ML00006525,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.172628
2362,validation_extract,ML00006525_frag_1,ML00006525,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.172903
2363,validation_extract,ML00006525_frag_2,ML00006525,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.173157
2364,validation_extract,ML00006525_frag_3,ML00006525,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.173392
2365,validation_extract,ML00006525_frag_4,ML00006525,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.173625
2366,validation_extract,ML00006525_frag_5,ML00006525,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.173856
2367,validation_extract,ML00006525_frag_6,ML00006525,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.174095
2368,validation_extract,ML00006525_frag_7,ML00006525,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.174501
2369,validation_extract,ML00006525_frag_8,ML00006525,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.174737
2370,validation_extract,ML00006525_frag_9,ML00006525,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:17.175269
2371,validation_extract,ML00006525_frag_10,ML00006525,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.175507
2372,validation_extract,ML00007136_frag_0,ML00007136,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.233472
2373,validation_extract,ML00007136_frag_1,ML00007136,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.233644
2374,validation_extract,ML00007136_frag_2,ML00007136,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.233803
2375,validation_extract,ML00007136_frag_3,ML00007136,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.233955
2376,validation_extract,ML00007136_frag_4,ML00007136,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.234109
2377,validation_extract,ML00007136_frag_5,ML00007136,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.234258
2378,validation_extract,ML00007136_frag_6,ML00007136,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.234406
2379,validation_extract,ML00007136_frag_7,ML00007136,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.234549
2380,validation_extract,ML00007136_frag_8,ML00007136,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.234694
2381,validation_extract,ML00007136_frag_9,ML00007136,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.234839
2382,validation_extract,ML00007136_frag_10,ML00007136,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.234987
2383,validation_extract,ML00007136_frag_11,ML00007136,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.235133
2384,validation_extract,ML00005953_frag_0,ML00005953,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.293696
2385,validation_extract,ML00005953_frag_1,ML00005953,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.293958
2386,validation_extract,ML00005953_frag_2,ML00005953,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.294203
2387,validation_extract,ML00005953_frag_3,ML00005953,,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:17.294566
2388,validation_extract,ML00005953_frag_4,ML00005953,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.294784
2389,validation_extract,ML00005953_frag_5,ML00005953,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.295000
2390,validation_extract,ML00005953_frag_6,ML00005953,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.295225
2391,validation_extract,ML00005953_frag_7,ML00005953,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.295603
2392,validation_extract,ML00005953_frag_8,ML00005953,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.295822
2393,validation_extract,ML00005953_frag_9,ML00005953,,13,[13*]OC/C=C/c1cncnc1,*OC/C=C/c1cncnc1,True,1,True,SINGLE,2026-03-19 06:55:17.296165
2394,validation_extract,ML00005953_frag_10,ML00005953,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.296382
2395,validation_extract,ML00001472_frag_0,ML00001472,CHEMBL418067,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.362622
2396,validation_extract,ML00001472_frag_1,ML00001472,CHEMBL418067,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.362941
2397,validation_extract,ML00001472_frag_2,ML00001472,CHEMBL418067,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.363222
2398,validation_extract,ML00001472_frag_3,ML00001472,CHEMBL418067,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.363484
2399,validation_extract,ML00001472_frag_4,ML00001472,CHEMBL418067,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.363720
2400,validation_extract,ML00001472_frag_5,ML00001472,CHEMBL418067,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.363950
2401,validation_extract,ML00001472_frag_6,ML00001472,CHEMBL418067,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.364204
2402,validation_extract,ML00001472_frag_7,ML00001472,CHEMBL418067,11,[11*]OC1O[C@H](C)C[C@H](N(C)C2CCCCC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C2CCCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.364679
2403,validation_extract,ML00001472_frag_8,ML00001472,CHEMBL418067,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.364924
2404,validation_extract,ML00001472_frag_9,ML00001472,CHEMBL418067,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:55:17.365286
2405,validation_extract,ML00001472_frag_10,ML00001472,CHEMBL418067,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.365531
2406,validation_extract,ML00002164_frag_0,ML00002164,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.434374
2407,validation_extract,ML00002164_frag_1,ML00002164,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.434620
2408,validation_extract,ML00002164_frag_2,ML00002164,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.434847
2409,validation_extract,ML00002164_frag_3,ML00002164,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.435126
2410,validation_extract,ML00002164_frag_4,ML00002164,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:17.435422
2411,validation_extract,ML00002164_frag_5,ML00002164,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.436059
2412,validation_extract,ML00002164_frag_6,ML00002164,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.436434
2413,validation_extract,ML00002164_frag_7,ML00002164,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.437316
2414,validation_extract,ML00002164_frag_8,ML00002164,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.437580
2415,validation_extract,ML00002164_frag_9,ML00002164,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.437913
2416,validation_extract,ML00002164_frag_10,ML00002164,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.438176
2417,validation_extract,ML00002164_frag_11,ML00002164,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:17.438391
2418,validation_extract,ML00001700_frag_0,ML00001700,CHEMBL1097784,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.503416
2419,validation_extract,ML00001700_frag_1,ML00001700,CHEMBL1097784,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.503628
2420,validation_extract,ML00001700_frag_2,ML00001700,CHEMBL1097784,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.503906
2421,validation_extract,ML00001700_frag_3,ML00001700,CHEMBL1097784,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.504089
2422,validation_extract,ML00001700_frag_4,ML00001700,CHEMBL1097784,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.504258
2423,validation_extract,ML00006239_frag_0,ML00006239,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.553978
2424,validation_extract,ML00006239_frag_1,ML00006239,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.554263
2425,validation_extract,ML00006239_frag_2,ML00006239,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.554501
2426,validation_extract,ML00006239_frag_3,ML00006239,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.554736
2427,validation_extract,ML00006239_frag_4,ML00006239,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.555040
2428,validation_extract,ML00006239_frag_5,ML00006239,,7,[7*]=NOCCNCCCCNCc1ccc(Oc2ccccc2)cc1,*=NOCCNCCCCNCc1ccc(Oc2ccccc2)cc1,True,1,True,DOUBLE,2026-03-19 06:55:17.555590
2429,validation_extract,ML00006239_frag_6,ML00006239,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.555848
2430,validation_extract,ML00006239_frag_7,ML00006239,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.556188
2431,validation_extract,ML00006239_frag_8,ML00006239,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.556448
2432,validation_extract,ML00006239_frag_9,ML00006239,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.556937
2433,validation_extract,ML00006239_frag_10,ML00006239,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.557220
2434,validation_extract,ML00006239_frag_11,ML00006239,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.557457
2435,validation_extract,ML00006239_frag_12,ML00006239,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.557701
2436,validation_extract,ML00005530_frag_0,ML00005530,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.629231
2437,validation_extract,ML00005530_frag_1,ML00005530,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.629489
2438,validation_extract,ML00005530_frag_2,ML00005530,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.629773
2439,validation_extract,ML00005530_frag_3,ML00005530,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.630044
2440,validation_extract,ML00005530_frag_4,ML00005530,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.630292
2441,validation_extract,ML00005530_frag_5,ML00005530,,7,[7*]=NOCCC1CCCCC1,*=NOCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:17.630694
2442,validation_extract,ML00005530_frag_6,ML00005530,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.630933
2443,validation_extract,ML00005530_frag_7,ML00005530,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.631162
2444,validation_extract,ML00005530_frag_8,ML00005530,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.631573
2445,validation_extract,ML00005530_frag_9,ML00005530,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.632048
2446,validation_extract,ML00005530_frag_10,ML00005530,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.632273
2447,validation_extract,ML00005530_frag_11,ML00005530,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:17.632659
2448,validation_extract,ML00005530_frag_12,ML00005530,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.632945
2449,validation_extract,ML00004500_frag_0,ML00004500,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.705962
2450,validation_extract,ML00004500_frag_1,ML00004500,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.706358
2451,validation_extract,ML00004500_frag_2,ML00004500,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.706607
2452,validation_extract,ML00004500_frag_3,ML00004500,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.706860
2453,validation_extract,ML00004500_frag_4,ML00004500,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.707129
2454,validation_extract,ML00004500_frag_5,ML00004500,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:17.707532
2455,validation_extract,ML00004500_frag_6,ML00004500,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.707803
2456,validation_extract,ML00004500_frag_7,ML00004500,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.708054
2457,validation_extract,ML00004500_frag_8,ML00004500,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.708302
2458,validation_extract,ML00004500_frag_9,ML00004500,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1cccc([N+](=O)[O-])c1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:55:17.708881
2459,validation_extract,ML00004500_frag_10,ML00004500,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.709144
2460,validation_extract,ML00004500_frag_11,ML00004500,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:17.709572
2461,validation_extract,ML00004500_frag_12,ML00004500,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.709830
2462,validation_extract,ML00010508_frag_0,ML00010508,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.778390
2463,validation_extract,ML00010508_frag_1,ML00010508,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.778615
2464,validation_extract,ML00002427_frag_0,ML00002427,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.807335
2465,validation_extract,ML00002427_frag_1,ML00002427,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.807624
2466,validation_extract,ML00002427_frag_2,ML00002427,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.807889
2467,validation_extract,ML00002427_frag_3,ML00002427,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.808113
2468,validation_extract,ML00002427_frag_4,ML00002427,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.808328
2469,validation_extract,ML00002427_frag_5,ML00002427,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.808552
2470,validation_extract,ML00002427_frag_6,ML00002427,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.808943
2471,validation_extract,ML00002427_frag_7,ML00002427,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.809166
2472,validation_extract,ML00002427_frag_8,ML00002427,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.809373
2473,validation_extract,ML00006071_frag_0,ML00006071,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.865434
2474,validation_extract,ML00006071_frag_1,ML00006071,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.865732
2475,validation_extract,ML00006071_frag_2,ML00006071,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.866003
2476,validation_extract,ML00006071_frag_3,ML00006071,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.866241
2477,validation_extract,ML00006071_frag_4,ML00006071,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.866473
2478,validation_extract,ML00006071_frag_5,ML00006071,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.866711
2479,validation_extract,ML00006071_frag_6,ML00006071,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:17.867365
2480,validation_extract,ML00006071_frag_7,ML00006071,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.867804
2481,validation_extract,ML00006071_frag_8,ML00006071,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.868068
2482,validation_extract,ML00006071_frag_9,ML00006071,,13,[13*]OC(=O)N1CCCC1,*OC(=O)N1CCCC1,True,1,True,SINGLE,2026-03-19 06:55:17.868467
2483,validation_extract,ML00006071_frag_10,ML00006071,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.868711
2484,validation_extract,ML00003489_frag_0,ML00003489,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.930827
2485,validation_extract,ML00003489_frag_1,ML00003489,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.931093
2486,validation_extract,ML00003489_frag_2,ML00003489,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.931311
2487,validation_extract,ML00003489_frag_3,ML00003489,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:17.931516
2488,validation_extract,ML00003489_frag_4,ML00003489,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.931718
2489,validation_extract,ML00003489_frag_5,ML00003489,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.931928
2490,validation_extract,ML00003489_frag_6,ML00003489,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.932131
2491,validation_extract,ML00003489_frag_7,ML00003489,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.932335
2492,validation_extract,ML00003489_frag_8,ML00003489,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.932549
2493,validation_extract,ML00003489_frag_9,ML00003489,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:17.932938
2494,validation_extract,ML00003489_frag_10,ML00003489,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.933153
2495,validation_extract,ML00003489_frag_11,ML00003489,,13,[13*]OC(=O)Cc1cccc([N+](=O)[O-])c1,*OC(=O)Cc1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:55:17.933517
2496,validation_extract,ML00003489_frag_12,ML00003489,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.933726
2497,validation_extract,ML00007039_frag_0,ML00007039,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:17.998367
2498,validation_extract,ML00007039_frag_1,ML00007039,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.998557
2499,validation_extract,ML00007039_frag_2,ML00007039,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:55:17.998736
2500,validation_extract,ML00007039_frag_3,ML00007039,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.998890
2501,validation_extract,ML00007039_frag_4,ML00007039,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:17.999057
2502,validation_extract,ML00007039_frag_5,ML00007039,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.999208
2503,validation_extract,ML00007039_frag_6,ML00007039,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:17.999362
2504,validation_extract,ML00007039_frag_7,ML00007039,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:17.999519
2505,validation_extract,ML00007039_frag_8,ML00007039,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:17.999665
2506,validation_extract,ML00000948_frag_0,ML00000948,CHEMBL12589,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.051384
2507,validation_extract,ML00000948_frag_1,ML00000948,CHEMBL12589,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.051656
2508,validation_extract,ML00000948_frag_2,ML00000948,CHEMBL12589,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.051903
2509,validation_extract,ML00000948_frag_3,ML00000948,CHEMBL12589,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.052120
2510,validation_extract,ML00000948_frag_4,ML00000948,CHEMBL12589,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.052333
2511,validation_extract,ML00000948_frag_5,ML00000948,CHEMBL12589,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.052551
2512,validation_extract,ML00000948_frag_6,ML00000948,CHEMBL12589,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.052832
2513,validation_extract,ML00000948_frag_7,ML00000948,CHEMBL12589,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.053336
2514,validation_extract,ML00000948_frag_8,ML00000948,CHEMBL12589,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.053613
2515,validation_extract,ML00000948_frag_9,ML00000948,CHEMBL12589,13,[13*]OC(=O)N1CCNC1=O,*OC(=O)N1CCNC1=O,True,1,True,SINGLE,2026-03-19 06:55:18.054011
2516,validation_extract,ML00000948_frag_10,ML00000948,CHEMBL12589,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.054244
2517,validation_extract,ML00000007_frag_0,ML00000007,CHEMBL532,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.115273
2518,validation_extract,ML00000007_frag_1,ML00000007,CHEMBL532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.115496
2519,validation_extract,ML00000007_frag_2,ML00000007,CHEMBL532,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.115703
2520,validation_extract,ML00000007_frag_3,ML00000007,CHEMBL532,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.115895
2521,validation_extract,ML00000007_frag_4,ML00000007,CHEMBL532,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.116096
2522,validation_extract,ML00000007_frag_5,ML00000007,CHEMBL532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.116296
2523,validation_extract,ML00000007_frag_6,ML00000007,CHEMBL532,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.116503
2524,validation_extract,ML00000007_frag_7,ML00000007,CHEMBL532,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.116699
2525,validation_extract,ML00000007_frag_8,ML00000007,CHEMBL532,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.116875
2526,validation_extract,ML00000007_frag_9,ML00000007,CHEMBL532,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.117234
2527,validation_extract,ML00000007_frag_10,ML00000007,CHEMBL532,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.117426
2528,validation_extract,ML00000007_frag_11,ML00000007,CHEMBL532,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:18.117761
2529,validation_extract,ML00000007_frag_12,ML00000007,CHEMBL532,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.117954
2530,validation_extract,ML00000269_frag_0,ML00000269,CHEMBL313882,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.183354
2531,validation_extract,ML00000269_frag_1,ML00000269,CHEMBL313882,11,[11*]=NOCC(=O)NC1CCCCC1,*=NOCC(=O)NC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:18.183726
2532,validation_extract,ML00000674_frag_0,ML00000674,CHEMBL3392931,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.212815
2533,validation_extract,ML00000674_frag_1,ML00000674,CHEMBL3392931,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.213057
2534,validation_extract,ML00000674_frag_2,ML00000674,CHEMBL3392931,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.213281
2535,validation_extract,ML00000674_frag_3,ML00000674,CHEMBL3392931,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.213483
2536,validation_extract,ML00000674_frag_4,ML00000674,CHEMBL3392931,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.213701
2537,validation_extract,ML00000674_frag_5,ML00000674,CHEMBL3392931,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.213910
2538,validation_extract,ML00000674_frag_6,ML00000674,CHEMBL3392931,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.214124
2539,validation_extract,ML00000674_frag_7,ML00000674,CHEMBL3392931,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.214333
2540,validation_extract,ML00000674_frag_8,ML00000674,CHEMBL3392931,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.214533
2541,validation_extract,ML00000674_frag_9,ML00000674,CHEMBL3392931,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.214929
2542,validation_extract,ML00000674_frag_10,ML00000674,CHEMBL3392931,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.215136
2543,validation_extract,ML00000674_frag_11,ML00000674,CHEMBL3392931,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:18.215500
2544,validation_extract,ML00000674_frag_12,ML00000674,CHEMBL3392931,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.215713
2545,validation_extract,ML00002893_frag_0,ML00002893,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.282209
2546,validation_extract,ML00002893_frag_1,ML00002893,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.282472
2547,validation_extract,ML00002893_frag_2,ML00002893,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.282722
2548,validation_extract,ML00002893_frag_3,ML00002893,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.282954
2549,validation_extract,ML00002893_frag_4,ML00002893,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.283175
2550,validation_extract,ML00002893_frag_5,ML00002893,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.283392
2551,validation_extract,ML00002893_frag_6,ML00002893,,10,[10*]OC(=O)N/C=C/c1ccc(-c2ccccn2)cc1,*OC(=O)N/C=C/c1ccc(-c2ccccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:18.283892
2552,validation_extract,ML00002893_frag_7,ML00002893,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.284291
2553,validation_extract,ML00002893_frag_8,ML00002893,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.284524
2554,validation_extract,ML00002893_frag_9,ML00002893,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.284743
2555,validation_extract,ML00002893_frag_10,ML00002893,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.284961
2556,validation_extract,ML00004491_frag_0,ML00004491,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.344882
2557,validation_extract,ML00004491_frag_1,ML00004491,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.345159
2558,validation_extract,ML00004491_frag_2,ML00004491,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.345414
2559,validation_extract,ML00004491_frag_3,ML00004491,,5,[5*]OC(=O)CCCCCCC,*OC(=O)CCCCCCC,True,1,True,SINGLE,2026-03-19 06:55:18.345748
2560,validation_extract,ML00004491_frag_4,ML00004491,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.345989
2561,validation_extract,ML00004491_frag_5,ML00004491,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.346226
2562,validation_extract,ML00004491_frag_6,ML00004491,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.346455
2563,validation_extract,ML00004491_frag_7,ML00004491,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.346696
2564,validation_extract,ML00004491_frag_8,ML00004491,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.346918
2565,validation_extract,ML00004491_frag_9,ML00004491,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.347320
2566,validation_extract,ML00004491_frag_10,ML00004491,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.347555
2567,validation_extract,ML00004491_frag_11,ML00004491,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:18.348022
2568,validation_extract,ML00004491_frag_12,ML00004491,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.348258
2569,validation_extract,ML00004170_frag_0,ML00004170,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.414360
2570,validation_extract,ML00004170_frag_1,ML00004170,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.414601
2571,validation_extract,ML00004170_frag_2,ML00004170,,4,[4*]OC(=O)O,*OC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:18.414857
2572,validation_extract,ML00004170_frag_3,ML00004170,,5,[5*]OC(=O)O,*OC(=O)O,True,1,True,SINGLE,2026-03-19 06:55:18.415092
2573,validation_extract,ML00004170_frag_4,ML00004170,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.415303
2574,validation_extract,ML00004170_frag_5,ML00004170,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:55:18.415503
2575,validation_extract,ML00004170_frag_6,ML00004170,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.415701
2576,validation_extract,ML00004170_frag_7,ML00004170,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.415901
2577,validation_extract,ML00004170_frag_8,ML00004170,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.416100
2578,validation_extract,ML00004170_frag_9,ML00004170,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:18.416433
2579,validation_extract,ML00004170_frag_10,ML00004170,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.416640
2580,validation_extract,ML00004170_frag_11,ML00004170,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:18.416957
2581,validation_extract,ML00004170_frag_12,ML00004170,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.417160
2582,validation_extract,ML00007129_frag_0,ML00007129,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.485508
2583,validation_extract,ML00007129_frag_1,ML00007129,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.485684
2584,validation_extract,ML00008337_frag_0,ML00008337,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.511634
2585,validation_extract,ML00008337_frag_1,ML00008337,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.511843
2586,validation_extract,ML00008337_frag_2,ML00008337,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.512017
2587,validation_extract,ML00008337_frag_3,ML00008337,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.512182
2588,validation_extract,ML00003167_frag_0,ML00003167,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.566019
2589,validation_extract,ML00003167_frag_1,ML00003167,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:18.566278
2590,validation_extract,ML00003167_frag_2,ML00003167,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.566576
2591,validation_extract,ML00003167_frag_3,ML00003167,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.566811
2592,validation_extract,ML00003167_frag_4,ML00003167,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.567013
2593,validation_extract,ML00003167_frag_5,ML00003167,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.567224
2594,validation_extract,ML00003167_frag_6,ML00003167,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.567440
2595,validation_extract,ML00003167_frag_7,ML00003167,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.567820
2596,validation_extract,ML00003167_frag_8,ML00003167,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.568029
2597,validation_extract,ML00003167_frag_9,ML00003167,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.568240
2598,validation_extract,ML00003167_frag_10,ML00003167,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.568448
2599,validation_extract,ML00009453_frag_0,ML00009453,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.628691
2600,validation_extract,ML00009453_frag_1,ML00009453,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.628931
2601,validation_extract,ML00009453_frag_2,ML00009453,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.629140
2602,validation_extract,ML00009453_frag_3,ML00009453,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.629353
2603,validation_extract,ML00009453_frag_4,ML00009453,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.629546
2604,validation_extract,ML00009453_frag_5,ML00009453,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.629733
2605,validation_extract,ML00009453_frag_6,ML00009453,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.629924
2606,validation_extract,ML00009453_frag_7,ML00009453,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.630112
2607,validation_extract,ML00009453_frag_8,ML00009453,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.630309
2608,validation_extract,ML00009453_frag_9,ML00009453,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.630673
2609,validation_extract,ML00009453_frag_10,ML00009453,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.630870
2610,validation_extract,ML00009453_frag_11,ML00009453,,13,[13*]OC(=O)NCCCC,*OC(=O)NCCCC,True,1,True,SINGLE,2026-03-19 06:55:18.631128
2611,validation_extract,ML00009453_frag_12,ML00009453,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.631320
2612,validation_extract,ML00007149_frag_0,ML00007149,,3,[3*]C(C)C(=O)CCCC1CC(=O)NC(=O)C1,*C(C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:18.696243
2613,validation_extract,ML00007149_frag_1,ML00007149,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.696453
2614,validation_extract,ML00007149_frag_2,ML00007149,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.696633
2615,validation_extract,ML00007149_frag_3,ML00007149,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.696804
2616,validation_extract,ML00007149_frag_4,ML00007149,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.696987
2617,validation_extract,ML00003145_frag_0,ML00003145,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.742962
2618,validation_extract,ML00003145_frag_1,ML00003145,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.743259
2619,validation_extract,ML00003145_frag_2,ML00003145,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.743528
2620,validation_extract,ML00003145_frag_3,ML00003145,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.743760
2621,validation_extract,ML00003145_frag_4,ML00003145,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.743973
2622,validation_extract,ML00003145_frag_5,ML00003145,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.744194
2623,validation_extract,ML00003145_frag_6,ML00003145,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.744418
2624,validation_extract,ML00003145_frag_7,ML00003145,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.744802
2625,validation_extract,ML00003145_frag_8,ML00003145,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.745026
2626,validation_extract,ML00003145_frag_9,ML00003145,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.745244
2627,validation_extract,ML00003145_frag_10,ML00003145,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.745454
2628,validation_extract,ML00005931_frag_0,ML00005931,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.817017
2629,validation_extract,ML00005931_frag_1,ML00005931,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.817310
2630,validation_extract,ML00005931_frag_2,ML00005931,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.817575
2631,validation_extract,ML00005931_frag_3,ML00005931,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.817817
2632,validation_extract,ML00005931_frag_4,ML00005931,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.818291
2633,validation_extract,ML00005931_frag_5,ML00005931,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.818531
2634,validation_extract,ML00005931_frag_6,ML00005931,,10,[10*]OC(=O)NC/C=C/C=C/c1cccnc1,*OC(=O)NC/C=C/C=C/c1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:18.819061
2635,validation_extract,ML00005931_frag_7,ML00005931,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.820114
2636,validation_extract,ML00005931_frag_8,ML00005931,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.820383
2637,validation_extract,ML00005931_frag_9,ML00005931,,13,[13*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:55:18.820692
2638,validation_extract,ML00005931_frag_10,ML00005931,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.820927
2639,validation_extract,ML00001532_frag_0,ML00001532,CHEMBL3650149,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.886454
2640,validation_extract,ML00001532_frag_1,ML00001532,CHEMBL3650149,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.887203
2641,validation_extract,ML00001532_frag_2,ML00001532,CHEMBL3650149,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.887571
2642,validation_extract,ML00001532_frag_3,ML00001532,CHEMBL3650149,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.887940
2643,validation_extract,ML00001532_frag_4,ML00001532,CHEMBL3650149,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.888244
2644,validation_extract,ML00001532_frag_5,ML00001532,CHEMBL3650149,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.888503
2645,validation_extract,ML00001532_frag_6,ML00001532,CHEMBL3650149,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.888791
2646,validation_extract,ML00001532_frag_7,ML00001532,CHEMBL3650149,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.889367
2647,validation_extract,ML00001532_frag_8,ML00001532,CHEMBL3650149,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.889642
2648,validation_extract,ML00001532_frag_9,ML00001532,CHEMBL3650149,13,[13*]OC(=O)CN1CCOCC1,*OC(=O)CN1CCOCC1,True,1,True,SINGLE,2026-03-19 06:55:18.890110
2649,validation_extract,ML00001532_frag_10,ML00001532,CHEMBL3650149,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.890422
2650,validation_extract,ML00000034_frag_0,ML00000034,CHEMBL1651523,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.949180
2651,validation_extract,ML00000034_frag_1,ML00000034,CHEMBL1651523,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.949372
2652,validation_extract,ML00009553_frag_0,ML00009553,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:18.978284
2653,validation_extract,ML00009553_frag_1,ML00009553,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.978532
2654,validation_extract,ML00009553_frag_2,ML00009553,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.978752
2655,validation_extract,ML00009553_frag_3,ML00009553,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:18.978960
2656,validation_extract,ML00009553_frag_4,ML00009553,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.979167
2657,validation_extract,ML00009553_frag_5,ML00009553,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:18.979379
2658,validation_extract,ML00009553_frag_6,ML00009553,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.979590
2659,validation_extract,ML00009553_frag_7,ML00009553,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.979793
2660,validation_extract,ML00009553_frag_8,ML00009553,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:18.980006
2661,validation_extract,ML00009553_frag_9,ML00009553,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:18.980382
2662,validation_extract,ML00009553_frag_10,ML00009553,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.980594
2663,validation_extract,ML00009553_frag_11,ML00009553,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:18.980965
2664,validation_extract,ML00009553_frag_12,ML00009553,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:18.981177
2665,validation_extract,ML00010790_frag_0,ML00010790,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.059683
2666,validation_extract,ML00010790_frag_1,ML00010790,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.059887
2667,validation_extract,ML00010790_frag_2,ML00010790,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.060082
2668,validation_extract,ML00010790_frag_3,ML00010790,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.060255
2669,validation_extract,ML00010790_frag_4,ML00010790,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.060434
2670,validation_extract,ML00010790_frag_5,ML00010790,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.060605
2671,validation_extract,ML00010790_frag_6,ML00010790,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.060781
2672,validation_extract,ML00010790_frag_7,ML00010790,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.060969
2673,validation_extract,ML00010790_frag_8,ML00010790,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.061306
2674,validation_extract,ML00010790_frag_9,ML00010790,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.061482
2675,validation_extract,ML00010790_frag_10,ML00010790,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.061653
2676,validation_extract,ML00008527_frag_0,ML00008527,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.132060
2677,validation_extract,ML00008527_frag_1,ML00008527,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.132283
2678,validation_extract,ML00008527_frag_2,ML00008527,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.132471
2679,validation_extract,ML00008527_frag_3,ML00008527,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.132632
2680,validation_extract,ML00010907_frag_0,ML00010907,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.173728
2681,validation_extract,ML00010907_frag_1,ML00010907,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.173964
2682,validation_extract,ML00010907_frag_2,ML00010907,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.174195
2683,validation_extract,ML00010907_frag_3,ML00010907,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:19.174420
2684,validation_extract,ML00010907_frag_4,ML00010907,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.174615
2685,validation_extract,ML00010907_frag_5,ML00010907,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.174810
2686,validation_extract,ML00010907_frag_6,ML00010907,,10,[10*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:55:19.175040
2687,validation_extract,ML00010907_frag_7,ML00010907,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.175399
2688,validation_extract,ML00010907_frag_8,ML00010907,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.175598
2689,validation_extract,ML00010907_frag_9,ML00010907,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.175791
2690,validation_extract,ML00010907_frag_10,ML00010907,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.175980
2691,validation_extract,ML00010907_frag_11,ML00010907,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:19.176169
2692,validation_extract,ML00000629_frag_0,ML00000629,CHEMBL2375656,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.235536
2693,validation_extract,ML00000629_frag_1,ML00000629,CHEMBL2375656,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.235723
2694,validation_extract,ML00000629_frag_2,ML00000629,CHEMBL2375656,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.235917
2695,validation_extract,ML00007751_frag_0,ML00007751,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.265259
2696,validation_extract,ML00007751_frag_1,ML00007751,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.265446
2697,validation_extract,ML00001211_frag_0,ML00001211,CHEMBL1256537,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.293953
2698,validation_extract,ML00001211_frag_1,ML00001211,CHEMBL1256537,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.294199
2699,validation_extract,ML00001211_frag_2,ML00001211,CHEMBL1256537,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.294424
2700,validation_extract,ML00001211_frag_3,ML00001211,CHEMBL1256537,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.294630
2701,validation_extract,ML00001211_frag_4,ML00001211,CHEMBL1256537,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.294845
2702,validation_extract,ML00001211_frag_5,ML00001211,CHEMBL1256537,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.295049
2703,validation_extract,ML00001211_frag_6,ML00001211,CHEMBL1256537,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.295247
2704,validation_extract,ML00001211_frag_7,ML00001211,CHEMBL1256537,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.295451
2705,validation_extract,ML00001211_frag_8,ML00001211,CHEMBL1256537,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.295648
2706,validation_extract,ML00001211_frag_9,ML00001211,CHEMBL1256537,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.296084
2707,validation_extract,ML00001211_frag_10,ML00001211,CHEMBL1256537,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.296293
2708,validation_extract,ML00001211_frag_11,ML00001211,CHEMBL1256537,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:19.296650
2709,validation_extract,ML00001211_frag_12,ML00001211,CHEMBL1256537,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.296859
2710,validation_extract,ML00009419_frag_0,ML00009419,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.363362
2711,validation_extract,ML00009419_frag_1,ML00009419,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.363591
2712,validation_extract,ML00009419_frag_2,ML00009419,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.363808
2713,validation_extract,ML00009419_frag_3,ML00009419,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.363997
2714,validation_extract,ML00009419_frag_4,ML00009419,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.364193
2715,validation_extract,ML00009419_frag_5,ML00009419,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.364383
2716,validation_extract,ML00009419_frag_6,ML00009419,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.364568
2717,validation_extract,ML00009419_frag_7,ML00009419,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.364929
2718,validation_extract,ML00009419_frag_8,ML00009419,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.365125
2719,validation_extract,ML00009419_frag_9,ML00009419,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:19.365444
2720,validation_extract,ML00009419_frag_10,ML00009419,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.365637
2721,validation_extract,ML00000229_frag_0,ML00000229,CHEMBL1214762,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.423260
2722,validation_extract,ML00000229_frag_1,ML00000229,CHEMBL1214762,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.423538
2723,validation_extract,ML00000229_frag_2,ML00000229,CHEMBL1214762,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.423805
2724,validation_extract,ML00000229_frag_3,ML00000229,CHEMBL1214762,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.424061
2725,validation_extract,ML00000229_frag_4,ML00000229,CHEMBL1214762,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.424299
2726,validation_extract,ML00000229_frag_5,ML00000229,CHEMBL1214762,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.424548
2727,validation_extract,ML00000229_frag_6,ML00000229,CHEMBL1214762,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.426066
2728,validation_extract,ML00000229_frag_7,ML00000229,CHEMBL1214762,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.426379
2729,validation_extract,ML00000229_frag_8,ML00000229,CHEMBL1214762,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.426666
2730,validation_extract,ML00000229_frag_9,ML00000229,CHEMBL1214762,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.428648
2731,validation_extract,ML00006585_frag_0,ML00006585,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.498161
2732,validation_extract,ML00006585_frag_1,ML00006585,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.498388
2733,validation_extract,ML00006585_frag_2,ML00006585,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.498584
2734,validation_extract,ML00006585_frag_3,ML00006585,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.498793
2735,validation_extract,ML00006585_frag_4,ML00006585,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.498985
2736,validation_extract,ML00006585_frag_5,ML00006585,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.499182
2737,validation_extract,ML00006585_frag_6,ML00006585,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.499381
2738,validation_extract,ML00006585_frag_7,ML00006585,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.499582
2739,validation_extract,ML00006585_frag_8,ML00006585,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.499801
2740,validation_extract,ML00006585_frag_9,ML00006585,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:19.500136
2741,validation_extract,ML00006585_frag_10,ML00006585,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.500344
2742,validation_extract,ML00006585_frag_11,ML00006585,,13,[13*]OC1CC(C)(O)C(O)C(C)O1,*OC1CC(C)(O)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:19.500660
2743,validation_extract,ML00006585_frag_12,ML00006585,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.500860
2744,validation_extract,ML00000113_frag_0,ML00000113,CHEMBL1668417,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.565639
2745,validation_extract,ML00000113_frag_1,ML00000113,CHEMBL1668417,5,[5*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:55:19.565833
2746,validation_extract,ML00000113_frag_2,ML00000113,CHEMBL1668417,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.566004
2747,validation_extract,ML00005203_frag_0,ML00005203,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.598271
2748,validation_extract,ML00005203_frag_1,ML00005203,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.598579
2749,validation_extract,ML00005203_frag_2,ML00005203,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.598828
2750,validation_extract,ML00005203_frag_3,ML00005203,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.599302
2751,validation_extract,ML00005203_frag_4,ML00005203,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.599568
2752,validation_extract,ML00005203_frag_5,ML00005203,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:19.599981
2753,validation_extract,ML00005203_frag_6,ML00005203,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.600245
2754,validation_extract,ML00005203_frag_7,ML00005203,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.600508
2755,validation_extract,ML00005203_frag_8,ML00005203,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.600769
2756,validation_extract,ML00005203_frag_9,ML00005203,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.601182
2757,validation_extract,ML00005203_frag_10,ML00005203,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.601440
2758,validation_extract,ML00005203_frag_11,ML00005203,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCCCCCCC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCCCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:19.601985
2759,validation_extract,ML00005203_frag_12,ML00005203,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.602237
2760,validation_extract,ML00010251_frag_0,ML00010251,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.666308
2761,validation_extract,ML00010251_frag_1,ML00010251,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.666511
2762,validation_extract,ML00003453_frag_0,ML00003453,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.695226
2763,validation_extract,ML00003453_frag_1,ML00003453,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.695480
2764,validation_extract,ML00003453_frag_2,ML00003453,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.695703
2765,validation_extract,ML00003453_frag_3,ML00003453,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.695926
2766,validation_extract,ML00003453_frag_4,ML00003453,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.696135
2767,validation_extract,ML00003453_frag_5,ML00003453,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.696348
2768,validation_extract,ML00003453_frag_6,ML00003453,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.696558
2769,validation_extract,ML00003453_frag_7,ML00003453,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.696756
2770,validation_extract,ML00003453_frag_8,ML00003453,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.696968
2771,validation_extract,ML00003453_frag_9,ML00003453,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.697352
2772,validation_extract,ML00003453_frag_10,ML00003453,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.697562
2773,validation_extract,ML00003453_frag_11,ML00003453,,13,[13*]OC(=O)NCc1ccccc1,*OC(=O)NCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:19.697914
2774,validation_extract,ML00003453_frag_12,ML00003453,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.698126
2775,validation_extract,ML00002887_frag_0,ML00002887,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.762197
2776,validation_extract,ML00002887_frag_1,ML00002887,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.762474
2777,validation_extract,ML00002887_frag_2,ML00002887,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.762718
2778,validation_extract,ML00002887_frag_3,ML00002887,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.762950
2779,validation_extract,ML00002887_frag_4,ML00002887,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.763176
2780,validation_extract,ML00002887_frag_5,ML00002887,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.763409
2781,validation_extract,ML00002887_frag_6,ML00002887,,10,[10*]OC(=O)NC/C=C/c1ccc2cccnc2c1,*OC(=O)NC/C=C/c1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:55:19.763901
2782,validation_extract,ML00002887_frag_7,ML00002887,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.764293
2783,validation_extract,ML00002887_frag_8,ML00002887,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.764518
2784,validation_extract,ML00002887_frag_9,ML00002887,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.764748
2785,validation_extract,ML00002887_frag_10,ML00002887,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.764970
2786,validation_extract,ML00004749_frag_0,ML00004749,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.830782
2787,validation_extract,ML00004749_frag_1,ML00004749,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.831047
2788,validation_extract,ML00004749_frag_2,ML00004749,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.831371
2789,validation_extract,ML00004749_frag_3,ML00004749,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.831604
2790,validation_extract,ML00004749_frag_4,ML00004749,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.831827
2791,validation_extract,ML00004749_frag_5,ML00004749,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.832053
2792,validation_extract,ML00004749_frag_6,ML00004749,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.832291
2793,validation_extract,ML00004749_frag_7,ML00004749,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.832759
2794,validation_extract,ML00004749_frag_8,ML00004749,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.832996
2795,validation_extract,ML00004749_frag_9,ML00004749,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:19.833358
2796,validation_extract,ML00004749_frag_10,ML00004749,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.833593
2797,validation_extract,ML00006166_frag_0,ML00006166,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.891904
2798,validation_extract,ML00006166_frag_1,ML00006166,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.892187
2799,validation_extract,ML00006166_frag_2,ML00006166,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.892458
2800,validation_extract,ML00006166_frag_3,ML00006166,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.892693
2801,validation_extract,ML00006166_frag_4,ML00006166,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.892921
2802,validation_extract,ML00006166_frag_5,ML00006166,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.893149
2803,validation_extract,ML00006166_frag_6,ML00006166,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.893405
2804,validation_extract,ML00006166_frag_7,ML00006166,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.893804
2805,validation_extract,ML00006166_frag_8,ML00006166,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.894036
2806,validation_extract,ML00006166_frag_9,ML00006166,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:19.894391
2807,validation_extract,ML00006166_frag_10,ML00006166,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.894624
2808,validation_extract,ML00006420_frag_0,ML00006420,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:19.953213
2809,validation_extract,ML00006420_frag_1,ML00006420,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.953504
2810,validation_extract,ML00006420_frag_2,ML00006420,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.953739
2811,validation_extract,ML00006420_frag_3,ML00006420,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:19.953964
2812,validation_extract,ML00006420_frag_4,ML00006420,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.954172
2813,validation_extract,ML00006420_frag_5,ML00006420,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:19.954391
2814,validation_extract,ML00006420_frag_6,ML00006420,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.954595
2815,validation_extract,ML00006420_frag_7,ML00006420,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.954815
2816,validation_extract,ML00006420_frag_8,ML00006420,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:19.955031
2817,validation_extract,ML00006420_frag_9,ML00006420,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:19.955409
2818,validation_extract,ML00006420_frag_10,ML00006420,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.955622
2819,validation_extract,ML00006420_frag_11,ML00006420,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:19.956086
2820,validation_extract,ML00006420_frag_12,ML00006420,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:19.956311
2821,validation_extract,ML00003134_frag_0,ML00003134,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.027826
2822,validation_extract,ML00003134_frag_1,ML00003134,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.028086
2823,validation_extract,ML00003134_frag_2,ML00003134,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.028329
2824,validation_extract,ML00003134_frag_3,ML00003134,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:55:20.028582
2825,validation_extract,ML00003134_frag_4,ML00003134,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.028802
2826,validation_extract,ML00003134_frag_5,ML00003134,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.029025
2827,validation_extract,ML00003134_frag_6,ML00003134,,10,[10*]OCC#Cc1ccc(-c2ccccn2)s1,*OCC#Cc1ccc(-c2ccccn2)s1,True,1,True,SINGLE,2026-03-19 06:55:20.029436
2828,validation_extract,ML00003134_frag_7,ML00003134,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.029814
2829,validation_extract,ML00003134_frag_8,ML00003134,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.030036
2830,validation_extract,ML00003134_frag_9,ML00003134,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.030257
2831,validation_extract,ML00003134_frag_10,ML00003134,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.030470
2832,validation_extract,ML00004320_frag_0,ML00004320,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.088688
2833,validation_extract,ML00004320_frag_1,ML00004320,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.088961
2834,validation_extract,ML00004320_frag_2,ML00004320,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.089215
2835,validation_extract,ML00004320_frag_3,ML00004320,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.089433
2836,validation_extract,ML00004320_frag_4,ML00004320,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.089647
2837,validation_extract,ML00004320_frag_5,ML00004320,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.089857
2838,validation_extract,ML00004320_frag_6,ML00004320,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:20.090076
2839,validation_extract,ML00004320_frag_7,ML00004320,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.090463
2840,validation_extract,ML00004320_frag_8,ML00004320,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.090685
2841,validation_extract,ML00004320_frag_9,ML00004320,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.090907
2842,validation_extract,ML00004320_frag_10,ML00004320,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.091126
2843,validation_extract,ML00001089_frag_0,ML00001089,CHEMBL1078777,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.173150
2844,validation_extract,ML00001089_frag_1,ML00001089,CHEMBL1078777,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.173337
2845,validation_extract,ML00001089_frag_2,ML00001089,CHEMBL1078777,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.173499
2846,validation_extract,ML00001089_frag_3,ML00001089,CHEMBL1078777,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.173652
2847,validation_extract,ML00004318_frag_0,ML00004318,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.215734
2848,validation_extract,ML00004318_frag_1,ML00004318,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.215980
2849,validation_extract,ML00004318_frag_2,ML00004318,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.216200
2850,validation_extract,ML00004318_frag_3,ML00004318,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.216407
2851,validation_extract,ML00004318_frag_4,ML00004318,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.216607
2852,validation_extract,ML00004318_frag_5,ML00004318,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:20.216848
2853,validation_extract,ML00004318_frag_6,ML00004318,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.217216
2854,validation_extract,ML00004318_frag_7,ML00004318,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.217420
2855,validation_extract,ML00004318_frag_8,ML00004318,,13,[13*]OC(=O)COc1ccccc1,*OC(=O)COc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:20.217754
2856,validation_extract,ML00004318_frag_9,ML00004318,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.217969
2857,validation_extract,ML00009730_frag_0,ML00009730,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.277150
2858,validation_extract,ML00009730_frag_1,ML00009730,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.277380
2859,validation_extract,ML00002245_frag_0,ML00002245,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.309357
2860,validation_extract,ML00002245_frag_1,ML00002245,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.309607
2861,validation_extract,ML00002245_frag_2,ML00002245,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.309841
2862,validation_extract,ML00002245_frag_3,ML00002245,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.310186
2863,validation_extract,ML00002245_frag_4,ML00002245,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.310430
2864,validation_extract,ML00002245_frag_5,ML00002245,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.310647
2865,validation_extract,ML00002245_frag_6,ML00002245,,10,[10*]OC/C=C/c1cccc2cccnc12,*OC/C=C/c1cccc2cccnc12,True,1,True,SINGLE,2026-03-19 06:55:20.311078
2866,validation_extract,ML00002245_frag_7,ML00002245,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.311460
2867,validation_extract,ML00002245_frag_8,ML00002245,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.311677
2868,validation_extract,ML00002245_frag_9,ML00002245,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.311889
2869,validation_extract,ML00002245_frag_10,ML00002245,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.312093
2870,validation_extract,ML00006999_frag_0,ML00006999,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.374654
2871,validation_extract,ML00006999_frag_1,ML00006999,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.374893
2872,validation_extract,ML00006999_frag_2,ML00006999,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.375139
2873,validation_extract,ML00006999_frag_3,ML00006999,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.375338
2874,validation_extract,ML00006999_frag_4,ML00006999,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.375514
2875,validation_extract,ML00004222_frag_0,ML00004222,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.417074
2876,validation_extract,ML00004222_frag_1,ML00004222,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.417371
2877,validation_extract,ML00004222_frag_2,ML00004222,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.417625
2878,validation_extract,ML00004222_frag_3,ML00004222,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.417941
2879,validation_extract,ML00004222_frag_4,ML00004222,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.418157
2880,validation_extract,ML00004222_frag_5,ML00004222,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.418420
2881,validation_extract,ML00004222_frag_6,ML00004222,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:20.418639
2882,validation_extract,ML00004222_frag_7,ML00004222,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.419088
2883,validation_extract,ML00004222_frag_8,ML00004222,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.419337
2884,validation_extract,ML00004222_frag_9,ML00004222,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.420391
2885,validation_extract,ML00004222_frag_10,ML00004222,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.421020
2886,validation_extract,ML00001217_frag_0,ML00001217,CHEMBL2159138,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.496291
2887,validation_extract,ML00001217_frag_1,ML00001217,CHEMBL2159138,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.496546
2888,validation_extract,ML00001217_frag_2,ML00001217,CHEMBL2159138,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.496760
2889,validation_extract,ML00001217_frag_3,ML00001217,CHEMBL2159138,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.496972
2890,validation_extract,ML00001217_frag_4,ML00001217,CHEMBL2159138,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.497184
2891,validation_extract,ML00001217_frag_5,ML00001217,CHEMBL2159138,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.497395
2892,validation_extract,ML00001217_frag_6,ML00001217,CHEMBL2159138,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.497619
2893,validation_extract,ML00001217_frag_7,ML00001217,CHEMBL2159138,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.497845
2894,validation_extract,ML00001217_frag_8,ML00001217,CHEMBL2159138,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:20.498068
2895,validation_extract,ML00001217_frag_9,ML00001217,CHEMBL2159138,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\CC)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\CC)N2C,True,1,True,SINGLE,2026-03-19 06:55:20.498499
2896,validation_extract,ML00001217_frag_10,ML00001217,CHEMBL2159138,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.498778
2897,validation_extract,ML00001217_frag_11,ML00001217,CHEMBL2159138,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:20.499145
2898,validation_extract,ML00001217_frag_12,ML00001217,CHEMBL2159138,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.499506
2899,validation_extract,ML00001709_frag_0,ML00001709,CHEMBL1099011,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.571181
2900,validation_extract,ML00001709_frag_1,ML00001709,CHEMBL1099011,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.571361
2901,validation_extract,ML00001709_frag_2,ML00001709,CHEMBL1099011,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.571544
2902,validation_extract,ML00001709_frag_3,ML00001709,CHEMBL1099011,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.571718
2903,validation_extract,ML00001709_frag_4,ML00001709,CHEMBL1099011,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.571958
2904,validation_extract,ML00004815_frag_0,ML00004815,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.622209
2905,validation_extract,ML00004815_frag_1,ML00004815,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.622488
2906,validation_extract,ML00004815_frag_2,ML00004815,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.622737
2907,validation_extract,ML00004815_frag_3,ML00004815,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.623101
2908,validation_extract,ML00004815_frag_4,ML00004815,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.623375
2909,validation_extract,ML00004815_frag_5,ML00004815,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.623623
2910,validation_extract,ML00004815_frag_6,ML00004815,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.623970
2911,validation_extract,ML00004815_frag_7,ML00004815,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.624254
2912,validation_extract,ML00004815_frag_8,ML00004815,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:20.624528
2913,validation_extract,ML00004815_frag_9,ML00004815,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.625085
2914,validation_extract,ML00004815_frag_10,ML00004815,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.625373
2915,validation_extract,ML00004815_frag_11,ML00004815,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:20.626152
2916,validation_extract,ML00004815_frag_12,ML00004815,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.626420
2917,validation_extract,ML00006401_frag_0,ML00006401,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.699424
2918,validation_extract,ML00006401_frag_1,ML00006401,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.699688
2919,validation_extract,ML00006401_frag_2,ML00006401,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.699922
2920,validation_extract,ML00006401_frag_3,ML00006401,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.700151
2921,validation_extract,ML00006401_frag_4,ML00006401,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.700374
2922,validation_extract,ML00006401_frag_5,ML00006401,,7,[7*]NCC#Cc1ccccc1,*NCC#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:20.700740
2923,validation_extract,ML00006401_frag_6,ML00006401,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.700966
2924,validation_extract,ML00006401_frag_7,ML00006401,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.701192
2925,validation_extract,ML00006401_frag_8,ML00006401,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.701407
2926,validation_extract,ML00006401_frag_9,ML00006401,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:20.701768
2927,validation_extract,ML00006401_frag_10,ML00006401,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.701990
2928,validation_extract,ML00006401_frag_11,ML00006401,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:20.702328
2929,validation_extract,ML00006401_frag_12,ML00006401,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.702545
2930,validation_extract,ML00002892_frag_0,ML00002892,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.769369
2931,validation_extract,ML00002892_frag_1,ML00002892,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.769803
2932,validation_extract,ML00002892_frag_2,ML00002892,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.770068
2933,validation_extract,ML00002892_frag_3,ML00002892,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.770311
2934,validation_extract,ML00002892_frag_4,ML00002892,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.770809
2935,validation_extract,ML00002892_frag_5,ML00002892,,10,[10*]OCC#Cc1cnc2ccccc2c1,*OCC#Cc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:20.771291
2936,validation_extract,ML00002892_frag_6,ML00002892,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.771713
2937,validation_extract,ML00002892_frag_7,ML00002892,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.771945
2938,validation_extract,ML00002892_frag_8,ML00002892,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.772153
2939,validation_extract,ML00002892_frag_9,ML00002892,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.772364
2940,validation_extract,ML00010223_frag_0,ML00010223,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.826659
2941,validation_extract,ML00010223_frag_1,ML00010223,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.826874
2942,validation_extract,ML00010223_frag_2,ML00010223,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.827055
2943,validation_extract,ML00010223_frag_3,ML00010223,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.827239
2944,validation_extract,ML00010223_frag_4,ML00010223,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.827413
2945,validation_extract,ML00010223_frag_5,ML00010223,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.827594
2946,validation_extract,ML00010223_frag_6,ML00010223,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.827942
2947,validation_extract,ML00010223_frag_7,ML00010223,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.828118
2948,validation_extract,ML00010223_frag_8,ML00010223,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.828292
2949,validation_extract,ML00010223_frag_9,ML00010223,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.828461
2950,validation_extract,ML00010183_frag_0,ML00010183,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.882206
2951,validation_extract,ML00010183_frag_1,ML00010183,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.882408
2952,validation_extract,ML00001226_frag_0,ML00001226,CHEMBL1256547,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.910630
2953,validation_extract,ML00001226_frag_1,ML00001226,CHEMBL1256547,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.910879
2954,validation_extract,ML00001226_frag_2,ML00001226,CHEMBL1256547,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.911113
2955,validation_extract,ML00001226_frag_3,ML00001226,CHEMBL1256547,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.911327
2956,validation_extract,ML00001226_frag_4,ML00001226,CHEMBL1256547,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.911533
2957,validation_extract,ML00001226_frag_5,ML00001226,CHEMBL1256547,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.911733
2958,validation_extract,ML00001226_frag_6,ML00001226,CHEMBL1256547,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.911939
2959,validation_extract,ML00001226_frag_7,ML00001226,CHEMBL1256547,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.912150
2960,validation_extract,ML00001226_frag_8,ML00001226,CHEMBL1256547,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:20.912356
2961,validation_extract,ML00001226_frag_9,ML00001226,CHEMBL1256547,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.912785
2962,validation_extract,ML00001226_frag_10,ML00001226,CHEMBL1256547,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.912996
2963,validation_extract,ML00001226_frag_11,ML00001226,CHEMBL1256547,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:20.913358
2964,validation_extract,ML00001226_frag_12,ML00001226,CHEMBL1256547,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.913565
2965,validation_extract,ML00004121_frag_0,ML00004121,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:20.979307
2966,validation_extract,ML00004121_frag_1,ML00004121,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.979594
2967,validation_extract,ML00004121_frag_2,ML00004121,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.979836
2968,validation_extract,ML00004121_frag_3,ML00004121,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:20.980060
2969,validation_extract,ML00004121_frag_4,ML00004121,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.980271
2970,validation_extract,ML00004121_frag_5,ML00004121,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:20.980524
2971,validation_extract,ML00004121_frag_6,ML00004121,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:20.980919
2972,validation_extract,ML00004121_frag_7,ML00004121,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.981135
2973,validation_extract,ML00004121_frag_8,ML00004121,,13,[13*]OC(=O)Cc1ccc(Cl)cc1,*OC(=O)Cc1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:55:20.981497
2974,validation_extract,ML00004121_frag_9,ML00004121,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:20.981710
2975,validation_extract,ML00008739_frag_0,ML00008739,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.036602
2976,validation_extract,ML00008739_frag_1,ML00008739,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.036858
2977,validation_extract,ML00008739_frag_2,ML00008739,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.037041
2978,validation_extract,ML00004292_frag_0,ML00004292,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.068334
2979,validation_extract,ML00004292_frag_1,ML00004292,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.068579
2980,validation_extract,ML00004292_frag_2,ML00004292,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.068794
2981,validation_extract,ML00004292_frag_3,ML00004292,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.069042
2982,validation_extract,ML00004292_frag_4,ML00004292,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:21.069313
2983,validation_extract,ML00004292_frag_5,ML00004292,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.069694
2984,validation_extract,ML00004292_frag_6,ML00004292,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.070019
2985,validation_extract,ML00004292_frag_7,ML00004292,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.070453
2986,validation_extract,ML00004292_frag_8,ML00004292,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.070683
2987,validation_extract,ML00004292_frag_9,ML00004292,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.070898
2988,validation_extract,ML00004292_frag_10,ML00004292,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.071109
2989,validation_extract,ML00004292_frag_11,ML00004292,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:21.071318
2990,validation_extract,ML00008391_frag_0,ML00008391,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.133245
2991,validation_extract,ML00008391_frag_1,ML00008391,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.133450
2992,validation_extract,ML00008391_frag_2,ML00008391,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.133616
2993,validation_extract,ML00008391_frag_3,ML00008391,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.133773
2994,validation_extract,ML00000956_frag_0,ML00000956,CHEMBL276217,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.174254
2995,validation_extract,ML00000956_frag_1,ML00000956,CHEMBL276217,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.174566
2996,validation_extract,ML00000956_frag_2,ML00000956,CHEMBL276217,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.174844
2997,validation_extract,ML00000956_frag_3,ML00000956,CHEMBL276217,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.175087
2998,validation_extract,ML00000956_frag_4,ML00000956,CHEMBL276217,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.175323
2999,validation_extract,ML00000956_frag_5,ML00000956,CHEMBL276217,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.175557
3000,validation_extract,ML00000956_frag_6,ML00000956,CHEMBL276217,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:21.175802
3001,validation_extract,ML00000956_frag_7,ML00000956,CHEMBL276217,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.176237
3002,validation_extract,ML00000956_frag_8,ML00000956,CHEMBL276217,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.176551
3003,validation_extract,ML00000956_frag_9,ML00000956,CHEMBL276217,13,[13*]OC(=O)N1C(=O)OC[C@H]1CC(C)C,*OC(=O)N1C(=O)OC[C@H]1CC(C)C,True,1,True,SINGLE,2026-03-19 06:55:21.177239
3004,validation_extract,ML00000956_frag_10,ML00000956,CHEMBL276217,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.177496
3005,validation_extract,ML00001604_frag_0,ML00001604,CHEMBL584552,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.313478
3006,validation_extract,ML00001604_frag_1,ML00001604,CHEMBL584552,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.313779
3007,validation_extract,ML00001604_frag_2,ML00001604,CHEMBL584552,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.314020
3008,validation_extract,ML00001604_frag_3,ML00001604,CHEMBL584552,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.314242
3009,validation_extract,ML00001604_frag_4,ML00001604,CHEMBL584552,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.314463
3010,validation_extract,ML00001604_frag_5,ML00001604,CHEMBL584552,7,[7*]OCC(=O)NCC,*OCC(=O)NCC,True,1,True,SINGLE,2026-03-19 06:55:21.314750
3011,validation_extract,ML00001604_frag_6,ML00001604,CHEMBL584552,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.314968
3012,validation_extract,ML00001604_frag_7,ML00001604,CHEMBL584552,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.315184
3013,validation_extract,ML00001604_frag_8,ML00001604,CHEMBL584552,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.315394
3014,validation_extract,ML00001604_frag_9,ML00001604,CHEMBL584552,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.315809
3015,validation_extract,ML00001604_frag_10,ML00001604,CHEMBL584552,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.316031
3016,validation_extract,ML00001604_frag_11,ML00001604,CHEMBL584552,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:21.316406
3017,validation_extract,ML00001604_frag_12,ML00001604,CHEMBL584552,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.316624
3018,validation_extract,ML00005492_frag_0,ML00005492,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.418566
3019,validation_extract,ML00005492_frag_1,ML00005492,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.418861
3020,validation_extract,ML00005492_frag_2,ML00005492,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.419111
3021,validation_extract,ML00005492_frag_3,ML00005492,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.419742
3022,validation_extract,ML00005492_frag_4,ML00005492,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.420744
3023,validation_extract,ML00005492_frag_5,ML00005492,,7,[7*]=NOCCc1cccs1,*=NOCCc1cccs1,True,1,True,DOUBLE,2026-03-19 06:55:21.421194
3024,validation_extract,ML00005492_frag_6,ML00005492,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.421451
3025,validation_extract,ML00005492_frag_7,ML00005492,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.421692
3026,validation_extract,ML00005492_frag_8,ML00005492,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.421928
3027,validation_extract,ML00005492_frag_9,ML00005492,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.422333
3028,validation_extract,ML00005492_frag_10,ML00005492,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.422570
3029,validation_extract,ML00005492_frag_11,ML00005492,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:21.422983
3030,validation_extract,ML00005492_frag_12,ML00005492,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.423213
3031,validation_extract,ML00009015_frag_0,ML00009015,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.496729
3032,validation_extract,ML00009015_frag_1,ML00009015,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.497080
3033,validation_extract,ML00009015_frag_2,ML00009015,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.497328
3034,validation_extract,ML00009015_frag_3,ML00009015,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.497556
3035,validation_extract,ML00009015_frag_4,ML00009015,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.497777
3036,validation_extract,ML00009015_frag_5,ML00009015,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.498175
3037,validation_extract,ML00009015_frag_6,ML00009015,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.498594
3038,validation_extract,ML00009015_frag_7,ML00009015,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.498844
3039,validation_extract,ML00009015_frag_8,ML00009015,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:21.499317
3040,validation_extract,ML00009015_frag_9,ML00009015,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.499567
3041,validation_extract,ML00002180_frag_0,ML00002180,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.564121
3042,validation_extract,ML00002180_frag_1,ML00002180,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.564392
3043,validation_extract,ML00002180_frag_2,ML00002180,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.564619
3044,validation_extract,ML00002180_frag_3,ML00002180,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.564876
3045,validation_extract,ML00002180_frag_4,ML00002180,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:21.565146
3046,validation_extract,ML00002180_frag_5,ML00002180,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.565479
3047,validation_extract,ML00002180_frag_6,ML00002180,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.565831
3048,validation_extract,ML00002180_frag_7,ML00002180,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.566334
3049,validation_extract,ML00002180_frag_8,ML00002180,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.566575
3050,validation_extract,ML00002180_frag_9,ML00002180,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.566804
3051,validation_extract,ML00002180_frag_10,ML00002180,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.567089
3052,validation_extract,ML00002180_frag_11,ML00002180,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:21.567309
3053,validation_extract,ML00000937_frag_0,ML00000937,CHEMBL416337,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.647634
3054,validation_extract,ML00000937_frag_1,ML00000937,CHEMBL416337,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.647934
3055,validation_extract,ML00000937_frag_2,ML00000937,CHEMBL416337,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.648217
3056,validation_extract,ML00000937_frag_3,ML00000937,CHEMBL416337,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.648447
3057,validation_extract,ML00000937_frag_4,ML00000937,CHEMBL416337,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.648674
3058,validation_extract,ML00000937_frag_5,ML00000937,CHEMBL416337,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.648902
3059,validation_extract,ML00000937_frag_6,ML00000937,CHEMBL416337,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:21.649208
3060,validation_extract,ML00000937_frag_7,ML00000937,CHEMBL416337,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.649689
3061,validation_extract,ML00000937_frag_8,ML00000937,CHEMBL416337,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.649922
3062,validation_extract,ML00000937_frag_9,ML00000937,CHEMBL416337,13,[13*]OC(=O)N1CCN(C)C1=O,*OC(=O)N1CCN(C)C1=O,True,1,True,SINGLE,2026-03-19 06:55:21.650421
3063,validation_extract,ML00000937_frag_10,ML00000937,CHEMBL416337,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.650658
3064,validation_extract,ML00006422_frag_0,ML00006422,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.719147
3065,validation_extract,ML00006422_frag_1,ML00006422,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.720086
3066,validation_extract,ML00006422_frag_2,ML00006422,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.720676
3067,validation_extract,ML00006422_frag_3,ML00006422,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.721148
3068,validation_extract,ML00006422_frag_4,ML00006422,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.721400
3069,validation_extract,ML00006422_frag_5,ML00006422,,7,[7*]=NOCC1CCCCC1,*=NOCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:21.721764
3070,validation_extract,ML00006422_frag_6,ML00006422,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.722001
3071,validation_extract,ML00006422_frag_7,ML00006422,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.722226
3072,validation_extract,ML00006422_frag_8,ML00006422,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.722444
3073,validation_extract,ML00006422_frag_9,ML00006422,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.722836
3074,validation_extract,ML00006422_frag_10,ML00006422,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.723124
3075,validation_extract,ML00006422_frag_11,ML00006422,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:21.723555
3076,validation_extract,ML00006422_frag_12,ML00006422,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.723791
3077,validation_extract,ML00003623_frag_0,ML00003623,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.795238
3078,validation_extract,ML00003623_frag_1,ML00003623,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.795479
3079,validation_extract,ML00003623_frag_2,ML00003623,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.795687
3080,validation_extract,ML00003623_frag_3,ML00003623,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:21.795903
3081,validation_extract,ML00003623_frag_4,ML00003623,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.796103
3082,validation_extract,ML00003623_frag_5,ML00003623,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.796301
3083,validation_extract,ML00003623_frag_6,ML00003623,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.796495
3084,validation_extract,ML00003623_frag_7,ML00003623,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.796686
3085,validation_extract,ML00003623_frag_8,ML00003623,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:21.796978
3086,validation_extract,ML00003623_frag_9,ML00003623,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.797392
3087,validation_extract,ML00003623_frag_10,ML00003623,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.797619
3088,validation_extract,ML00003623_frag_11,ML00003623,,13,[13*]OC(=O)NCCCOCC,*OC(=O)NCCCOCC,True,1,True,SINGLE,2026-03-19 06:55:21.797921
3089,validation_extract,ML00003623_frag_12,ML00003623,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.798132
3090,validation_extract,ML00002317_frag_0,ML00002317,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.871115
3091,validation_extract,ML00002317_frag_1,ML00002317,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.871379
3092,validation_extract,ML00002317_frag_2,ML00002317,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.871603
3093,validation_extract,ML00002317_frag_3,ML00002317,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.871821
3094,validation_extract,ML00002317_frag_4,ML00002317,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.872140
3095,validation_extract,ML00002317_frag_5,ML00002317,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:21.872522
3096,validation_extract,ML00002317_frag_6,ML00002317,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.872756
3097,validation_extract,ML00002317_frag_7,ML00002317,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.873018
3098,validation_extract,ML00002317_frag_8,ML00002317,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.873228
3099,validation_extract,ML00002317_frag_9,ML00002317,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.873605
3100,validation_extract,ML00002317_frag_10,ML00002317,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.873828
3101,validation_extract,ML00002317_frag_11,ML00002317,,13,[13*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:55:21.874192
3102,validation_extract,ML00002317_frag_12,ML00002317,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.874407
3103,validation_extract,ML00002868_frag_0,ML00002868,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:21.965110
3104,validation_extract,ML00002868_frag_1,ML00002868,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.965390
3105,validation_extract,ML00002868_frag_2,ML00002868,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:21.965747
3106,validation_extract,ML00002868_frag_3,ML00002868,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.966214
3107,validation_extract,ML00002868_frag_4,ML00002868,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:21.966523
3108,validation_extract,ML00002868_frag_5,ML00002868,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.966767
3109,validation_extract,ML00002868_frag_6,ML00002868,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.967074
3110,validation_extract,ML00002868_frag_7,ML00002868,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:21.967559
3111,validation_extract,ML00002868_frag_8,ML00002868,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.967836
3112,validation_extract,ML00002868_frag_9,ML00002868,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:21.968190
3113,validation_extract,ML00002868_frag_10,ML00002868,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:21.968437
3114,validation_extract,ML00007873_frag_0,ML00007873,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.032383
3115,validation_extract,ML00007873_frag_1,ML00007873,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.032560
3116,validation_extract,ML00005356_frag_0,ML00005356,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.075571
3117,validation_extract,ML00005356_frag_1,ML00005356,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.075945
3118,validation_extract,ML00005356_frag_2,ML00005356,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.076297
3119,validation_extract,ML00005356_frag_3,ML00005356,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.076583
3120,validation_extract,ML00005356_frag_4,ML00005356,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.076956
3121,validation_extract,ML00005356_frag_5,ML00005356,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.077247
3122,validation_extract,ML00005356_frag_6,ML00005356,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.077522
3123,validation_extract,ML00005356_frag_7,ML00005356,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.077848
3124,validation_extract,ML00005356_frag_8,ML00005356,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.078202
3125,validation_extract,ML00005356_frag_9,ML00005356,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.078677
3126,validation_extract,ML00005356_frag_10,ML00005356,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.078970
3127,validation_extract,ML00005356_frag_11,ML00005356,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CCCc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4CC)CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CCCc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4CC)CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:22.079817
3128,validation_extract,ML00005356_frag_12,ML00005356,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.080115
3129,validation_extract,ML00009647_frag_0,ML00009647,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.166989
3130,validation_extract,ML00009647_frag_1,ML00009647,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.167239
3131,validation_extract,ML00009647_frag_2,ML00009647,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.167447
3132,validation_extract,ML00009647_frag_3,ML00009647,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.167650
3133,validation_extract,ML00009647_frag_4,ML00009647,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.167936
3134,validation_extract,ML00009647_frag_5,ML00009647,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.168156
3135,validation_extract,ML00009647_frag_6,ML00009647,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.168412
3136,validation_extract,ML00009647_frag_7,ML00009647,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.168639
3137,validation_extract,ML00009647_frag_8,ML00009647,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.168866
3138,validation_extract,ML00009647_frag_9,ML00009647,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.169316
3139,validation_extract,ML00009647_frag_10,ML00009647,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.170265
3140,validation_extract,ML00009647_frag_11,ML00009647,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:22.170827
3141,validation_extract,ML00009647_frag_12,ML00009647,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.171180
3142,validation_extract,ML00000197_frag_0,ML00000197,CHEMBL1315430,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.244164
3143,validation_extract,ML00000197_frag_1,ML00000197,CHEMBL1315430,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.244442
3144,validation_extract,ML00000197_frag_2,ML00000197,CHEMBL1315430,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.244646
3145,validation_extract,ML00000197_frag_3,ML00000197,CHEMBL1315430,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.244851
3146,validation_extract,ML00000197_frag_4,ML00000197,CHEMBL1315430,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.245057
3147,validation_extract,ML00000197_frag_5,ML00000197,CHEMBL1315430,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.245257
3148,validation_extract,ML00000197_frag_6,ML00000197,CHEMBL1315430,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.245454
3149,validation_extract,ML00000197_frag_7,ML00000197,CHEMBL1315430,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.245647
3150,validation_extract,ML00000197_frag_8,ML00000197,CHEMBL1315430,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.245855
3151,validation_extract,ML00000197_frag_9,ML00000197,CHEMBL1315430,11,[11*]O[C@@H]1OC(C)CC(N(C)C)C1O,*O[C@@H]1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:22.246297
3152,validation_extract,ML00000197_frag_10,ML00000197,CHEMBL1315430,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.246533
3153,validation_extract,ML00000197_frag_11,ML00000197,CHEMBL1315430,13,[13*]O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,*O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:22.246889
3154,validation_extract,ML00000197_frag_12,ML00000197,CHEMBL1315430,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.247107
3155,validation_extract,ML00004842_frag_0,ML00004842,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.321065
3156,validation_extract,ML00004842_frag_1,ML00004842,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.321412
3157,validation_extract,ML00004842_frag_2,ML00004842,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.321693
3158,validation_extract,ML00004842_frag_3,ML00004842,,7,[7*]=NOC/C=C/c1ccc(NC(=O)Cc2ccccn2)nc1,*=NOC/C=C/c1ccc(NC(=O)Cc2ccccn2)nc1,True,1,True,DOUBLE,2026-03-19 06:55:22.322338
3159,validation_extract,ML00004842_frag_4,ML00004842,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.322623
3160,validation_extract,ML00004842_frag_5,ML00004842,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.322953
3161,validation_extract,ML00004842_frag_6,ML00004842,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.323236
3162,validation_extract,ML00004842_frag_7,ML00004842,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.323637
3163,validation_extract,ML00004842_frag_8,ML00004842,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.323960
3164,validation_extract,ML00004842_frag_9,ML00004842,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:22.324374
3165,validation_extract,ML00004842_frag_10,ML00004842,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.324641
3166,validation_extract,ML00004466_frag_0,ML00004466,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.391429
3167,validation_extract,ML00004466_frag_1,ML00004466,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.391715
3168,validation_extract,ML00004466_frag_2,ML00004466,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.391976
3169,validation_extract,ML00004466_frag_3,ML00004466,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.392232
3170,validation_extract,ML00004466_frag_4,ML00004466,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.392482
3171,validation_extract,ML00004466_frag_5,ML00004466,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.392745
3172,validation_extract,ML00004466_frag_6,ML00004466,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.393126
3173,validation_extract,ML00004466_frag_7,ML00004466,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.393454
3174,validation_extract,ML00004466_frag_8,ML00004466,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.393742
3175,validation_extract,ML00004466_frag_9,ML00004466,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.394196
3176,validation_extract,ML00004466_frag_10,ML00004466,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.394500
3177,validation_extract,ML00004466_frag_11,ML00004466,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(C)cc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(C)cc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:22.395259
3178,validation_extract,ML00004466_frag_12,ML00004466,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.395537
3179,validation_extract,ML00001810_frag_0,ML00001810,CHEMBL4068569,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.466277
3180,validation_extract,ML00001810_frag_1,ML00001810,CHEMBL4068569,6,[6*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:22.466464
3181,validation_extract,ML00001810_frag_2,ML00001810,CHEMBL4068569,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.466634
3182,validation_extract,ML00001810_frag_3,ML00001810,CHEMBL4068569,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.466790
3183,validation_extract,ML00001810_frag_4,ML00001810,CHEMBL4068569,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.466943
3184,validation_extract,ML00005902_frag_0,ML00005902,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.509673
3185,validation_extract,ML00005902_frag_1,ML00005902,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.509946
3186,validation_extract,ML00005902_frag_2,ML00005902,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.510219
3187,validation_extract,ML00005902_frag_3,ML00005902,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:55:22.510617
3188,validation_extract,ML00005902_frag_4,ML00005902,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.510856
3189,validation_extract,ML00005902_frag_5,ML00005902,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.511096
3190,validation_extract,ML00005902_frag_6,ML00005902,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.511335
3191,validation_extract,ML00005902_frag_7,ML00005902,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.511741
3192,validation_extract,ML00005902_frag_8,ML00005902,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.512036
3193,validation_extract,ML00005902_frag_9,ML00005902,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:55:22.512426
3194,validation_extract,ML00005902_frag_10,ML00005902,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.512669
3195,validation_extract,ML00002246_frag_0,ML00002246,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.586483
3196,validation_extract,ML00002246_frag_1,ML00002246,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.587466
3197,validation_extract,ML00002246_frag_2,ML00002246,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.587783
3198,validation_extract,ML00002246_frag_3,ML00002246,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.588136
3199,validation_extract,ML00002246_frag_4,ML00002246,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.588436
3200,validation_extract,ML00002246_frag_5,ML00002246,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.588683
3201,validation_extract,ML00002246_frag_6,ML00002246,,10,[10*]OC/C=C/c1cccc2cccnc12,*OC/C=C/c1cccc2cccnc12,True,1,True,SINGLE,2026-03-19 06:55:22.589223
3202,validation_extract,ML00002246_frag_7,ML00002246,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.589625
3203,validation_extract,ML00002246_frag_8,ML00002246,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.589858
3204,validation_extract,ML00002246_frag_9,ML00002246,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.590181
3205,validation_extract,ML00002246_frag_10,ML00002246,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.590415
3206,validation_extract,ML00005849_frag_0,ML00005849,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.660596
3207,validation_extract,ML00005849_frag_1,ML00005849,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.660903
3208,validation_extract,ML00005849_frag_2,ML00005849,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.661150
3209,validation_extract,ML00005849_frag_3,ML00005849,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.661429
3210,validation_extract,ML00005849_frag_4,ML00005849,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:22.661937
3211,validation_extract,ML00005849_frag_5,ML00005849,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.662257
3212,validation_extract,ML00005849_frag_6,ML00005849,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.662488
3213,validation_extract,ML00005849_frag_7,ML00005849,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.662941
3214,validation_extract,ML00005849_frag_8,ML00005849,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.663175
3215,validation_extract,ML00005849_frag_9,ML00005849,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.663408
3216,validation_extract,ML00005849_frag_10,ML00005849,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.663640
3217,validation_extract,ML00005849_frag_11,ML00005849,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:22.663867
3218,validation_extract,ML00003517_frag_0,ML00003517,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.734796
3219,validation_extract,ML00003517_frag_1,ML00003517,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.735017
3220,validation_extract,ML00003517_frag_2,ML00003517,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.735225
3221,validation_extract,ML00003517_frag_3,ML00003517,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.735438
3222,validation_extract,ML00003517_frag_4,ML00003517,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.735641
3223,validation_extract,ML00003517_frag_5,ML00003517,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.735845
3224,validation_extract,ML00003517_frag_6,ML00003517,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.736055
3225,validation_extract,ML00003517_frag_7,ML00003517,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.736404
3226,validation_extract,ML00003517_frag_8,ML00003517,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.736683
3227,validation_extract,ML00003517_frag_9,ML00003517,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.737175
3228,validation_extract,ML00003517_frag_10,ML00003517,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.737390
3229,validation_extract,ML00003517_frag_11,ML00003517,,13,[13*]OC(=O)NCc1ccc(Br)cc1,*OC(=O)NCc1ccc(Br)cc1,True,1,True,SINGLE,2026-03-19 06:55:22.737759
3230,validation_extract,ML00003517_frag_12,ML00003517,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.737969
3231,validation_extract,ML00002154_frag_0,ML00002154,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.810662
3232,validation_extract,ML00002154_frag_1,ML00002154,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.810949
3233,validation_extract,ML00002154_frag_2,ML00002154,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.811195
3234,validation_extract,ML00002154_frag_3,ML00002154,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.811420
3235,validation_extract,ML00002154_frag_4,ML00002154,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.811635
3236,validation_extract,ML00002154_frag_5,ML00002154,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.812181
3237,validation_extract,ML00002154_frag_6,ML00002154,,10,[10*]OC/C=C/c1cccc2ncccc12,*OC/C=C/c1cccc2ncccc12,True,1,True,SINGLE,2026-03-19 06:55:22.812787
3238,validation_extract,ML00002154_frag_7,ML00002154,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.813186
3239,validation_extract,ML00002154_frag_8,ML00002154,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.813413
3240,validation_extract,ML00002154_frag_9,ML00002154,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.813631
3241,validation_extract,ML00002154_frag_10,ML00002154,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.813839
3242,validation_extract,ML00004841_frag_0,ML00004841,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.880397
3243,validation_extract,ML00004841_frag_1,ML00004841,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.880716
3244,validation_extract,ML00004841_frag_2,ML00004841,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.881001
3245,validation_extract,ML00004841_frag_3,ML00004841,,7,[7*]=NOC/C=C/c1ccnc(NC(=O)Cc2ccccn2)c1,*=NOC/C=C/c1ccnc(NC(=O)Cc2ccccn2)c1,True,1,True,DOUBLE,2026-03-19 06:55:22.881584
3246,validation_extract,ML00004841_frag_4,ML00004841,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.881852
3247,validation_extract,ML00004841_frag_5,ML00004841,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.882114
3248,validation_extract,ML00004841_frag_6,ML00004841,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:22.882379
3249,validation_extract,ML00004841_frag_7,ML00004841,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.882791
3250,validation_extract,ML00004841_frag_8,ML00004841,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.883038
3251,validation_extract,ML00004841_frag_9,ML00004841,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:22.883418
3252,validation_extract,ML00004841_frag_10,ML00004841,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.883663
3253,validation_extract,ML00001786_frag_0,ML00001786,CHEMBL3967300,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.946023
3254,validation_extract,ML00001786_frag_1,ML00001786,CHEMBL3967300,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.946249
3255,validation_extract,ML00001786_frag_2,ML00001786,CHEMBL3967300,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:22.946647
3256,validation_extract,ML00001786_frag_3,ML00001786,CHEMBL3967300,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.946866
3257,validation_extract,ML00001786_frag_4,ML00001786,CHEMBL3967300,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.947134
3258,validation_extract,ML00004794_frag_0,ML00004794,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:22.993255
3259,validation_extract,ML00004794_frag_1,ML00004794,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.993578
3260,validation_extract,ML00004794_frag_2,ML00004794,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.993850
3261,validation_extract,ML00004794_frag_3,ML00004794,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.994098
3262,validation_extract,ML00004794_frag_4,ML00004794,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.994362
3263,validation_extract,ML00004794_frag_5,ML00004794,,7,[7*]=NOCCCCCCCCCCCCCCCC,*=NOCCCCCCCCCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:55:22.994778
3264,validation_extract,ML00004794_frag_6,ML00004794,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.995030
3265,validation_extract,ML00004794_frag_7,ML00004794,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.995267
3266,validation_extract,ML00004794_frag_8,ML00004794,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:22.995496
3267,validation_extract,ML00004794_frag_9,ML00004794,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:22.995906
3268,validation_extract,ML00004794_frag_10,ML00004794,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.996160
3269,validation_extract,ML00004794_frag_11,ML00004794,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:22.997070
3270,validation_extract,ML00004794_frag_12,ML00004794,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:22.997706
3271,validation_extract,ML00010253_frag_0,ML00010253,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.074447
3272,validation_extract,ML00010253_frag_1,ML00010253,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.074665
3273,validation_extract,ML00006079_frag_0,ML00006079,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.104266
3274,validation_extract,ML00006079_frag_1,ML00006079,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.104571
3275,validation_extract,ML00006079_frag_2,ML00006079,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.104858
3276,validation_extract,ML00006079_frag_3,ML00006079,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.105087
3277,validation_extract,ML00006079_frag_4,ML00006079,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.105318
3278,validation_extract,ML00006079_frag_5,ML00006079,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.105546
3279,validation_extract,ML00006079_frag_6,ML00006079,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.105793
3280,validation_extract,ML00006079_frag_7,ML00006079,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.106202
3281,validation_extract,ML00006079_frag_8,ML00006079,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.106433
3282,validation_extract,ML00006079_frag_9,ML00006079,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:23.106793
3283,validation_extract,ML00006079_frag_10,ML00006079,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.107024
3284,validation_extract,ML00009275_frag_0,ML00009275,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.169002
3285,validation_extract,ML00009275_frag_1,ML00009275,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.169223
3286,validation_extract,ML00009275_frag_2,ML00009275,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.170463
3287,validation_extract,ML00009275_frag_3,ML00009275,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.170871
3288,validation_extract,ML00009275_frag_4,ML00009275,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.171109
3289,validation_extract,ML00009275_frag_5,ML00009275,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.171320
3290,validation_extract,ML00009275_frag_6,ML00009275,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.171535
3291,validation_extract,ML00009275_frag_7,ML00009275,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OCC=C)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OCC=C)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.171971
3292,validation_extract,ML00009275_frag_8,ML00009275,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.172180
3293,validation_extract,ML00009275_frag_9,ML00009275,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.172381
3294,validation_extract,ML00009275_frag_10,ML00009275,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.172576
3295,validation_extract,ML00010622_frag_0,ML00010622,,3,[3*]C=CC#C/C=C/C(C)(C)[C@H](O)c1cccc(O)c1Br,*C=CC#C/C=C/C(C)(C)[C@H](O)c1cccc(O)c1Br,True,1,True,SINGLE,2026-03-19 06:55:23.237448
3296,validation_extract,ML00010622_frag_1,ML00010622,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.237665
3297,validation_extract,ML00010622_frag_2,ML00010622,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.237861
3298,validation_extract,ML00010622_frag_3,ML00010622,,9,[9*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:55:23.238088
3299,validation_extract,ML00010622_frag_4,ML00010622,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.238272
3300,validation_extract,ML00010793_frag_0,ML00010793,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.277826
3301,validation_extract,ML00010793_frag_1,ML00010793,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.278062
3302,validation_extract,ML00002651_frag_0,ML00002651,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.308806
3303,validation_extract,ML00002651_frag_1,ML00002651,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.309069
3304,validation_extract,ML00002651_frag_2,ML00002651,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.309319
3305,validation_extract,ML00002651_frag_3,ML00002651,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.309525
3306,validation_extract,ML00002651_frag_4,ML00002651,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.309728
3307,validation_extract,ML00002651_frag_5,ML00002651,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.309933
3308,validation_extract,ML00002651_frag_6,ML00002651,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.310174
3309,validation_extract,ML00002651_frag_7,ML00002651,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.310555
3310,validation_extract,ML00002651_frag_8,ML00002651,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.310771
3311,validation_extract,ML00002651_frag_9,ML00002651,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.310979
3312,validation_extract,ML00002651_frag_10,ML00002651,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.311183
3313,validation_extract,ML00004429_frag_0,ML00004429,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.372428
3314,validation_extract,ML00004429_frag_1,ML00004429,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.372712
3315,validation_extract,ML00004429_frag_2,ML00004429,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.372962
3316,validation_extract,ML00004429_frag_3,ML00004429,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.373208
3317,validation_extract,ML00004429_frag_4,ML00004429,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.373444
3318,validation_extract,ML00004429_frag_5,ML00004429,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:23.373859
3319,validation_extract,ML00004429_frag_6,ML00004429,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.374108
3320,validation_extract,ML00004429_frag_7,ML00004429,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.374351
3321,validation_extract,ML00004429_frag_8,ML00004429,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.374588
3322,validation_extract,ML00004429_frag_9,ML00004429,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.375001
3323,validation_extract,ML00004429_frag_10,ML00004429,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.375241
3324,validation_extract,ML00004429_frag_11,ML00004429,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:23.375731
3325,validation_extract,ML00004429_frag_12,ML00004429,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.375979
3326,validation_extract,ML00009220_frag_0,ML00009220,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.447823
3327,validation_extract,ML00009220_frag_1,ML00009220,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.448085
3328,validation_extract,ML00009220_frag_2,ML00009220,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.448306
3329,validation_extract,ML00009220_frag_3,ML00009220,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.448511
3330,validation_extract,ML00009220_frag_4,ML00009220,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.448697
3331,validation_extract,ML00009220_frag_5,ML00009220,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.448892
3332,validation_extract,ML00009220_frag_6,ML00009220,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.449254
3333,validation_extract,ML00009220_frag_7,ML00009220,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.449444
3334,validation_extract,ML00009220_frag_8,ML00009220,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.449626
3335,validation_extract,ML00009644_frag_0,ML00009644,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.506523
3336,validation_extract,ML00009644_frag_1,ML00009644,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.506754
3337,validation_extract,ML00009644_frag_2,ML00009644,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.506963
3338,validation_extract,ML00009644_frag_3,ML00009644,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.507162
3339,validation_extract,ML00009644_frag_4,ML00009644,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.507356
3340,validation_extract,ML00009644_frag_5,ML00009644,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:23.507571
3341,validation_extract,ML00009644_frag_6,ML00009644,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.507764
3342,validation_extract,ML00009644_frag_7,ML00009644,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.507952
3343,validation_extract,ML00009644_frag_8,ML00009644,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.508153
3344,validation_extract,ML00009644_frag_9,ML00009644,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.508513
3345,validation_extract,ML00009644_frag_10,ML00009644,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.508711
3346,validation_extract,ML00009644_frag_11,ML00009644,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:23.509027
3347,validation_extract,ML00009644_frag_12,ML00009644,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.509225
3348,validation_extract,ML00009811_frag_0,ML00009811,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.584312
3349,validation_extract,ML00009811_frag_1,ML00009811,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.584600
3350,validation_extract,ML00009811_frag_2,ML00009811,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.584849
3351,validation_extract,ML00009811_frag_3,ML00009811,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.585063
3352,validation_extract,ML00009811_frag_4,ML00009811,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.585269
3353,validation_extract,ML00009811_frag_5,ML00009811,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.585473
3354,validation_extract,ML00009811_frag_6,ML00009811,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.585688
3355,validation_extract,ML00009811_frag_7,ML00009811,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.586669
3356,validation_extract,ML00009811_frag_8,ML00009811,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.587280
3357,validation_extract,ML00009811_frag_9,ML00009811,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.587546
3358,validation_extract,ML00009811_frag_10,ML00009811,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.587780
3359,validation_extract,ML00006389_frag_0,ML00006389,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.648543
3360,validation_extract,ML00006389_frag_1,ML00006389,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.648887
3361,validation_extract,ML00006389_frag_2,ML00006389,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.649134
3362,validation_extract,ML00006389_frag_3,ML00006389,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.649365
3363,validation_extract,ML00006389_frag_4,ML00006389,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.649591
3364,validation_extract,ML00006389_frag_5,ML00006389,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.649819
3365,validation_extract,ML00006389_frag_6,ML00006389,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.650040
3366,validation_extract,ML00006389_frag_7,ML00006389,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.650263
3367,validation_extract,ML00006389_frag_8,ML00006389,,10,[10*]OCCNCc1ccccc1,*OCCNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:23.650626
3368,validation_extract,ML00006389_frag_9,ML00006389,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.651015
3369,validation_extract,ML00006389_frag_10,ML00006389,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.651246
3370,validation_extract,ML00006389_frag_11,ML00006389,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:23.651625
3371,validation_extract,ML00006389_frag_12,ML00006389,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.651855
3372,validation_extract,ML00005945_frag_0,ML00005945,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.721262
3373,validation_extract,ML00005945_frag_1,ML00005945,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.721563
3374,validation_extract,ML00005945_frag_2,ML00005945,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.721844
3375,validation_extract,ML00005945_frag_3,ML00005945,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.722072
3376,validation_extract,ML00005945_frag_4,ML00005945,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.722295
3377,validation_extract,ML00005945_frag_5,ML00005945,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.722514
3378,validation_extract,ML00005945_frag_6,ML00005945,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.722744
3379,validation_extract,ML00005945_frag_7,ML00005945,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.723138
3380,validation_extract,ML00005945_frag_8,ML00005945,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.723359
3381,validation_extract,ML00005945_frag_9,ML00005945,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.723575
3382,validation_extract,ML00005945_frag_10,ML00005945,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.723788
3383,validation_extract,ML00008699_frag_0,ML00008699,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:23.798627
3384,validation_extract,ML00008699_frag_1,ML00008699,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.799201
3385,validation_extract,ML00008699_frag_2,ML00008699,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.799604
3386,validation_extract,ML00008699_frag_3,ML00008699,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.799951
3387,validation_extract,ML00007935_frag_0,ML00007935,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.839772
3388,validation_extract,ML00007935_frag_1,ML00007935,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.839978
3389,validation_extract,ML00007935_frag_2,ML00007935,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.840189
3390,validation_extract,ML00006355_frag_0,ML00006355,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.876875
3391,validation_extract,ML00006355_frag_1,ML00006355,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.877236
3392,validation_extract,ML00006355_frag_2,ML00006355,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.877543
3393,validation_extract,ML00006355_frag_3,ML00006355,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.877796
3394,validation_extract,ML00006355_frag_4,ML00006355,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.878031
3395,validation_extract,ML00006355_frag_5,ML00006355,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.878260
3396,validation_extract,ML00006355_frag_6,ML00006355,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:23.878500
3397,validation_extract,ML00006355_frag_7,ML00006355,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.878978
3398,validation_extract,ML00006355_frag_8,ML00006355,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.879227
3399,validation_extract,ML00006355_frag_9,ML00006355,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:23.879470
3400,validation_extract,ML00006355_frag_10,ML00006355,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.879795
3401,validation_extract,ML00005491_frag_0,ML00005491,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:23.955324
3402,validation_extract,ML00005491_frag_1,ML00005491,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.955616
3403,validation_extract,ML00005491_frag_2,ML00005491,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.955861
3404,validation_extract,ML00005491_frag_3,ML00005491,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.956131
3405,validation_extract,ML00005491_frag_4,ML00005491,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.956583
3406,validation_extract,ML00005491_frag_5,ML00005491,,7,[7*]=NOCOc1ccc(OC)cc1,*=NOCOc1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:55:23.957511
3407,validation_extract,ML00005491_frag_6,ML00005491,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.957806
3408,validation_extract,ML00005491_frag_7,ML00005491,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.958142
3409,validation_extract,ML00005491_frag_8,ML00005491,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:23.958445
3410,validation_extract,ML00005491_frag_9,ML00005491,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:23.959229
3411,validation_extract,ML00005491_frag_10,ML00005491,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.959493
3412,validation_extract,ML00005491_frag_11,ML00005491,,13,[13*]O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:23.959897
3413,validation_extract,ML00005491_frag_12,ML00005491,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:23.960236
3414,validation_extract,ML00006046_frag_0,ML00006046,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:24.107268
3415,validation_extract,ML00006046_frag_1,ML00006046,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.107572
3416,validation_extract,ML00006046_frag_2,ML00006046,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.107917
3417,validation_extract,ML00006046_frag_3,ML00006046,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.108255
3418,validation_extract,ML00006046_frag_4,ML00006046,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.108553
3419,validation_extract,ML00006046_frag_5,ML00006046,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.108823
3420,validation_extract,ML00006046_frag_6,ML00006046,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.109156
3421,validation_extract,ML00006046_frag_7,ML00006046,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.109437
3422,validation_extract,ML00006046_frag_8,ML00006046,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:24.109708
3423,validation_extract,ML00006046_frag_9,ML00006046,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:24.110141
3424,validation_extract,ML00006046_frag_10,ML00006046,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.110393
3425,validation_extract,ML00006046_frag_11,ML00006046,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)/N=C/CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)/N=C/CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:24.111885
3426,validation_extract,ML00006046_frag_12,ML00006046,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.112141
3427,validation_extract,ML00006856_frag_0,ML00006856,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.295884
3428,validation_extract,ML00006856_frag_1,ML00006856,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.296380
3429,validation_extract,ML00002588_frag_0,ML00002588,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:24.336461
3430,validation_extract,ML00002588_frag_1,ML00002588,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.337109
3431,validation_extract,ML00002588_frag_2,ML00002588,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.337978
3432,validation_extract,ML00002588_frag_3,ML00002588,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.338274
3433,validation_extract,ML00002588_frag_4,ML00002588,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.338505
3434,validation_extract,ML00002588_frag_5,ML00002588,,7,[7*]N(C)C(C)C,*N(C)C(C)C,True,1,True,SINGLE,2026-03-19 06:55:24.338782
3435,validation_extract,ML00002588_frag_6,ML00002588,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.339011
3436,validation_extract,ML00002588_frag_7,ML00002588,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.339223
3437,validation_extract,ML00002588_frag_8,ML00002588,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.339435
3438,validation_extract,ML00002588_frag_9,ML00002588,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:24.339790
3439,validation_extract,ML00002588_frag_10,ML00002588,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.340001
3440,validation_extract,ML00002588_frag_11,ML00002588,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:24.340344
3441,validation_extract,ML00002588_frag_12,ML00002588,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.340556
3442,validation_extract,ML00008447_frag_0,ML00008447,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.422158
3443,validation_extract,ML00008447_frag_1,ML00008447,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.422365
3444,validation_extract,ML00004276_frag_0,ML00004276,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:24.468456
3445,validation_extract,ML00004276_frag_1,ML00004276,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.468717
3446,validation_extract,ML00004276_frag_2,ML00004276,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.468947
3447,validation_extract,ML00004276_frag_3,ML00004276,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.469164
3448,validation_extract,ML00004276_frag_4,ML00004276,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.469439
3449,validation_extract,ML00004276_frag_5,ML00004276,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.469696
3450,validation_extract,ML00004276_frag_6,ML00004276,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.469926
3451,validation_extract,ML00004276_frag_7,ML00004276,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.470153
3452,validation_extract,ML00004276_frag_8,ML00004276,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:24.470375
3453,validation_extract,ML00004276_frag_9,ML00004276,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:24.471223
3454,validation_extract,ML00004276_frag_10,ML00004276,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.471596
3455,validation_extract,ML00004276_frag_11,ML00004276,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:55:24.472316
3456,validation_extract,ML00004276_frag_12,ML00004276,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.472905
3457,validation_extract,ML00002358_frag_0,ML00002358,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:24.550611
3458,validation_extract,ML00002358_frag_1,ML00002358,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.550958
3459,validation_extract,ML00002358_frag_2,ML00002358,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.551246
3460,validation_extract,ML00002358_frag_3,ML00002358,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.551471
3461,validation_extract,ML00002358_frag_4,ML00002358,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.551695
3462,validation_extract,ML00002358_frag_5,ML00002358,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.551979
3463,validation_extract,ML00002358_frag_6,ML00002358,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:24.552273
3464,validation_extract,ML00002358_frag_7,ML00002358,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:24.552743
3465,validation_extract,ML00002358_frag_8,ML00002358,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.553009
3466,validation_extract,ML00002358_frag_9,ML00002358,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.553281
3467,validation_extract,ML00006792_frag_0,ML00006792,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.619173
3468,validation_extract,ML00006792_frag_1,ML00006792,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.619426
3469,validation_extract,ML00009736_frag_0,ML00009736,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.646135
3470,validation_extract,ML00009736_frag_1,ML00009736,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.646361
3471,validation_extract,ML00000585_frag_0,ML00000585,CHEMBL83070,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.753990
3472,validation_extract,ML00000585_frag_1,ML00000585,CHEMBL83070,11,[11*]=NOCC(=O)N1CCCCCC1,*=NOCC(=O)N1CCCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:24.754475
3473,validation_extract,ML00003340_frag_0,ML00003340,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:24.801033
3474,validation_extract,ML00003340_frag_1,ML00003340,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.801278
3475,validation_extract,ML00003340_frag_2,ML00003340,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.801483
3476,validation_extract,ML00003340_frag_3,ML00003340,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.801726
3477,validation_extract,ML00003340_frag_4,ML00003340,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.802002
3478,validation_extract,ML00003340_frag_5,ML00003340,,7,[7*]=NOCCNCCN1CCCC1,*=NOCCNCCN1CCCC1,True,1,True,DOUBLE,2026-03-19 06:55:24.802390
3479,validation_extract,ML00003340_frag_6,ML00003340,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.802615
3480,validation_extract,ML00003340_frag_7,ML00003340,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.802827
3481,validation_extract,ML00003340_frag_8,ML00003340,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:24.803049
3482,validation_extract,ML00003340_frag_9,ML00003340,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:24.803505
3483,validation_extract,ML00003340_frag_10,ML00003340,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.803886
3484,validation_extract,ML00003340_frag_11,ML00003340,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.804145
3485,validation_extract,ML00003340_frag_12,ML00003340,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.804370
3486,validation_extract,ML00005391_frag_0,ML00005391,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:24.872719
3487,validation_extract,ML00005391_frag_1,ML00005391,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.873042
3488,validation_extract,ML00005391_frag_2,ML00005391,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.873329
3489,validation_extract,ML00005391_frag_3,ML00005391,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:24.873606
3490,validation_extract,ML00005391_frag_4,ML00005391,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.873880
3491,validation_extract,ML00005391_frag_5,ML00005391,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.874170
3492,validation_extract,ML00005391_frag_6,ML00005391,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.874456
3493,validation_extract,ML00005391_frag_7,ML00005391,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.874733
3494,validation_extract,ML00005391_frag_8,ML00005391,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:24.875019
3495,validation_extract,ML00005391_frag_9,ML00005391,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:24.875468
3496,validation_extract,ML00005391_frag_10,ML00005391,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.875748
3497,validation_extract,ML00005391_frag_11,ML00005391,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CCCc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4C3CC3)CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CCCc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4C3CC3)CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:24.876599
3498,validation_extract,ML00005391_frag_12,ML00005391,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.876902
3499,validation_extract,ML00002662_frag_0,ML00002662,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.946675
3500,validation_extract,ML00002662_frag_1,ML00002662,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.947009
3501,validation_extract,ML00002662_frag_2,ML00002662,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:24.947308
3502,validation_extract,ML00002662_frag_3,ML00002662,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.947535
3503,validation_extract,ML00002662_frag_4,ML00002662,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:24.947750
3504,validation_extract,ML00002662_frag_5,ML00002662,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.948068
3505,validation_extract,ML00002662_frag_6,ML00002662,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:24.948528
3506,validation_extract,ML00002662_frag_7,ML00002662,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.948767
3507,validation_extract,ML00002662_frag_8,ML00002662,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:24.949169
3508,validation_extract,ML00002662_frag_9,ML00002662,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:24.949503
3509,validation_extract,ML00007549_frag_0,ML00007549,,3,[3*]CC(=C)CCC[C@@H](O)C[C@H](C)O,*CC(=C)CCC[C@@H](O)C[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:25.008133
3510,validation_extract,ML00007549_frag_1,ML00007549,,5,[5*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:55:25.008346
3511,validation_extract,ML00007549_frag_2,ML00007549,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.008521
3512,validation_extract,ML00007549_frag_3,ML00007549,,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.008688
3513,validation_extract,ML00007549_frag_4,ML00007549,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.008850
3514,validation_extract,ML00009016_frag_0,ML00009016,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.052430
3515,validation_extract,ML00009016_frag_1,ML00009016,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.052655
3516,validation_extract,ML00009016_frag_2,ML00009016,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.053056
3517,validation_extract,ML00009016_frag_3,ML00009016,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.053321
3518,validation_extract,ML00009016_frag_4,ML00009016,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.053574
3519,validation_extract,ML00009016_frag_5,ML00009016,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.053791
3520,validation_extract,ML00009016_frag_6,ML00009016,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.054225
3521,validation_extract,ML00009016_frag_7,ML00009016,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.054458
3522,validation_extract,ML00009016_frag_8,ML00009016,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.054799
3523,validation_extract,ML00009016_frag_9,ML00009016,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.055090
3524,validation_extract,ML00004377_frag_0,ML00004377,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.111724
3525,validation_extract,ML00004377_frag_1,ML00004377,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.112114
3526,validation_extract,ML00004377_frag_2,ML00004377,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.112385
3527,validation_extract,ML00004377_frag_3,ML00004377,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.112624
3528,validation_extract,ML00004377_frag_4,ML00004377,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.112873
3529,validation_extract,ML00004377_frag_5,ML00004377,,7,[7*]=NOCCNCCCOCCOCCOCCCNc1ccc(Oc2ccccc2)cc1,*=NOCCNCCCOCCOCCOCCCNc1ccc(Oc2ccccc2)cc1,True,1,True,DOUBLE,2026-03-19 06:55:25.113591
3530,validation_extract,ML00004377_frag_6,ML00004377,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.113877
3531,validation_extract,ML00004377_frag_7,ML00004377,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.114169
3532,validation_extract,ML00004377_frag_8,ML00004377,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:25.114429
3533,validation_extract,ML00004377_frag_9,ML00004377,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.114849
3534,validation_extract,ML00004377_frag_10,ML00004377,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.115142
3535,validation_extract,ML00004377_frag_11,ML00004377,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.115388
3536,validation_extract,ML00004377_frag_12,ML00004377,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.115631
3537,validation_extract,ML00008449_frag_0,ML00008449,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.195196
3538,validation_extract,ML00008449_frag_1,ML00008449,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.195425
3539,validation_extract,ML00008449_frag_2,ML00008449,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.195597
3540,validation_extract,ML00008449_frag_3,ML00008449,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.195751
3541,validation_extract,ML00008449_frag_4,ML00008449,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.195932
3542,validation_extract,ML00008449_frag_5,ML00008449,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.196133
3543,validation_extract,ML00008449_frag_6,ML00008449,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.196305
3544,validation_extract,ML00008449_frag_7,ML00008449,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.196469
3545,validation_extract,ML00000995_frag_0,ML00000995,CHEMBL528543,3,[3*][C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:25.243568
3546,validation_extract,ML00000995_frag_1,ML00000995,CHEMBL528543,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.243781
3547,validation_extract,ML00000995_frag_2,ML00000995,CHEMBL528543,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.243971
3548,validation_extract,ML00000995_frag_3,ML00000995,CHEMBL528543,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.244146
3549,validation_extract,ML00000995_frag_4,ML00000995,CHEMBL528543,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.244319
3550,validation_extract,ML00001676_frag_0,ML00001676,CHEMBL1095163,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.282986
3551,validation_extract,ML00001676_frag_1,ML00001676,CHEMBL1095163,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.283198
3552,validation_extract,ML00001676_frag_2,ML00001676,CHEMBL1095163,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.283388
3553,validation_extract,ML00001676_frag_3,ML00001676,CHEMBL1095163,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.283557
3554,validation_extract,ML00001676_frag_4,ML00001676,CHEMBL1095163,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.283721
3555,validation_extract,ML00001710_frag_0,ML00001710,CHEMBL1094226,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.323282
3556,validation_extract,ML00001710_frag_1,ML00001710,CHEMBL1094226,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.323473
3557,validation_extract,ML00001710_frag_2,ML00001710,CHEMBL1094226,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.323645
3558,validation_extract,ML00001710_frag_3,ML00001710,CHEMBL1094226,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.323820
3559,validation_extract,ML00001710_frag_4,ML00001710,CHEMBL1094226,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.324064
3560,validation_extract,ML00004433_frag_0,ML00004433,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.364566
3561,validation_extract,ML00004433_frag_1,ML00004433,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.364836
3562,validation_extract,ML00004433_frag_2,ML00004433,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.365189
3563,validation_extract,ML00004433_frag_3,ML00004433,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.365476
3564,validation_extract,ML00004433_frag_4,ML00004433,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.365735
3565,validation_extract,ML00004433_frag_5,ML00004433,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.366050
3566,validation_extract,ML00004433_frag_6,ML00004433,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.366292
3567,validation_extract,ML00004433_frag_7,ML00004433,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.366530
3568,validation_extract,ML00004433_frag_8,ML00004433,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:25.366787
3569,validation_extract,ML00004433_frag_9,ML00004433,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.367269
3570,validation_extract,ML00004433_frag_10,ML00004433,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.367538
3571,validation_extract,ML00004433_frag_11,ML00004433,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCc2ccc(O)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCc2ccc(O)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.368271
3572,validation_extract,ML00004433_frag_12,ML00004433,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.368595
3573,validation_extract,ML00001434_frag_0,ML00001434,CHEMBL1256549,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.437653
3574,validation_extract,ML00001434_frag_1,ML00001434,CHEMBL1256549,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.437899
3575,validation_extract,ML00001434_frag_2,ML00001434,CHEMBL1256549,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.438180
3576,validation_extract,ML00001434_frag_3,ML00001434,CHEMBL1256549,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.438404
3577,validation_extract,ML00001434_frag_4,ML00001434,CHEMBL1256549,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.438597
3578,validation_extract,ML00001434_frag_5,ML00001434,CHEMBL1256549,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.438794
3579,validation_extract,ML00001434_frag_6,ML00001434,CHEMBL1256549,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.439087
3580,validation_extract,ML00001434_frag_7,ML00001434,CHEMBL1256549,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.439340
3581,validation_extract,ML00001434_frag_8,ML00001434,CHEMBL1256549,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.439549
3582,validation_extract,ML00001434_frag_9,ML00001434,CHEMBL1256549,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCF)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCF)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.439950
3583,validation_extract,ML00001434_frag_10,ML00001434,CHEMBL1256549,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.440221
3584,validation_extract,ML00001434_frag_11,ML00001434,CHEMBL1256549,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.440578
3585,validation_extract,ML00001434_frag_12,ML00001434,CHEMBL1256549,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.440790
3586,validation_extract,ML00003092_frag_0,ML00003092,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.508765
3587,validation_extract,ML00003092_frag_1,ML00003092,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.509062
3588,validation_extract,ML00003092_frag_2,ML00003092,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.509286
3589,validation_extract,ML00003092_frag_3,ML00003092,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.509522
3590,validation_extract,ML00003092_frag_4,ML00003092,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.509734
3591,validation_extract,ML00003092_frag_5,ML00003092,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.510017
3592,validation_extract,ML00003092_frag_6,ML00003092,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.510317
3593,validation_extract,ML00003092_frag_7,ML00003092,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:25.510674
3594,validation_extract,ML00003092_frag_8,ML00003092,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.510895
3595,validation_extract,ML00003092_frag_9,ML00003092,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.511245
3596,validation_extract,ML00003092_frag_10,ML00003092,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.511463
3597,validation_extract,ML00001886_frag_0,ML00001886,CHEMBL4061009,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.566195
3598,validation_extract,ML00001886_frag_1,ML00001886,CHEMBL4061009,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.566372
3599,validation_extract,ML00001886_frag_2,ML00001886,CHEMBL4061009,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.566530
3600,validation_extract,ML00001886_frag_3,ML00001886,CHEMBL4061009,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.566686
3601,validation_extract,ML00004249_frag_0,ML00004249,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.599617
3602,validation_extract,ML00004249_frag_1,ML00004249,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.599869
3603,validation_extract,ML00004249_frag_2,ML00004249,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.600100
3604,validation_extract,ML00004249_frag_3,ML00004249,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.600355
3605,validation_extract,ML00004249_frag_4,ML00004249,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:25.600618
3606,validation_extract,ML00004249_frag_5,ML00004249,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.600832
3607,validation_extract,ML00004249_frag_6,ML00004249,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.601045
3608,validation_extract,ML00004249_frag_7,ML00004249,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.601459
3609,validation_extract,ML00004249_frag_8,ML00004249,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.601679
3610,validation_extract,ML00004249_frag_9,ML00004249,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.601897
3611,validation_extract,ML00004249_frag_10,ML00004249,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.602104
3612,validation_extract,ML00009531_frag_0,ML00009531,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.667695
3613,validation_extract,ML00009531_frag_1,ML00009531,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.667914
3614,validation_extract,ML00009531_frag_2,ML00009531,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:25.668158
3615,validation_extract,ML00009531_frag_3,ML00009531,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.668361
3616,validation_extract,ML00009531_frag_4,ML00009531,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.668566
3617,validation_extract,ML00009531_frag_5,ML00009531,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.668773
3618,validation_extract,ML00009531_frag_6,ML00009531,,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1O,*OC1OC(C)CC(N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.669113
3619,validation_extract,ML00009531_frag_7,ML00009531,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.669313
3620,validation_extract,ML00009531_frag_8,ML00009531,,13,[13*]OC1CC(OC)[C@@H](O)C(C)O1,*OC1CC(OC)[C@@H](O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.669636
3621,validation_extract,ML00009531_frag_9,ML00009531,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.669830
3622,validation_extract,ML00004158_frag_0,ML00004158,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.723419
3623,validation_extract,ML00004158_frag_1,ML00004158,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.723652
3624,validation_extract,ML00004158_frag_2,ML00004158,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.723857
3625,validation_extract,ML00004158_frag_3,ML00004158,,7,[7*]N(C)C,*N(C)C,True,1,True,SINGLE,2026-03-19 06:55:25.724079
3626,validation_extract,ML00004158_frag_4,ML00004158,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.724275
3627,validation_extract,ML00004158_frag_5,ML00004158,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.724472
3628,validation_extract,ML00004158_frag_6,ML00004158,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.724667
3629,validation_extract,ML00004158_frag_7,ML00004158,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.725023
3630,validation_extract,ML00004158_frag_8,ML00004158,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.725224
3631,validation_extract,ML00004158_frag_9,ML00004158,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.725562
3632,validation_extract,ML00004158_frag_10,ML00004158,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.725761
3633,validation_extract,ML00002434_frag_0,ML00002434,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.790691
3634,validation_extract,ML00002434_frag_1,ML00002434,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.790960
3635,validation_extract,ML00002434_frag_2,ML00002434,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.791211
3636,validation_extract,ML00002434_frag_3,ML00002434,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.791427
3637,validation_extract,ML00002434_frag_4,ML00002434,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.791653
3638,validation_extract,ML00002434_frag_5,ML00002434,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.791882
3639,validation_extract,ML00002434_frag_6,ML00002434,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:25.792222
3640,validation_extract,ML00002434_frag_7,ML00002434,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.792615
3641,validation_extract,ML00002434_frag_8,ML00002434,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.792820
3642,validation_extract,ML00002434_frag_9,ML00002434,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.793029
3643,validation_extract,ML00002434_frag_10,ML00002434,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.793232
3644,validation_extract,ML00002434_frag_11,ML00002434,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:25.793459
3645,validation_extract,ML00003465_frag_0,ML00003465,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.854041
3646,validation_extract,ML00003465_frag_1,ML00003465,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.854270
3647,validation_extract,ML00003465_frag_2,ML00003465,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.854477
3648,validation_extract,ML00003465_frag_3,ML00003465,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.854672
3649,validation_extract,ML00003465_frag_4,ML00003465,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.854875
3650,validation_extract,ML00003465_frag_5,ML00003465,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.855276
3651,validation_extract,ML00003465_frag_6,ML00003465,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.855512
3652,validation_extract,ML00003465_frag_7,ML00003465,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.855702
3653,validation_extract,ML00003465_frag_8,ML00003465,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:25.855918
3654,validation_extract,ML00003465_frag_9,ML00003465,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:25.856426
3655,validation_extract,ML00003465_frag_10,ML00003465,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.856672
3656,validation_extract,ML00003465_frag_11,ML00003465,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:55:25.857014
3657,validation_extract,ML00003465_frag_12,ML00003465,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.857220
3658,validation_extract,ML00001872_frag_0,ML00001872,CHEMBL3948014,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.920758
3659,validation_extract,ML00001872_frag_1,ML00001872,CHEMBL3948014,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.920942
3660,validation_extract,ML00001872_frag_2,ML00001872,CHEMBL3948014,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.921114
3661,validation_extract,ML00007956_frag_0,ML00007956,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.949515
3662,validation_extract,ML00007956_frag_1,ML00007956,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.949699
3663,validation_extract,ML00007956_frag_2,ML00007956,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:25.949856
3664,validation_extract,ML00003082_frag_0,ML00003082,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:25.979168
3665,validation_extract,ML00003082_frag_1,ML00003082,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.979387
3666,validation_extract,ML00003082_frag_2,ML00003082,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.979589
3667,validation_extract,ML00003082_frag_3,ML00003082,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.979790
3668,validation_extract,ML00003082_frag_4,ML00003082,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.979989
3669,validation_extract,ML00003082_frag_5,ML00003082,,7,[7*]NCCCCC,*NCCCCC,True,1,True,SINGLE,2026-03-19 06:55:25.980236
3670,validation_extract,ML00003082_frag_6,ML00003082,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.980434
3671,validation_extract,ML00003082_frag_7,ML00003082,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.980628
3672,validation_extract,ML00003082_frag_8,ML00003082,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:25.980823
3673,validation_extract,ML00003082_frag_9,ML00003082,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:25.981157
3674,validation_extract,ML00003082_frag_10,ML00003082,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.981358
3675,validation_extract,ML00003082_frag_11,ML00003082,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:25.981673
3676,validation_extract,ML00003082_frag_12,ML00003082,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:25.981870
3677,validation_extract,ML00000300_frag_0,ML00000300,CHEMBL1404947,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.044142
3678,validation_extract,ML00000300_frag_1,ML00000300,CHEMBL1404947,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.044369
3679,validation_extract,ML00000300_frag_2,ML00000300,CHEMBL1404947,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:26.044622
3680,validation_extract,ML00000300_frag_3,ML00000300,CHEMBL1404947,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.044833
3681,validation_extract,ML00000300_frag_4,ML00000300,CHEMBL1404947,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.045042
3682,validation_extract,ML00000300_frag_5,ML00000300,CHEMBL1404947,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.045260
3683,validation_extract,ML00000300_frag_6,ML00000300,CHEMBL1404947,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1OC(C)=O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:26.045647
3684,validation_extract,ML00000300_frag_7,ML00000300,CHEMBL1404947,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.045857
3685,validation_extract,ML00000300_frag_8,ML00000300,CHEMBL1404947,13,[13*]O[C@H]1C[C@@H](OC)[C@@H](OC(C)=O)[C@@H](C)O1,*O[C@H]1C[C@@H](OC)[C@@H](OC(C)=O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:26.046228
3686,validation_extract,ML00000300_frag_9,ML00000300,CHEMBL1404947,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.046437
3687,validation_extract,ML00002529_frag_0,ML00002529,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.101118
3688,validation_extract,ML00002529_frag_1,ML00002529,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.101366
3689,validation_extract,ML00002529_frag_2,ML00002529,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.101593
3690,validation_extract,ML00002529_frag_3,ML00002529,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.101809
3691,validation_extract,ML00002529_frag_4,ML00002529,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.102013
3692,validation_extract,ML00002529_frag_5,ML00002529,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.102217
3693,validation_extract,ML00002529_frag_6,ML00002529,,10,[10*]OC/C=C/c1cnc2ncccc2c1,*OC/C=C/c1cnc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:55:26.102641
3694,validation_extract,ML00002529_frag_7,ML00002529,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.103027
3695,validation_extract,ML00002529_frag_8,ML00002529,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.103291
3696,validation_extract,ML00002529_frag_9,ML00002529,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.103622
3697,validation_extract,ML00002529_frag_10,ML00002529,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.103880
3698,validation_extract,ML00001565_frag_0,ML00001565,CHEMBL1269447,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.162637
3699,validation_extract,ML00001565_frag_1,ML00001565,CHEMBL1269447,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.162883
3700,validation_extract,ML00001565_frag_2,ML00001565,CHEMBL1269447,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.163144
3701,validation_extract,ML00001565_frag_3,ML00001565,CHEMBL1269447,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.163479
3702,validation_extract,ML00001565_frag_4,ML00001565,CHEMBL1269447,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.163708
3703,validation_extract,ML00001565_frag_5,ML00001565,CHEMBL1269447,7,[7*]OCc1csc(C)n1,*OCc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:55:26.164130
3704,validation_extract,ML00001565_frag_6,ML00001565,CHEMBL1269447,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.164385
3705,validation_extract,ML00001565_frag_7,ML00001565,CHEMBL1269447,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.164607
3706,validation_extract,ML00001565_frag_8,ML00001565,CHEMBL1269447,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.164856
3707,validation_extract,ML00001565_frag_9,ML00001565,CHEMBL1269447,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.165327
3708,validation_extract,ML00001565_frag_10,ML00001565,CHEMBL1269447,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.165553
3709,validation_extract,ML00001565_frag_11,ML00001565,CHEMBL1269447,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:26.166048
3710,validation_extract,ML00001565_frag_12,ML00001565,CHEMBL1269447,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.166287
3711,validation_extract,ML00007969_frag_0,ML00007969,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.241335
3712,validation_extract,ML00007969_frag_1,ML00007969,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.241506
3713,validation_extract,ML00007969_frag_2,ML00007969,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.241666
3714,validation_extract,ML00000930_frag_0,ML00000930,CHEMBL3734946,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.275819
3715,validation_extract,ML00000930_frag_1,ML00000930,CHEMBL3734946,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.276084
3716,validation_extract,ML00000930_frag_2,ML00000930,CHEMBL3734946,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.276341
3717,validation_extract,ML00000930_frag_3,ML00000930,CHEMBL3734946,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.276582
3718,validation_extract,ML00000930_frag_4,ML00000930,CHEMBL3734946,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.276832
3719,validation_extract,ML00000930_frag_5,ML00000930,CHEMBL3734946,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.277178
3720,validation_extract,ML00000930_frag_6,ML00000930,CHEMBL3734946,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2-c2cn(CCCCCC(=O)NO)nn2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2-c2cn(CCCCCC(=O)NO)nn2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.277923
3721,validation_extract,ML00000930_frag_7,ML00000930,CHEMBL3734946,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.278252
3722,validation_extract,ML00000930_frag_8,ML00000930,CHEMBL3734946,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.278532
3723,validation_extract,ML00000930_frag_9,ML00000930,CHEMBL3734946,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.278850
3724,validation_extract,ML00006565_frag_0,ML00006565,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.344353
3725,validation_extract,ML00006565_frag_1,ML00006565,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.344722
3726,validation_extract,ML00006565_frag_2,ML00006565,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.345088
3727,validation_extract,ML00006565_frag_3,ML00006565,,5,[5*]OC(=O)CCC=C,*OC(=O)CCC=C,True,1,True,SINGLE,2026-03-19 06:55:26.345435
3728,validation_extract,ML00006565_frag_4,ML00006565,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.345742
3729,validation_extract,ML00006565_frag_5,ML00006565,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.345985
3730,validation_extract,ML00006565_frag_6,ML00006565,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.346215
3731,validation_extract,ML00006565_frag_7,ML00006565,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.346442
3732,validation_extract,ML00006565_frag_8,ML00006565,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.346663
3733,validation_extract,ML00006565_frag_9,ML00006565,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC=C,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC=C,True,1,True,SINGLE,2026-03-19 06:55:26.347132
3734,validation_extract,ML00006565_frag_10,ML00006565,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.347370
3735,validation_extract,ML00006565_frag_11,ML00006565,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:26.347760
3736,validation_extract,ML00006565_frag_12,ML00006565,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.348006
3737,validation_extract,ML00007777_frag_0,ML00007777,,3,[3*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:26.426389
3738,validation_extract,ML00007777_frag_1,ML00007777,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.426580
3739,validation_extract,ML00007777_frag_2,ML00007777,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.426759
3740,validation_extract,ML00007777_frag_3,ML00007777,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.427084
3741,validation_extract,ML00001693_frag_0,ML00001693,CHEMBL3986872,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.460265
3742,validation_extract,ML00001693_frag_1,ML00001693,CHEMBL3986872,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.460454
3743,validation_extract,ML00001693_frag_2,ML00001693,CHEMBL3986872,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.460638
3744,validation_extract,ML00001693_frag_3,ML00001693,CHEMBL3986872,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.460809
3745,validation_extract,ML00001693_frag_4,ML00001693,CHEMBL3986872,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.460979
3746,validation_extract,ML00005622_frag_0,ML00005622,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.496971
3747,validation_extract,ML00005622_frag_1,ML00005622,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.497262
3748,validation_extract,ML00005622_frag_2,ML00005622,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.497540
3749,validation_extract,ML00005622_frag_3,ML00005622,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.497766
3750,validation_extract,ML00005622_frag_4,ML00005622,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.497986
3751,validation_extract,ML00005622_frag_5,ML00005622,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.498203
3752,validation_extract,ML00005622_frag_6,ML00005622,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.498435
3753,validation_extract,ML00005622_frag_7,ML00005622,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.498826
3754,validation_extract,ML00005622_frag_8,ML00005622,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.499058
3755,validation_extract,ML00005622_frag_9,ML00005622,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.499284
3756,validation_extract,ML00005622_frag_10,ML00005622,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.499499
3757,validation_extract,ML00003053_frag_0,ML00003053,,3,[3*][C@@H](C)CC,*[C@@H](C)CC,True,1,True,SINGLE,2026-03-19 06:55:26.560073
3758,validation_extract,ML00003053_frag_1,ML00003053,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.560363
3759,validation_extract,ML00003053_frag_2,ML00003053,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:26.560634
3760,validation_extract,ML00003053_frag_3,ML00003053,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.560902
3761,validation_extract,ML00003053_frag_4,ML00003053,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.561139
3762,validation_extract,ML00003053_frag_5,ML00003053,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.561353
3763,validation_extract,ML00003053_frag_6,ML00003053,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.561576
3764,validation_extract,ML00003053_frag_7,ML00003053,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](OC)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.562141
3765,validation_extract,ML00003053_frag_8,ML00003053,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.562396
3766,validation_extract,ML00003053_frag_9,ML00003053,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:26.562798
3767,validation_extract,ML00003053_frag_10,ML00003053,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.563031
3768,validation_extract,ML00002361_frag_0,ML00002361,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.626569
3769,validation_extract,ML00002361_frag_1,ML00002361,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.626823
3770,validation_extract,ML00002361_frag_2,ML00002361,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.627053
3771,validation_extract,ML00002361_frag_3,ML00002361,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc(F)cc1,*OC(=O)NCCNC(=O)/C=C/c1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:55:26.627520
3772,validation_extract,ML00002361_frag_4,ML00002361,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.627748
3773,validation_extract,ML00002361_frag_5,ML00002361,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.627970
3774,validation_extract,ML00002361_frag_6,ML00002361,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.628221
3775,validation_extract,ML00002361_frag_7,ML00002361,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.628437
3776,validation_extract,ML00002361_frag_8,ML00002361,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.628665
3777,validation_extract,ML00002361_frag_9,ML00002361,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.629345
3778,validation_extract,ML00002361_frag_10,ML00002361,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.629615
3779,validation_extract,ML00002361_frag_11,ML00002361,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.629837
3780,validation_extract,ML00002361_frag_12,ML00002361,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.630051
3781,validation_extract,ML00010759_frag_0,ML00010759,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.697961
3782,validation_extract,ML00010759_frag_1,ML00010759,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.698177
3783,validation_extract,ML00010759_frag_2,ML00010759,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.698379
3784,validation_extract,ML00010759_frag_3,ML00010759,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.698570
3785,validation_extract,ML00010759_frag_4,ML00010759,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.698756
3786,validation_extract,ML00010759_frag_5,ML00010759,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.698958
3787,validation_extract,ML00010759_frag_6,ML00010759,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.699260
3788,validation_extract,ML00010759_frag_7,ML00010759,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.699710
3789,validation_extract,ML00010759_frag_8,ML00010759,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.700146
3790,validation_extract,ML00010759_frag_9,ML00010759,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.700352
3791,validation_extract,ML00010759_frag_10,ML00010759,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.700525
3792,validation_extract,ML00003880_frag_0,ML00003880,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.762870
3793,validation_extract,ML00003880_frag_1,ML00003880,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.763089
3794,validation_extract,ML00003880_frag_2,ML00003880,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.763291
3795,validation_extract,ML00003880_frag_3,ML00003880,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.763487
3796,validation_extract,ML00003880_frag_4,ML00003880,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.763685
3797,validation_extract,ML00003880_frag_5,ML00003880,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:26.764042
3798,validation_extract,ML00003880_frag_6,ML00003880,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.764241
3799,validation_extract,ML00003880_frag_7,ML00003880,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.764439
3800,validation_extract,ML00003880_frag_8,ML00003880,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.764630
3801,validation_extract,ML00003880_frag_9,ML00003880,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.764989
3802,validation_extract,ML00003880_frag_10,ML00003880,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.765187
3803,validation_extract,ML00003880_frag_11,ML00003880,,13,[13*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:26.765415
3804,validation_extract,ML00003880_frag_12,ML00003880,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.765607
3805,validation_extract,ML00006069_frag_0,ML00006069,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.828378
3806,validation_extract,ML00006069_frag_1,ML00006069,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.828634
3807,validation_extract,ML00006069_frag_2,ML00006069,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.828877
3808,validation_extract,ML00006069_frag_3,ML00006069,,7,[7*]=NOC(=O)NCCc1ccccc1,*=NOC(=O)NCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:26.829270
3809,validation_extract,ML00006069_frag_4,ML00006069,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.829511
3810,validation_extract,ML00006069_frag_5,ML00006069,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.829740
3811,validation_extract,ML00006069_frag_6,ML00006069,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.829975
3812,validation_extract,ML00006069_frag_7,ML00006069,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.830495
3813,validation_extract,ML00006069_frag_8,ML00006069,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.830728
3814,validation_extract,ML00006069_frag_9,ML00006069,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.830954
3815,validation_extract,ML00006069_frag_10,ML00006069,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.831172
3816,validation_extract,ML00002191_frag_0,ML00002191,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.888892
3817,validation_extract,ML00002191_frag_1,ML00002191,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.889231
3818,validation_extract,ML00002191_frag_2,ML00002191,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:26.889459
3819,validation_extract,ML00002191_frag_3,ML00002191,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.889725
3820,validation_extract,ML00002191_frag_4,ML00002191,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:26.890063
3821,validation_extract,ML00002191_frag_5,ML00002191,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.890318
3822,validation_extract,ML00002191_frag_6,ML00002191,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.890550
3823,validation_extract,ML00002191_frag_7,ML00002191,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.890999
3824,validation_extract,ML00002191_frag_8,ML00002191,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.891251
3825,validation_extract,ML00002191_frag_9,ML00002191,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:26.891464
3826,validation_extract,ML00002191_frag_10,ML00002191,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.891685
3827,validation_extract,ML00003662_frag_0,ML00003662,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:26.955031
3828,validation_extract,ML00003662_frag_1,ML00003662,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.955344
3829,validation_extract,ML00003662_frag_2,ML00003662,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.955596
3830,validation_extract,ML00003662_frag_3,ML00003662,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:26.955828
3831,validation_extract,ML00003662_frag_4,ML00003662,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.956115
3832,validation_extract,ML00003662_frag_5,ML00003662,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.956363
3833,validation_extract,ML00003662_frag_6,ML00003662,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:26.956590
3834,validation_extract,ML00003662_frag_7,ML00003662,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:26.957032
3835,validation_extract,ML00003662_frag_8,ML00003662,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.957259
3836,validation_extract,ML00003662_frag_9,ML00003662,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:26.957601
3837,validation_extract,ML00003662_frag_10,ML00003662,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:26.957818
3838,validation_extract,ML00001403_frag_0,ML00001403,CHEMBL3577622,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.025066
3839,validation_extract,ML00001403_frag_1,ML00001403,CHEMBL3577622,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.025382
3840,validation_extract,ML00001403_frag_2,ML00001403,CHEMBL3577622,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.025605
3841,validation_extract,ML00001403_frag_3,ML00001403,CHEMBL3577622,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.025824
3842,validation_extract,ML00001403_frag_4,ML00001403,CHEMBL3577622,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.026039
3843,validation_extract,ML00001403_frag_5,ML00001403,CHEMBL3577622,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.026238
3844,validation_extract,ML00001403_frag_6,ML00001403,CHEMBL3577622,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.026433
3845,validation_extract,ML00001403_frag_7,ML00001403,CHEMBL3577622,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:55:27.026744
3846,validation_extract,ML00001403_frag_8,ML00001403,CHEMBL3577622,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.027230
3847,validation_extract,ML00001403_frag_9,ML00001403,CHEMBL3577622,13,[13*]OC(=O)NCCCCCCCNC(=N)NC(=O)NC,*OC(=O)NCCCCCCCNC(=N)NC(=O)NC,True,1,True,SINGLE,2026-03-19 06:55:27.027867
3848,validation_extract,ML00001403_frag_10,ML00001403,CHEMBL3577622,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.028350
3849,validation_extract,ML00003713_frag_0,ML00003713,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.094242
3850,validation_extract,ML00003713_frag_1,ML00003713,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.094524
3851,validation_extract,ML00003713_frag_2,ML00003713,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.094833
3852,validation_extract,ML00003713_frag_3,ML00003713,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.095093
3853,validation_extract,ML00003713_frag_4,ML00003713,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.095323
3854,validation_extract,ML00003713_frag_5,ML00003713,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.095540
3855,validation_extract,ML00003713_frag_6,ML00003713,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.095752
3856,validation_extract,ML00003713_frag_7,ML00003713,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.096040
3857,validation_extract,ML00003713_frag_8,ML00003713,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.096267
3858,validation_extract,ML00003713_frag_9,ML00003713,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.096667
3859,validation_extract,ML00003713_frag_10,ML00003713,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.097001
3860,validation_extract,ML00003713_frag_11,ML00003713,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:27.097380
3861,validation_extract,ML00003713_frag_12,ML00003713,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.097595
3862,validation_extract,ML00004434_frag_0,ML00004434,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.182379
3863,validation_extract,ML00004434_frag_1,ML00004434,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.182679
3864,validation_extract,ML00004434_frag_2,ML00004434,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.182942
3865,validation_extract,ML00004434_frag_3,ML00004434,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.183186
3866,validation_extract,ML00004434_frag_4,ML00004434,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.183427
3867,validation_extract,ML00004434_frag_5,ML00004434,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.183670
3868,validation_extract,ML00004434_frag_6,ML00004434,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.183917
3869,validation_extract,ML00004434_frag_7,ML00004434,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.184280
3870,validation_extract,ML00004434_frag_8,ML00004434,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.184558
3871,validation_extract,ML00004434_frag_9,ML00004434,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.184975
3872,validation_extract,ML00004434_frag_10,ML00004434,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.185241
3873,validation_extract,ML00004434_frag_11,ML00004434,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc2ccc(OC)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc2ccc(OC)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:27.186047
3874,validation_extract,ML00004434_frag_12,ML00004434,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.186367
3875,validation_extract,ML00003474_frag_0,ML00003474,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.250223
3876,validation_extract,ML00003474_frag_1,ML00003474,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.250473
3877,validation_extract,ML00003474_frag_2,ML00003474,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.250709
3878,validation_extract,ML00003474_frag_3,ML00003474,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.250895
3879,validation_extract,ML00003474_frag_4,ML00003474,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.251082
3880,validation_extract,ML00003474_frag_5,ML00003474,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.251270
3881,validation_extract,ML00003474_frag_6,ML00003474,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.251472
3882,validation_extract,ML00003474_frag_7,ML00003474,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.251837
3883,validation_extract,ML00003474_frag_8,ML00003474,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.252037
3884,validation_extract,ML00003474_frag_9,ML00003474,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.252235
3885,validation_extract,ML00002446_frag_0,ML00002446,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.314111
3886,validation_extract,ML00002446_frag_1,ML00002446,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.314352
3887,validation_extract,ML00002446_frag_2,ML00002446,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.314587
3888,validation_extract,ML00002446_frag_3,ML00002446,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.314801
3889,validation_extract,ML00002446_frag_4,ML00002446,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.315011
3890,validation_extract,ML00002446_frag_5,ML00002446,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.315219
3891,validation_extract,ML00002446_frag_6,ML00002446,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.315444
3892,validation_extract,ML00002446_frag_7,ML00002446,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.315837
3893,validation_extract,ML00002446_frag_8,ML00002446,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.316060
3894,validation_extract,ML00002446_frag_9,ML00002446,,13,[13*]OC(=O)N1CCC[C@@H]1c1cccnc1,*OC(=O)N1CCC[C@@H]1c1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:27.316474
3895,validation_extract,ML00002446_frag_10,ML00002446,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.316690
3896,validation_extract,ML00002134_frag_0,ML00002134,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.372338
3897,validation_extract,ML00002134_frag_1,ML00002134,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.372569
3898,validation_extract,ML00002134_frag_2,ML00002134,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.372782
3899,validation_extract,ML00002134_frag_3,ML00002134,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.373034
3900,validation_extract,ML00002134_frag_4,ML00002134,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:27.373290
3901,validation_extract,ML00002134_frag_5,ML00002134,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.373500
3902,validation_extract,ML00002134_frag_6,ML00002134,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.373705
3903,validation_extract,ML00002134_frag_7,ML00002134,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.374103
3904,validation_extract,ML00002134_frag_8,ML00002134,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.374314
3905,validation_extract,ML00002134_frag_9,ML00002134,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.374521
3906,validation_extract,ML00002134_frag_10,ML00002134,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.374725
3907,validation_extract,ML00010690_frag_0,ML00010690,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.427795
3908,validation_extract,ML00010690_frag_1,ML00010690,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.427992
3909,validation_extract,ML00004591_frag_0,ML00004591,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.456766
3910,validation_extract,ML00004591_frag_1,ML00004591,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.457077
3911,validation_extract,ML00004591_frag_2,ML00004591,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.457378
3912,validation_extract,ML00004591_frag_3,ML00004591,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.457633
3913,validation_extract,ML00004591_frag_4,ML00004591,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.457884
3914,validation_extract,ML00004591_frag_5,ML00004591,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.458133
3915,validation_extract,ML00004591_frag_6,ML00004591,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.458396
3916,validation_extract,ML00004591_frag_7,ML00004591,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.458808
3917,validation_extract,ML00004591_frag_8,ML00004591,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.459067
3918,validation_extract,ML00004591_frag_9,ML00004591,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:27.459601
3919,validation_extract,ML00004591_frag_10,ML00004591,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.459868
3920,validation_extract,ML00003762_frag_0,ML00003762,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.517626
3921,validation_extract,ML00003762_frag_1,ML00003762,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.517857
3922,validation_extract,ML00003762_frag_2,ML00003762,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.518140
3923,validation_extract,ML00003762_frag_3,ML00003762,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.518347
3924,validation_extract,ML00003762_frag_4,ML00003762,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.518539
3925,validation_extract,ML00003762_frag_5,ML00003762,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.518738
3926,validation_extract,ML00003762_frag_6,ML00003762,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.518918
3927,validation_extract,ML00003762_frag_7,ML00003762,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.519110
3928,validation_extract,ML00003762_frag_8,ML00003762,,10,[10*]OC/C=C/c1ccccc1,*OC/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:27.519445
3929,validation_extract,ML00003762_frag_9,ML00003762,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.519788
3930,validation_extract,ML00003762_frag_10,ML00003762,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.519984
3931,validation_extract,ML00003762_frag_11,ML00003762,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.520293
3932,validation_extract,ML00003762_frag_12,ML00003762,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.520647
3933,validation_extract,ML00008974_frag_0,ML00008974,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.589333
3934,validation_extract,ML00008974_frag_1,ML00008974,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.589552
3935,validation_extract,ML00008974_frag_2,ML00008974,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.589758
3936,validation_extract,ML00008974_frag_3,ML00008974,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.589988
3937,validation_extract,ML00008974_frag_4,ML00008974,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.590303
3938,validation_extract,ML00008974_frag_5,ML00008974,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.590526
3939,validation_extract,ML00008974_frag_6,ML00008974,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.590737
3940,validation_extract,ML00008974_frag_7,ML00008974,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.590920
3941,validation_extract,ML00008974_frag_8,ML00008974,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.591133
3942,validation_extract,ML00008974_frag_9,ML00008974,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.591506
3943,validation_extract,ML00008974_frag_10,ML00008974,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.591718
3944,validation_extract,ML00008974_frag_11,ML00008974,,13,[13*]OC(=O)Nc1nccs1,*OC(=O)Nc1nccs1,True,1,True,SINGLE,2026-03-19 06:55:27.592066
3945,validation_extract,ML00008974_frag_12,ML00008974,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.592273
3946,validation_extract,ML00008998_frag_0,ML00008998,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.656762
3947,validation_extract,ML00008998_frag_1,ML00008998,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.656970
3948,validation_extract,ML00008998_frag_2,ML00008998,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.657164
3949,validation_extract,ML00008998_frag_3,ML00008998,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.657353
3950,validation_extract,ML00008998_frag_4,ML00008998,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.657537
3951,validation_extract,ML00008998_frag_5,ML00008998,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.657725
3952,validation_extract,ML00008998_frag_6,ML00008998,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.657905
3953,validation_extract,ML00008998_frag_7,ML00008998,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.658089
3954,validation_extract,ML00008998_frag_8,ML00008998,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.658285
3955,validation_extract,ML00008998_frag_9,ML00008998,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:27.658627
3956,validation_extract,ML00008998_frag_10,ML00008998,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.658819
3957,validation_extract,ML00008998_frag_11,ML00008998,,13,[13*]OC1CCCCO1,*OC1CCCCO1,True,1,True,SINGLE,2026-03-19 06:55:27.659080
3958,validation_extract,ML00008998_frag_12,ML00008998,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.659268
3959,validation_extract,ML00009583_frag_0,ML00009583,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.720891
3960,validation_extract,ML00009583_frag_1,ML00009583,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.721105
3961,validation_extract,ML00009583_frag_2,ML00009583,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.721302
3962,validation_extract,ML00009583_frag_3,ML00009583,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.721493
3963,validation_extract,ML00009583_frag_4,ML00009583,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.721683
3964,validation_extract,ML00009583_frag_5,ML00009583,,7,[7*]=NOC/C=C/c1cccs1,*=NOC/C=C/c1cccs1,True,1,True,DOUBLE,2026-03-19 06:55:27.722005
3965,validation_extract,ML00009583_frag_6,ML00009583,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.722201
3966,validation_extract,ML00009583_frag_7,ML00009583,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.722388
3967,validation_extract,ML00009583_frag_8,ML00009583,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.722587
3968,validation_extract,ML00009583_frag_9,ML00009583,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.722932
3969,validation_extract,ML00009583_frag_10,ML00009583,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.723125
3970,validation_extract,ML00009583_frag_11,ML00009583,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.723314
3971,validation_extract,ML00009583_frag_12,ML00009583,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.723497
3972,validation_extract,ML00003724_frag_0,ML00003724,,3,[3*]C1CC1,*C1CC1,True,1,True,SINGLE,2026-03-19 06:55:27.792063
3973,validation_extract,ML00003724_frag_1,ML00003724,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.792287
3974,validation_extract,ML00003724_frag_2,ML00003724,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.792491
3975,validation_extract,ML00003724_frag_3,ML00003724,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.792689
3976,validation_extract,ML00003724_frag_4,ML00003724,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.792886
3977,validation_extract,ML00003724_frag_5,ML00003724,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.793080
3978,validation_extract,ML00003724_frag_6,ML00003724,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.793271
3979,validation_extract,ML00003724_frag_7,ML00003724,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.793462
3980,validation_extract,ML00003724_frag_8,ML00003724,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.793648
3981,validation_extract,ML00003724_frag_9,ML00003724,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.793999
3982,validation_extract,ML00003724_frag_10,ML00003724,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.794197
3983,validation_extract,ML00003724_frag_11,ML00003724,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:27.794540
3984,validation_extract,ML00003724_frag_12,ML00003724,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.794737
3985,validation_extract,ML00005963_frag_0,ML00005963,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.857346
3986,validation_extract,ML00005963_frag_1,ML00005963,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.857580
3987,validation_extract,ML00005963_frag_2,ML00005963,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.857798
3988,validation_extract,ML00005963_frag_3,ML00005963,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.858020
3989,validation_extract,ML00005963_frag_4,ML00005963,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.858230
3990,validation_extract,ML00005963_frag_5,ML00005963,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.858443
3991,validation_extract,ML00005963_frag_6,ML00005963,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.858647
3992,validation_extract,ML00005963_frag_7,ML00005963,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.858856
3993,validation_extract,ML00005963_frag_8,ML00005963,,10,[10*]O[C@@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:27.859226
3994,validation_extract,ML00005963_frag_9,ML00005963,,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.859589
3995,validation_extract,ML00005963_frag_10,ML00005963,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.859810
3996,validation_extract,ML00005963_frag_11,ML00005963,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:27.860157
3997,validation_extract,ML00005963_frag_12,ML00005963,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.860371
3998,validation_extract,ML00007895_frag_0,ML00007895,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.920302
3999,validation_extract,ML00007895_frag_1,ML00007895,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.920473
4000,validation_extract,ML00007895_frag_2,ML00007895,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.920623
4001,validation_extract,ML00007895_frag_3,ML00007895,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:27.920771
4002,validation_extract,ML00002774_frag_0,ML00002774,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:27.953145
4003,validation_extract,ML00002774_frag_1,ML00002774,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.953551
4004,validation_extract,ML00002774_frag_2,ML00002774,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.953838
4005,validation_extract,ML00002774_frag_3,ML00002774,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.954052
4006,validation_extract,ML00002774_frag_4,ML00002774,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.954241
4007,validation_extract,ML00002774_frag_5,ML00002774,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.954438
4008,validation_extract,ML00002774_frag_6,ML00002774,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:27.954653
4009,validation_extract,ML00002774_frag_7,ML00002774,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:27.955066
4010,validation_extract,ML00002774_frag_8,ML00002774,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.955300
4011,validation_extract,ML00002774_frag_9,ML00002774,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:27.955518
4012,validation_extract,ML00002774_frag_10,ML00002774,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:27.955714
4013,validation_extract,ML00005890_frag_0,ML00005890,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.015299
4014,validation_extract,ML00005890_frag_1,ML00005890,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.015548
4015,validation_extract,ML00005890_frag_2,ML00005890,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.015787
4016,validation_extract,ML00005890_frag_3,ML00005890,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.016018
4017,validation_extract,ML00005890_frag_4,ML00005890,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.016238
4018,validation_extract,ML00005890_frag_5,ML00005890,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:28.016643
4019,validation_extract,ML00005890_frag_6,ML00005890,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.016867
4020,validation_extract,ML00005890_frag_7,ML00005890,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.017088
4021,validation_extract,ML00005890_frag_8,ML00005890,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.017307
4022,validation_extract,ML00005890_frag_9,ML00005890,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.017686
4023,validation_extract,ML00005890_frag_10,ML00005890,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.017906
4024,validation_extract,ML00005890_frag_11,ML00005890,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:28.018242
4025,validation_extract,ML00005890_frag_12,ML00005890,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.018465
4026,validation_extract,ML00005254_frag_0,ML00005254,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.082425
4027,validation_extract,ML00005254_frag_1,ML00005254,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.082701
4028,validation_extract,ML00005254_frag_2,ML00005254,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.082960
4029,validation_extract,ML00005254_frag_3,ML00005254,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.083217
4030,validation_extract,ML00005254_frag_4,ML00005254,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.083466
4031,validation_extract,ML00005254_frag_5,ML00005254,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.083716
4032,validation_extract,ML00005254_frag_6,ML00005254,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.083962
4033,validation_extract,ML00005254_frag_7,ML00005254,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.084206
4034,validation_extract,ML00005254_frag_8,ML00005254,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:28.084467
4035,validation_extract,ML00005254_frag_9,ML00005254,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.084875
4036,validation_extract,ML00005254_frag_10,ML00005254,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.085131
4037,validation_extract,ML00005254_frag_11,ML00005254,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCC#Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCC#Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:28.085832
4038,validation_extract,ML00005254_frag_12,ML00005254,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.086097
4039,validation_extract,ML00002411_frag_0,ML00002411,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.147218
4040,validation_extract,ML00002411_frag_1,ML00002411,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.147472
4041,validation_extract,ML00002411_frag_2,ML00002411,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.147708
4042,validation_extract,ML00002411_frag_3,ML00002411,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.147903
4043,validation_extract,ML00002411_frag_4,ML00002411,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.148095
4044,validation_extract,ML00002411_frag_5,ML00002411,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.148289
4045,validation_extract,ML00002411_frag_6,ML00002411,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:28.148489
4046,validation_extract,ML00002411_frag_7,ML00002411,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.148837
4047,validation_extract,ML00002411_frag_8,ML00002411,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.149035
4048,validation_extract,ML00002411_frag_9,ML00002411,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.149226
4049,validation_extract,ML00002411_frag_10,ML00002411,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.149419
4050,validation_extract,ML00006660_frag_0,ML00006660,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.202503
4051,validation_extract,ML00006660_frag_1,ML00006660,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.202692
4052,validation_extract,ML00005950_frag_0,ML00005950,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.229557
4053,validation_extract,ML00005950_frag_1,ML00005950,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.229816
4054,validation_extract,ML00005950_frag_2,ML00005950,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.230053
4055,validation_extract,ML00005950_frag_3,ML00005950,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.230286
4056,validation_extract,ML00005950_frag_4,ML00005950,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.230509
4057,validation_extract,ML00005950_frag_5,ML00005950,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.230727
4058,validation_extract,ML00005950_frag_6,ML00005950,,10,[10*]OC(=O)NN(CC)CCc1ccc(-c2ncccn2)cc1,*OC(=O)NN(CC)CCc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:28.231214
4059,validation_extract,ML00005950_frag_7,ML00005950,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.231593
4060,validation_extract,ML00005950_frag_8,ML00005950,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.231819
4061,validation_extract,ML00005950_frag_9,ML00005950,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.232039
4062,validation_extract,ML00005950_frag_10,ML00005950,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.232258
4063,validation_extract,ML00004157_frag_0,ML00004157,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.289812
4064,validation_extract,ML00004157_frag_1,ML00004157,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.290031
4065,validation_extract,ML00004157_frag_2,ML00004157,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.290233
4066,validation_extract,ML00004157_frag_3,ML00004157,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.290434
4067,validation_extract,ML00004157_frag_4,ML00004157,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.290630
4068,validation_extract,ML00004157_frag_5,ML00004157,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.290825
4069,validation_extract,ML00004157_frag_6,ML00004157,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.291017
4070,validation_extract,ML00004157_frag_7,ML00004157,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.291209
4071,validation_extract,ML00004157_frag_8,ML00004157,,10,[10*]OCCO,*OCCO,True,1,True,SINGLE,2026-03-19 06:55:28.291433
4072,validation_extract,ML00004157_frag_9,ML00004157,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.291786
4073,validation_extract,ML00004157_frag_10,ML00004157,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.291986
4074,validation_extract,ML00004157_frag_11,ML00004157,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:28.292329
4075,validation_extract,ML00004157_frag_12,ML00004157,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.292528
4076,validation_extract,ML00007921_frag_0,ML00007921,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.352584
4077,validation_extract,ML00007921_frag_1,ML00007921,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.352760
4078,validation_extract,ML00009572_frag_0,ML00009572,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.380153
4079,validation_extract,ML00009572_frag_1,ML00009572,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.380385
4080,validation_extract,ML00009572_frag_2,ML00009572,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.380589
4081,validation_extract,ML00009572_frag_3,ML00009572,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.380788
4082,validation_extract,ML00009572_frag_4,ML00009572,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.380992
4083,validation_extract,ML00009572_frag_5,ML00009572,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.381187
4084,validation_extract,ML00009572_frag_6,ML00009572,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.381382
4085,validation_extract,ML00009572_frag_7,ML00009572,,8,[8*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:28.381570
4086,validation_extract,ML00009572_frag_8,ML00009572,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.381760
4087,validation_extract,ML00009572_frag_9,ML00009572,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.381947
4088,validation_extract,ML00009572_frag_10,ML00009572,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.382313
4089,validation_extract,ML00009572_frag_11,ML00009572,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.382518
4090,validation_extract,ML00009572_frag_12,ML00009572,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:28.382863
4091,validation_extract,ML00009572_frag_13,ML00009572,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.383075
4092,validation_extract,ML00008395_frag_0,ML00008395,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.454103
4093,validation_extract,ML00008395_frag_1,ML00008395,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.454275
4094,validation_extract,ML00008395_frag_2,ML00008395,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.454436
4095,validation_extract,ML00005970_frag_0,ML00005970,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.483360
4096,validation_extract,ML00005970_frag_1,ML00005970,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.483603
4097,validation_extract,ML00005970_frag_2,ML00005970,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.483822
4098,validation_extract,ML00005970_frag_3,ML00005970,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.484038
4099,validation_extract,ML00005970_frag_4,ML00005970,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.484241
4100,validation_extract,ML00005970_frag_5,ML00005970,,7,[7*]NCCCCCCC,*NCCCCCCC,True,1,True,SINGLE,2026-03-19 06:55:28.484509
4101,validation_extract,ML00005970_frag_6,ML00005970,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.484711
4102,validation_extract,ML00005970_frag_7,ML00005970,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.484909
4103,validation_extract,ML00005970_frag_8,ML00005970,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.485108
4104,validation_extract,ML00005970_frag_9,ML00005970,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:28.485450
4105,validation_extract,ML00005970_frag_10,ML00005970,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.485659
4106,validation_extract,ML00005970_frag_11,ML00005970,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:28.485982
4107,validation_extract,ML00005970_frag_12,ML00005970,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.486185
4108,validation_extract,ML00001447_frag_0,ML00001447,CHEMBL216252,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.548966
4109,validation_extract,ML00001447_frag_1,ML00001447,CHEMBL216252,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.549220
4110,validation_extract,ML00001447_frag_2,ML00001447,CHEMBL216252,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.549507
4111,validation_extract,ML00001447_frag_3,ML00001447,CHEMBL216252,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.549737
4112,validation_extract,ML00001447_frag_4,ML00001447,CHEMBL216252,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.549963
4113,validation_extract,ML00001447_frag_5,ML00001447,CHEMBL216252,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.550189
4114,validation_extract,ML00001447_frag_6,ML00001447,CHEMBL216252,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:28.550439
4115,validation_extract,ML00001447_frag_7,ML00001447,CHEMBL216252,11,[11*]OC1O[C@H](C)C[C@H](N(CC2CC2)C(C)CC)[C@H]1O,*OC1O[C@H](C)C[C@H](N(CC2CC2)C(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.550890
4116,validation_extract,ML00001447_frag_8,ML00001447,CHEMBL216252,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.551135
4117,validation_extract,ML00001447_frag_9,ML00001447,CHEMBL216252,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:28.551514
4118,validation_extract,ML00001447_frag_10,ML00001447,CHEMBL216252,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.551746
4119,validation_extract,ML00008941_frag_0,ML00008941,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.606124
4120,validation_extract,ML00008941_frag_1,ML00008941,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.606328
4121,validation_extract,ML00008941_frag_2,ML00008941,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.606517
4122,validation_extract,ML00008941_frag_3,ML00008941,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.606703
4123,validation_extract,ML00008941_frag_4,ML00008941,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.606881
4124,validation_extract,ML00008941_frag_5,ML00008941,,7,[7*]=NOCCN(C)C,*=NOCCN(C)C,True,1,True,DOUBLE,2026-03-19 06:55:28.607135
4125,validation_extract,ML00008941_frag_6,ML00008941,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.607317
4126,validation_extract,ML00008941_frag_7,ML00008941,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.607496
4127,validation_extract,ML00008941_frag_8,ML00008941,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:28.607694
4128,validation_extract,ML00008941_frag_9,ML00008941,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.608030
4129,validation_extract,ML00008941_frag_10,ML00008941,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.608219
4130,validation_extract,ML00008941_frag_11,ML00008941,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.608401
4131,validation_extract,ML00008941_frag_12,ML00008941,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.608582
4132,validation_extract,ML00006826_frag_0,ML00006826,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:28.667822
4133,validation_extract,ML00000422_frag_0,ML00000422,CHEMBL3735212,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.690736
4134,validation_extract,ML00000422_frag_1,ML00000422,CHEMBL3735212,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.690996
4135,validation_extract,ML00000422_frag_2,ML00000422,CHEMBL3735212,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.691242
4136,validation_extract,ML00000422_frag_3,ML00000422,CHEMBL3735212,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.691484
4137,validation_extract,ML00000422_frag_4,ML00000422,CHEMBL3735212,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.691706
4138,validation_extract,ML00000422_frag_5,ML00000422,CHEMBL3735212,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:28.691941
4139,validation_extract,ML00000422_frag_6,ML00000422,CHEMBL3735212,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2cccc(-c3cn(CCCCCC(=O)NO)nn3)c2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2cccc(-c3cn(CCCCCC(=O)NO)nn3)c2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.692555
4140,validation_extract,ML00000422_frag_7,ML00000422,CHEMBL3735212,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.692792
4141,validation_extract,ML00000422_frag_8,ML00000422,CHEMBL3735212,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.693017
4142,validation_extract,ML00000422_frag_9,ML00000422,CHEMBL3735212,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.693239
4143,validation_extract,ML00004235_frag_0,ML00004235,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.750476
4144,validation_extract,ML00004235_frag_1,ML00004235,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.750698
4145,validation_extract,ML00004235_frag_2,ML00004235,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.750910
4146,validation_extract,ML00004235_frag_3,ML00004235,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.751105
4147,validation_extract,ML00004235_frag_4,ML00004235,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.751297
4148,validation_extract,ML00004235_frag_5,ML00004235,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.751490
4149,validation_extract,ML00004235_frag_6,ML00004235,,10,[10*]OCCNCCc1ccccc1,*OCCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:28.751819
4150,validation_extract,ML00004235_frag_7,ML00004235,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.752169
4151,validation_extract,ML00004235_frag_8,ML00004235,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.752372
4152,validation_extract,ML00004235_frag_9,ML00004235,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.752565
4153,validation_extract,ML00004235_frag_10,ML00004235,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.752756
4154,validation_extract,ML00010182_frag_0,ML00010182,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.809063
4155,validation_extract,ML00010182_frag_1,ML00010182,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.809272
4156,validation_extract,ML00002368_frag_0,ML00002368,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.843488
4157,validation_extract,ML00002368_frag_1,ML00002368,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.843792
4158,validation_extract,ML00002368_frag_2,ML00002368,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.844072
4159,validation_extract,ML00002368_frag_3,ML00002368,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.844308
4160,validation_extract,ML00002368_frag_4,ML00002368,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.844528
4161,validation_extract,ML00002368_frag_5,ML00002368,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.844750
4162,validation_extract,ML00002368_frag_6,ML00002368,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:28.844986
4163,validation_extract,ML00002368_frag_7,ML00002368,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.845384
4164,validation_extract,ML00002368_frag_8,ML00002368,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.845607
4165,validation_extract,ML00002368_frag_9,ML00002368,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.845831
4166,validation_extract,ML00002368_frag_10,ML00002368,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.846051
4167,validation_extract,ML00009550_frag_0,ML00009550,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.901692
4168,validation_extract,ML00009550_frag_1,ML00009550,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.901909
4169,validation_extract,ML00009550_frag_2,ML00009550,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.902105
4170,validation_extract,ML00009550_frag_3,ML00009550,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.902297
4171,validation_extract,ML00009550_frag_4,ML00009550,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.902491
4172,validation_extract,ML00009550_frag_5,ML00009550,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.902679
4173,validation_extract,ML00009550_frag_6,ML00009550,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.902865
4174,validation_extract,ML00009550_frag_7,ML00009550,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.903050
4175,validation_extract,ML00009550_frag_8,ML00009550,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.903401
4176,validation_extract,ML00009550_frag_9,ML00009550,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.903595
4177,validation_extract,ML00009550_frag_10,ML00009550,,13,[13*]O[C@H]1C[C@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:28.903928
4178,validation_extract,ML00009550_frag_11,ML00009550,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.904120
4179,validation_extract,ML00004293_frag_0,ML00004293,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:28.962662
4180,validation_extract,ML00004293_frag_1,ML00004293,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.962921
4181,validation_extract,ML00004293_frag_2,ML00004293,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.963160
4182,validation_extract,ML00004293_frag_3,ML00004293,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.963364
4183,validation_extract,ML00004293_frag_4,ML00004293,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.963561
4184,validation_extract,ML00004293_frag_5,ML00004293,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.963757
4185,validation_extract,ML00004293_frag_6,ML00004293,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:28.963948
4186,validation_extract,ML00004293_frag_7,ML00004293,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:28.964307
4187,validation_extract,ML00004293_frag_8,ML00004293,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.964514
4188,validation_extract,ML00004293_frag_9,ML00004293,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:28.964709
4189,validation_extract,ML00004293_frag_10,ML00004293,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:28.964900
4190,validation_extract,ML00005755_frag_0,ML00005755,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.019364
4191,validation_extract,ML00005755_frag_1,ML00005755,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.019598
4192,validation_extract,ML00005755_frag_2,ML00005755,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.019821
4193,validation_extract,ML00005755_frag_3,ML00005755,,5,[5*]OC(=O)NCCNC(=O)c1ccc(C(C)(C)C)cc1,*OC(=O)NCCNC(=O)c1ccc(C(C)(C)C)cc1,True,1,True,SINGLE,2026-03-19 06:55:29.020262
4194,validation_extract,ML00005755_frag_4,ML00005755,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.020485
4195,validation_extract,ML00005755_frag_5,ML00005755,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.020703
4196,validation_extract,ML00005755_frag_6,ML00005755,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.020919
4197,validation_extract,ML00005755_frag_7,ML00005755,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.021134
4198,validation_extract,ML00005755_frag_8,ML00005755,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.021357
4199,validation_extract,ML00005755_frag_9,ML00005755,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.021737
4200,validation_extract,ML00005755_frag_10,ML00005755,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.021954
4201,validation_extract,ML00005755_frag_11,ML00005755,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.022167
4202,validation_extract,ML00005755_frag_12,ML00005755,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.022380
4203,validation_extract,ML00005876_frag_0,ML00005876,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.087461
4204,validation_extract,ML00005876_frag_1,ML00005876,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.087758
4205,validation_extract,ML00005876_frag_2,ML00005876,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.088148
4206,validation_extract,ML00005876_frag_3,ML00005876,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.088400
4207,validation_extract,ML00005876_frag_4,ML00005876,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.088609
4208,validation_extract,ML00005876_frag_5,ML00005876,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.088840
4209,validation_extract,ML00005876_frag_6,ML00005876,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.089195
4210,validation_extract,ML00005876_frag_7,ML00005876,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.089579
4211,validation_extract,ML00005876_frag_8,ML00005876,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.089812
4212,validation_extract,ML00005876_frag_9,ML00005876,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.090032
4213,validation_extract,ML00005876_frag_10,ML00005876,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.090254
4214,validation_extract,ML00005844_frag_0,ML00005844,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.148304
4215,validation_extract,ML00005844_frag_1,ML00005844,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.148544
4216,validation_extract,ML00005844_frag_2,ML00005844,,4,[4*]OC(=O)NCCCOc1ccc2ccccc2c1,*OC(=O)NCCCOc1ccc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:29.149100
4217,validation_extract,ML00005844_frag_3,ML00005844,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.149369
4218,validation_extract,ML00005844_frag_4,ML00005844,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.149602
4219,validation_extract,ML00005844_frag_5,ML00005844,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.149830
4220,validation_extract,ML00005844_frag_6,ML00005844,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.150082
4221,validation_extract,ML00005844_frag_7,ML00005844,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.150318
4222,validation_extract,ML00005844_frag_8,ML00005844,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.150803
4223,validation_extract,ML00005844_frag_9,ML00005844,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.151210
4224,validation_extract,ML00005844_frag_10,ML00005844,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.151435
4225,validation_extract,ML00006169_frag_0,ML00006169,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.218352
4226,validation_extract,ML00006169_frag_1,ML00006169,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.218629
4227,validation_extract,ML00006169_frag_2,ML00006169,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.218913
4228,validation_extract,ML00006169_frag_3,ML00006169,,7,[7*]=NOCC#Cc1cncc2ccccc12,*=NOCC#Cc1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:55:29.219539
4229,validation_extract,ML00006169_frag_4,ML00006169,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.219811
4230,validation_extract,ML00006169_frag_5,ML00006169,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.220205
4231,validation_extract,ML00006169_frag_6,ML00006169,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.220459
4232,validation_extract,ML00006169_frag_7,ML00006169,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.221133
4233,validation_extract,ML00006169_frag_8,ML00006169,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.221399
4234,validation_extract,ML00006169_frag_9,ML00006169,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:29.221841
4235,validation_extract,ML00006169_frag_10,ML00006169,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.222263
4236,validation_extract,ML00003794_frag_0,ML00003794,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.285940
4237,validation_extract,ML00003794_frag_1,ML00003794,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.286214
4238,validation_extract,ML00003794_frag_2,ML00003794,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.286469
4239,validation_extract,ML00003794_frag_3,ML00003794,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.286794
4240,validation_extract,ML00003794_frag_4,ML00003794,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.287105
4241,validation_extract,ML00003794_frag_5,ML00003794,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.287347
4242,validation_extract,ML00003794_frag_6,ML00003794,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.287566
4243,validation_extract,ML00003794_frag_7,ML00003794,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.287946
4244,validation_extract,ML00003794_frag_8,ML00003794,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.288156
4245,validation_extract,ML00003794_frag_9,ML00003794,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.288364
4246,validation_extract,ML00003794_frag_10,ML00003794,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.288559
4247,validation_extract,ML00000939_frag_0,ML00000939,CHEMBL267568,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.348739
4248,validation_extract,ML00000939_frag_1,ML00000939,CHEMBL267568,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.349019
4249,validation_extract,ML00000939_frag_2,ML00000939,CHEMBL267568,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.349281
4250,validation_extract,ML00000939_frag_3,ML00000939,CHEMBL267568,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.349515
4251,validation_extract,ML00000939_frag_4,ML00000939,CHEMBL267568,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.349733
4252,validation_extract,ML00000939_frag_5,ML00000939,CHEMBL267568,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.349964
4253,validation_extract,ML00000939_frag_6,ML00000939,CHEMBL267568,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.350207
4254,validation_extract,ML00000939_frag_7,ML00000939,CHEMBL267568,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.350626
4255,validation_extract,ML00000939_frag_8,ML00000939,CHEMBL267568,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.350855
4256,validation_extract,ML00000939_frag_9,ML00000939,CHEMBL267568,13,[13*]OC(=O)N1CC(C)OC1=O,*OC(=O)N1CC(C)OC1=O,True,1,True,SINGLE,2026-03-19 06:55:29.351190
4257,validation_extract,ML00000939_frag_10,ML00000939,CHEMBL267568,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.351410
4258,validation_extract,ML00001892_frag_0,ML00001892,CHEMBL1095165,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.406544
4259,validation_extract,ML00001892_frag_1,ML00001892,CHEMBL1095165,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.406731
4260,validation_extract,ML00001892_frag_2,ML00001892,CHEMBL1095165,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.406905
4261,validation_extract,ML00001892_frag_3,ML00001892,CHEMBL1095165,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.407061
4262,validation_extract,ML00001892_frag_4,ML00001892,CHEMBL1095165,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.407217
4263,validation_extract,ML00004755_frag_0,ML00004755,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.444300
4264,validation_extract,ML00004755_frag_1,ML00004755,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.444569
4265,validation_extract,ML00004755_frag_2,ML00004755,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.444822
4266,validation_extract,ML00004755_frag_3,ML00004755,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.445055
4267,validation_extract,ML00004755_frag_4,ML00004755,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.445286
4268,validation_extract,ML00004755_frag_5,ML00004755,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.445515
4269,validation_extract,ML00004755_frag_6,ML00004755,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:29.446005
4270,validation_extract,ML00004755_frag_7,ML00004755,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.446403
4271,validation_extract,ML00004755_frag_8,ML00004755,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.446645
4272,validation_extract,ML00004755_frag_9,ML00004755,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:29.446990
4273,validation_extract,ML00004755_frag_10,ML00004755,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.447223
4274,validation_extract,ML00002889_frag_0,ML00002889,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.506947
4275,validation_extract,ML00002889_frag_1,ML00002889,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.507316
4276,validation_extract,ML00002889_frag_2,ML00002889,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.507575
4277,validation_extract,ML00002889_frag_3,ML00002889,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.507815
4278,validation_extract,ML00002889_frag_4,ML00002889,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.508116
4279,validation_extract,ML00002889_frag_5,ML00002889,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.508377
4280,validation_extract,ML00002889_frag_6,ML00002889,,10,[10*]OC(=O)NC/C=C/c1cnc2ccccc2c1,*OC(=O)NC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:29.508843
4281,validation_extract,ML00002889_frag_7,ML00002889,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.509290
4282,validation_extract,ML00002889_frag_8,ML00002889,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.509499
4283,validation_extract,ML00002889_frag_9,ML00002889,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.509703
4284,validation_extract,ML00002889_frag_10,ML00002889,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.509965
4285,validation_extract,ML00004319_frag_0,ML00004319,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.571554
4286,validation_extract,ML00004319_frag_1,ML00004319,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.571808
4287,validation_extract,ML00004319_frag_2,ML00004319,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.572147
4288,validation_extract,ML00004319_frag_3,ML00004319,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:55:29.572446
4289,validation_extract,ML00004319_frag_4,ML00004319,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.572666
4290,validation_extract,ML00004319_frag_5,ML00004319,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.572903
4291,validation_extract,ML00004319_frag_6,ML00004319,,10,[10*]OCC#Cc1ccc(-c2nnn(C)n2)s1,*OCC#Cc1ccc(-c2nnn(C)n2)s1,True,1,True,SINGLE,2026-03-19 06:55:29.573418
4292,validation_extract,ML00004319_frag_7,ML00004319,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.573798
4293,validation_extract,ML00004319_frag_8,ML00004319,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.574076
4294,validation_extract,ML00004319_frag_9,ML00004319,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.574308
4295,validation_extract,ML00004319_frag_10,ML00004319,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.574529
4296,validation_extract,ML00006259_frag_0,ML00006259,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.652619
4297,validation_extract,ML00006259_frag_1,ML00006259,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.652999
4298,validation_extract,ML00006259_frag_2,ML00006259,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.653456
4299,validation_extract,ML00006259_frag_3,ML00006259,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.653748
4300,validation_extract,ML00006259_frag_4,ML00006259,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.654046
4301,validation_extract,ML00006259_frag_5,ML00006259,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.654327
4302,validation_extract,ML00006259_frag_6,ML00006259,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.654564
4303,validation_extract,ML00006259_frag_7,ML00006259,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.654803
4304,validation_extract,ML00006259_frag_8,ML00006259,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:29.655286
4305,validation_extract,ML00006259_frag_9,ML00006259,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.655675
4306,validation_extract,ML00006259_frag_10,ML00006259,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.655924
4307,validation_extract,ML00006259_frag_11,ML00006259,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:29.656385
4308,validation_extract,ML00006259_frag_12,ML00006259,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.656621
4309,validation_extract,ML00001602_frag_0,ML00001602,CHEMBL574429,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.731608
4310,validation_extract,ML00001602_frag_1,ML00001602,CHEMBL574429,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.731841
4311,validation_extract,ML00001602_frag_2,ML00001602,CHEMBL574429,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.732153
4312,validation_extract,ML00001602_frag_3,ML00001602,CHEMBL574429,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.732397
4313,validation_extract,ML00001602_frag_4,ML00001602,CHEMBL574429,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.732619
4314,validation_extract,ML00001602_frag_5,ML00001602,CHEMBL574429,7,[7*]OCC(=O)NC,*OCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:55:29.732915
4315,validation_extract,ML00001602_frag_6,ML00001602,CHEMBL574429,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.733229
4316,validation_extract,ML00001602_frag_7,ML00001602,CHEMBL574429,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.733486
4317,validation_extract,ML00001602_frag_8,ML00001602,CHEMBL574429,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.733718
4318,validation_extract,ML00001602_frag_9,ML00001602,CHEMBL574429,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.734205
4319,validation_extract,ML00001602_frag_10,ML00001602,CHEMBL574429,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.734437
4320,validation_extract,ML00001602_frag_11,ML00001602,CHEMBL574429,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:29.734788
4321,validation_extract,ML00001602_frag_12,ML00001602,CHEMBL574429,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.735068
4322,validation_extract,ML00002895_frag_0,ML00002895,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.820304
4323,validation_extract,ML00002895_frag_1,ML00002895,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.820797
4324,validation_extract,ML00002895_frag_2,ML00002895,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.821170
4325,validation_extract,ML00002895_frag_3,ML00002895,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.821434
4326,validation_extract,ML00002895_frag_4,ML00002895,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.821647
4327,validation_extract,ML00002895_frag_5,ML00002895,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.821875
4328,validation_extract,ML00002895_frag_6,ML00002895,,10,[10*]OC(=O)N/C=C/c1ccc(-c2cccnc2)cc1,*OC(=O)N/C=C/c1ccc(-c2cccnc2)cc1,True,1,True,SINGLE,2026-03-19 06:55:29.822454
4329,validation_extract,ML00002895_frag_7,ML00002895,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.822855
4330,validation_extract,ML00002895_frag_8,ML00002895,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.823187
4331,validation_extract,ML00002895_frag_9,ML00002895,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.823453
4332,validation_extract,ML00002895_frag_10,ML00002895,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.823671
4333,validation_extract,ML00003563_frag_0,ML00003563,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:29.885898
4334,validation_extract,ML00003563_frag_1,ML00003563,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.886235
4335,validation_extract,ML00003563_frag_2,ML00003563,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.886616
4336,validation_extract,ML00003563_frag_3,ML00003563,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.886989
4337,validation_extract,ML00003563_frag_4,ML00003563,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.887251
4338,validation_extract,ML00003563_frag_5,ML00003563,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.887487
4339,validation_extract,ML00003563_frag_6,ML00003563,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:29.887700
4340,validation_extract,ML00003563_frag_7,ML00003563,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.888139
4341,validation_extract,ML00003563_frag_8,ML00003563,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.888352
4342,validation_extract,ML00003563_frag_9,ML00003563,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.888557
4343,validation_extract,ML00008370_frag_0,ML00008370,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.945311
4344,validation_extract,ML00008370_frag_1,ML00008370,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.945560
4345,validation_extract,ML00003729_frag_0,ML00003729,,3,[3*]C1CC1,*C1CC1,True,1,True,SINGLE,2026-03-19 06:55:29.984909
4346,validation_extract,ML00003729_frag_1,ML00003729,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.985247
4347,validation_extract,ML00003729_frag_2,ML00003729,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.985487
4348,validation_extract,ML00003729_frag_3,ML00003729,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.985685
4349,validation_extract,ML00003729_frag_4,ML00003729,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:29.985898
4350,validation_extract,ML00003729_frag_5,ML00003729,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.986188
4351,validation_extract,ML00003729_frag_6,ML00003729,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.986428
4352,validation_extract,ML00003729_frag_7,ML00003729,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:29.986697
4353,validation_extract,ML00003729_frag_8,ML00003729,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:29.987221
4354,validation_extract,ML00003729_frag_9,ML00003729,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.987470
4355,validation_extract,ML00003729_frag_10,ML00003729,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:29.987842
4356,validation_extract,ML00003729_frag_11,ML00003729,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:29.988087
4357,validation_extract,ML00002250_frag_0,ML00002250,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.051442
4358,validation_extract,ML00002250_frag_1,ML00002250,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.051684
4359,validation_extract,ML00002250_frag_2,ML00002250,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.051927
4360,validation_extract,ML00002250_frag_3,ML00002250,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.052139
4361,validation_extract,ML00002250_frag_4,ML00002250,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.052368
4362,validation_extract,ML00002250_frag_5,ML00002250,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.052585
4363,validation_extract,ML00002250_frag_6,ML00002250,,10,[10*]OC(=O)N/C=C/c1ccc2cccnc2c1,*OC(=O)N/C=C/c1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:55:30.053057
4364,validation_extract,ML00002250_frag_7,ML00002250,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.053678
4365,validation_extract,ML00002250_frag_8,ML00002250,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.053913
4366,validation_extract,ML00002250_frag_9,ML00002250,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.054128
4367,validation_extract,ML00002250_frag_10,ML00002250,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.054348
4368,validation_extract,ML00007962_frag_0,ML00007962,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.112694
4369,validation_extract,ML00007962_frag_1,ML00007962,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.112862
4370,validation_extract,ML00007962_frag_2,ML00007962,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.113017
4371,validation_extract,ML00007962_frag_3,ML00007962,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.113179
4372,validation_extract,ML00006790_frag_0,ML00006790,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.147558
4373,validation_extract,ML00006790_frag_1,ML00006790,,11,[11*]=NOCC(=O)N1CCC(O)CC1,*=NOCC(=O)N1CCC(O)CC1,True,1,True,DOUBLE,2026-03-19 06:55:30.147914
4374,validation_extract,ML00002950_frag_0,ML00002950,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.178519
4375,validation_extract,ML00002950_frag_1,ML00002950,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.178788
4376,validation_extract,ML00002950_frag_2,ML00002950,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.179072
4377,validation_extract,ML00002950_frag_3,ML00002950,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.179343
4378,validation_extract,ML00002950_frag_4,ML00002950,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.179565
4379,validation_extract,ML00002950_frag_5,ML00002950,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.179769
4380,validation_extract,ML00002950_frag_6,ML00002950,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.180018
4381,validation_extract,ML00002950_frag_7,ML00002950,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.180258
4382,validation_extract,ML00002950_frag_8,ML00002950,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:30.180496
4383,validation_extract,ML00002950_frag_9,ML00002950,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.180888
4384,validation_extract,ML00002950_frag_10,ML00002950,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.181175
4385,validation_extract,ML00002950_frag_11,ML00002950,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:30.181629
4386,validation_extract,ML00002950_frag_12,ML00002950,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.181871
4387,validation_extract,ML00007815_frag_0,ML00007815,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.249753
4388,validation_extract,ML00007815_frag_1,ML00007815,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.249945
4389,validation_extract,ML00008725_frag_0,ML00008725,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.275801
4390,validation_extract,ML00008725_frag_1,ML00008725,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.275994
4391,validation_extract,ML00008725_frag_2,ML00008725,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.276160
4392,validation_extract,ML00008725_frag_3,ML00008725,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.276317
4393,validation_extract,ML00001624_frag_0,ML00001624,CHEMBL273535,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.310817
4394,validation_extract,ML00001624_frag_1,ML00001624,CHEMBL273535,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.311116
4395,validation_extract,ML00001624_frag_2,ML00001624,CHEMBL273535,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.311398
4396,validation_extract,ML00001624_frag_3,ML00001624,CHEMBL273535,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.311648
4397,validation_extract,ML00001624_frag_4,ML00001624,CHEMBL273535,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.311873
4398,validation_extract,ML00001624_frag_5,ML00001624,CHEMBL273535,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.312102
4399,validation_extract,ML00001624_frag_6,ML00001624,CHEMBL273535,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:30.312339
4400,validation_extract,ML00001624_frag_7,ML00001624,CHEMBL273535,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.312757
4401,validation_extract,ML00001624_frag_8,ML00001624,CHEMBL273535,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.312987
4402,validation_extract,ML00001624_frag_9,ML00001624,CHEMBL273535,13,[13*]OC(=O)N1C(=O)O[C@H](C)[C@@H]1C,*OC(=O)N1C(=O)O[C@H](C)[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:55:30.313363
4403,validation_extract,ML00001624_frag_10,ML00001624,CHEMBL273535,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.313590
4404,validation_extract,ML00004122_frag_0,ML00004122,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.371419
4405,validation_extract,ML00004122_frag_1,ML00004122,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.371650
4406,validation_extract,ML00004122_frag_2,ML00004122,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.371870
4407,validation_extract,ML00004122_frag_3,ML00004122,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.372076
4408,validation_extract,ML00004122_frag_4,ML00004122,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.372275
4409,validation_extract,ML00004122_frag_5,ML00004122,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:30.372520
4410,validation_extract,ML00004122_frag_6,ML00004122,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.372888
4411,validation_extract,ML00004122_frag_7,ML00004122,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.373090
4412,validation_extract,ML00004122_frag_8,ML00004122,,13,[13*]OC(=O)Cc1ccccc1Cl,*OC(=O)Cc1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:55:30.373433
4413,validation_extract,ML00004122_frag_9,ML00004122,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.373637
4414,validation_extract,ML00002466_frag_0,ML00002466,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.431175
4415,validation_extract,ML00002466_frag_1,ML00002466,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.431436
4416,validation_extract,ML00002466_frag_2,ML00002466,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.431644
4417,validation_extract,ML00002466_frag_3,ML00002466,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.431887
4418,validation_extract,ML00002466_frag_4,ML00002466,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:30.432222
4419,validation_extract,ML00002466_frag_5,ML00002466,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.432471
4420,validation_extract,ML00002466_frag_6,ML00002466,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.432683
4421,validation_extract,ML00002466_frag_7,ML00002466,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.433141
4422,validation_extract,ML00002466_frag_8,ML00002466,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.433363
4423,validation_extract,ML00002466_frag_9,ML00002466,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.433585
4424,validation_extract,ML00002466_frag_10,ML00002466,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.433797
4425,validation_extract,ML00004829_frag_0,ML00004829,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.495373
4426,validation_extract,ML00004829_frag_1,ML00004829,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.495736
4427,validation_extract,ML00004829_frag_2,ML00004829,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.496050
4428,validation_extract,ML00004829_frag_3,ML00004829,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.496342
4429,validation_extract,ML00004829_frag_4,ML00004829,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.496590
4430,validation_extract,ML00004829_frag_5,ML00004829,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.496843
4431,validation_extract,ML00004829_frag_6,ML00004829,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.497188
4432,validation_extract,ML00004829_frag_7,ML00004829,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.497465
4433,validation_extract,ML00004829_frag_8,ML00004829,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:30.497716
4434,validation_extract,ML00004829_frag_9,ML00004829,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.498215
4435,validation_extract,ML00004829_frag_10,ML00004829,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.498482
4436,validation_extract,ML00004829_frag_11,ML00004829,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccccc4Cl)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccccc4Cl)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:30.499254
4437,validation_extract,ML00004829_frag_12,ML00004829,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.499521
4438,validation_extract,ML00001623_frag_0,ML00001623,CHEMBL418256,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.580981
4439,validation_extract,ML00001623_frag_1,ML00001623,CHEMBL418256,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.581377
4440,validation_extract,ML00001623_frag_2,ML00001623,CHEMBL418256,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.581665
4441,validation_extract,ML00001623_frag_3,ML00001623,CHEMBL418256,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.581916
4442,validation_extract,ML00001623_frag_4,ML00001623,CHEMBL418256,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.582233
4443,validation_extract,ML00001623_frag_5,ML00001623,CHEMBL418256,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.582489
4444,validation_extract,ML00001623_frag_6,ML00001623,CHEMBL418256,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:30.582733
4445,validation_extract,ML00001623_frag_7,ML00001623,CHEMBL418256,11,[11*]OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.583273
4446,validation_extract,ML00001623_frag_8,ML00001623,CHEMBL418256,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.583545
4447,validation_extract,ML00001623_frag_9,ML00001623,CHEMBL418256,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:55:30.584058
4448,validation_extract,ML00001623_frag_10,ML00001623,CHEMBL418256,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.584312
4449,validation_extract,ML00001054_frag_0,ML00001054,CHEMBL3828395,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.654773
4450,validation_extract,ML00001054_frag_1,ML00001054,CHEMBL3828395,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.655031
4451,validation_extract,ML00005634_frag_0,ML00005634,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.684327
4452,validation_extract,ML00005634_frag_1,ML00005634,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.684575
4453,validation_extract,ML00005634_frag_2,ML00005634,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.684804
4454,validation_extract,ML00005634_frag_3,ML00005634,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:55:30.685160
4455,validation_extract,ML00005634_frag_4,ML00005634,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.685381
4456,validation_extract,ML00005634_frag_5,ML00005634,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.685589
4457,validation_extract,ML00005634_frag_6,ML00005634,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:30.685804
4458,validation_extract,ML00005634_frag_7,ML00005634,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.686187
4459,validation_extract,ML00005634_frag_8,ML00005634,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.686414
4460,validation_extract,ML00005634_frag_9,ML00005634,,13,[13*]OCCCc1cccnc1,*OCCCc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:30.686885
4461,validation_extract,ML00005634_frag_10,ML00005634,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.687140
4462,validation_extract,ML00010607_frag_0,ML00010607,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.744106
4463,validation_extract,ML00010607_frag_1,ML00010607,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.744336
4464,validation_extract,ML00003136_frag_0,ML00003136,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.785415
4465,validation_extract,ML00003136_frag_1,ML00003136,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.785660
4466,validation_extract,ML00003136_frag_2,ML00003136,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.785904
4467,validation_extract,ML00003136_frag_3,ML00003136,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.786210
4468,validation_extract,ML00003136_frag_4,ML00003136,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.786454
4469,validation_extract,ML00003136_frag_5,ML00003136,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.786752
4470,validation_extract,ML00003136_frag_6,ML00003136,,10,[10*]OC/C=C/c1cccc2ccccc12,*OC/C=C/c1cccc2ccccc12,True,1,True,SINGLE,2026-03-19 06:55:30.787532
4471,validation_extract,ML00003136_frag_7,ML00003136,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.787983
4472,validation_extract,ML00003136_frag_8,ML00003136,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.788233
4473,validation_extract,ML00003136_frag_9,ML00003136,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.788456
4474,validation_extract,ML00003136_frag_10,ML00003136,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.788658
4475,validation_extract,ML00001986_frag_0,ML00001986,CHEMBL488623,3,[3*][C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:30.849733
4476,validation_extract,ML00001986_frag_1,ML00001986,CHEMBL488623,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.849948
4477,validation_extract,ML00001986_frag_2,ML00001986,CHEMBL488623,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.850202
4478,validation_extract,ML00001986_frag_3,ML00001986,CHEMBL488623,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.850414
4479,validation_extract,ML00001986_frag_4,ML00001986,CHEMBL488623,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.850598
4480,validation_extract,ML00003903_frag_0,ML00003903,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:30.893520
4481,validation_extract,ML00003903_frag_1,ML00003903,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.893792
4482,validation_extract,ML00003903_frag_2,ML00003903,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.894023
4483,validation_extract,ML00003903_frag_3,ML00003903,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.894231
4484,validation_extract,ML00003903_frag_4,ML00003903,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.894500
4485,validation_extract,ML00003903_frag_5,ML00003903,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.894748
4486,validation_extract,ML00003903_frag_6,ML00003903,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.895044
4487,validation_extract,ML00003903_frag_7,ML00003903,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.895334
4488,validation_extract,ML00003903_frag_8,ML00003903,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:30.895570
4489,validation_extract,ML00003903_frag_9,ML00003903,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:30.896043
4490,validation_extract,ML00003903_frag_10,ML00003903,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.896336
4491,validation_extract,ML00003903_frag_11,ML00003903,,13,[13*]OC(=O)CCc1cccc(OC)c1,*OC(=O)CCc1cccc(OC)c1,True,1,True,SINGLE,2026-03-19 06:55:30.896736
4492,validation_extract,ML00003903_frag_12,ML00003903,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.896963
4493,validation_extract,ML00000110_frag_0,ML00000110,CHEMBL1801950,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:30.965224
4494,validation_extract,ML00000110_frag_1,ML00000110,CHEMBL1801950,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:30.965417
4495,validation_extract,ML00000110_frag_2,ML00000110,CHEMBL1801950,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.965581
4496,validation_extract,ML00000110_frag_3,ML00000110,CHEMBL1801950,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:30.965717
4497,validation_extract,ML00004164_frag_0,ML00004164,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.003714
4498,validation_extract,ML00004164_frag_1,ML00004164,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.004023
4499,validation_extract,ML00004164_frag_2,ML00004164,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.004305
4500,validation_extract,ML00004164_frag_3,ML00004164,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.004524
4501,validation_extract,ML00004164_frag_4,ML00004164,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.004719
4502,validation_extract,ML00004164_frag_5,ML00004164,,7,[7*]NCC,*NCC,True,1,True,SINGLE,2026-03-19 06:55:31.004992
4503,validation_extract,ML00004164_frag_6,ML00004164,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.005216
4504,validation_extract,ML00004164_frag_7,ML00004164,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.005424
4505,validation_extract,ML00004164_frag_8,ML00004164,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.005630
4506,validation_extract,ML00004164_frag_9,ML00004164,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:31.005978
4507,validation_extract,ML00004164_frag_10,ML00004164,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.006282
4508,validation_extract,ML00004164_frag_11,ML00004164,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:31.006632
4509,validation_extract,ML00004164_frag_12,ML00004164,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.006845
4510,validation_extract,ML00004609_frag_0,ML00004609,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.078262
4511,validation_extract,ML00004609_frag_1,ML00004609,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.078565
4512,validation_extract,ML00004609_frag_2,ML00004609,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.078909
4513,validation_extract,ML00004609_frag_3,ML00004609,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.079333
4514,validation_extract,ML00004609_frag_4,ML00004609,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.079647
4515,validation_extract,ML00004609_frag_5,ML00004609,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:31.080190
4516,validation_extract,ML00004609_frag_6,ML00004609,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.080514
4517,validation_extract,ML00004609_frag_7,ML00004609,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.080781
4518,validation_extract,ML00004609_frag_8,ML00004609,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.081132
4519,validation_extract,ML00004609_frag_9,ML00004609,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.081569
4520,validation_extract,ML00004609_frag_10,ML00004609,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.081827
4521,validation_extract,ML00004609_frag_11,ML00004609,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCc2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:31.082461
4522,validation_extract,ML00004609_frag_12,ML00004609,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.082721
4523,validation_extract,ML00001075_frag_0,ML00001075,CHEMBL3827166,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.159619
4524,validation_extract,ML00001075_frag_1,ML00001075,CHEMBL3827166,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.159843
4525,validation_extract,ML00006356_frag_0,ML00006356,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.189708
4526,validation_extract,ML00006356_frag_1,ML00006356,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.190128
4527,validation_extract,ML00006356_frag_2,ML00006356,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.190470
4528,validation_extract,ML00006356_frag_3,ML00006356,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.190797
4529,validation_extract,ML00006356_frag_4,ML00006356,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.191212
4530,validation_extract,ML00006356_frag_5,ML00006356,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.191487
4531,validation_extract,ML00006356_frag_6,ML00006356,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.191740
4532,validation_extract,ML00006356_frag_7,ML00006356,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.192208
4533,validation_extract,ML00006356_frag_8,ML00006356,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.192451
4534,validation_extract,ML00006356_frag_9,ML00006356,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.192678
4535,validation_extract,ML00006356_frag_10,ML00006356,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.192929
4536,validation_extract,ML00001617_frag_0,ML00001617,CHEMBL582872,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.256142
4537,validation_extract,ML00001617_frag_1,ML00001617,CHEMBL582872,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.256386
4538,validation_extract,ML00001617_frag_2,ML00001617,CHEMBL582872,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.256609
4539,validation_extract,ML00001617_frag_3,ML00001617,CHEMBL582872,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.256822
4540,validation_extract,ML00001617_frag_4,ML00001617,CHEMBL582872,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.257109
4541,validation_extract,ML00001617_frag_5,ML00001617,CHEMBL582872,7,[7*]OCC(=O)NC1CCOCC1,*OCC(=O)NC1CCOCC1,True,1,True,SINGLE,2026-03-19 06:55:31.257528
4542,validation_extract,ML00001617_frag_6,ML00001617,CHEMBL582872,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.257768
4543,validation_extract,ML00001617_frag_7,ML00001617,CHEMBL582872,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.258067
4544,validation_extract,ML00001617_frag_8,ML00001617,CHEMBL582872,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.258291
4545,validation_extract,ML00001617_frag_9,ML00001617,CHEMBL582872,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.258690
4546,validation_extract,ML00001617_frag_10,ML00001617,CHEMBL582872,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.258909
4547,validation_extract,ML00001617_frag_11,ML00001617,CHEMBL582872,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:31.259274
4548,validation_extract,ML00001617_frag_12,ML00001617,CHEMBL582872,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.259494
4549,validation_extract,ML00003884_frag_0,ML00003884,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.325880
4550,validation_extract,ML00003884_frag_1,ML00003884,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.326097
4551,validation_extract,ML00003884_frag_2,ML00003884,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.326298
4552,validation_extract,ML00003884_frag_3,ML00003884,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.326509
4553,validation_extract,ML00003884_frag_4,ML00003884,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.326701
4554,validation_extract,ML00003884_frag_5,ML00003884,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.326908
4555,validation_extract,ML00003884_frag_6,ML00003884,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.327104
4556,validation_extract,ML00003884_frag_7,ML00003884,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.327300
4557,validation_extract,ML00003884_frag_8,ML00003884,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.327504
4558,validation_extract,ML00003884_frag_9,ML00003884,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.327875
4559,validation_extract,ML00003884_frag_10,ML00003884,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.328081
4560,validation_extract,ML00003884_frag_11,ML00003884,,13,[13*]OC(=O)NCc1ccc(OC)cc1,*OC(=O)NCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:55:31.328434
4561,validation_extract,ML00003884_frag_12,ML00003884,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.328637
4562,validation_extract,ML00002172_frag_0,ML00002172,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.406745
4563,validation_extract,ML00002172_frag_1,ML00002172,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.406995
4564,validation_extract,ML00002172_frag_2,ML00002172,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.407221
4565,validation_extract,ML00002172_frag_3,ML00002172,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.407486
4566,validation_extract,ML00002172_frag_4,ML00002172,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:31.407757
4567,validation_extract,ML00002172_frag_5,ML00002172,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.407979
4568,validation_extract,ML00002172_frag_6,ML00002172,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.408265
4569,validation_extract,ML00002172_frag_7,ML00002172,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.408712
4570,validation_extract,ML00002172_frag_8,ML00002172,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.408935
4571,validation_extract,ML00002172_frag_9,ML00002172,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.409151
4572,validation_extract,ML00002172_frag_10,ML00002172,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.409372
4573,validation_extract,ML00009747_frag_0,ML00009747,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.470714
4574,validation_extract,ML00009747_frag_1,ML00009747,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.470941
4575,validation_extract,ML00009747_frag_2,ML00009747,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.471204
4576,validation_extract,ML00009747_frag_3,ML00009747,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.471419
4577,validation_extract,ML00009747_frag_4,ML00009747,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.471617
4578,validation_extract,ML00009747_frag_5,ML00009747,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.471807
4579,validation_extract,ML00009747_frag_6,ML00009747,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.471998
4580,validation_extract,ML00009747_frag_7,ML00009747,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.472195
4581,validation_extract,ML00009747_frag_8,ML00009747,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.472400
4582,validation_extract,ML00009747_frag_9,ML00009747,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.472766
4583,validation_extract,ML00009747_frag_10,ML00009747,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.472969
4584,validation_extract,ML00009747_frag_11,ML00009747,,13,[13*]OC(=O)NCCCO,*OC(=O)NCCCO,True,1,True,SINGLE,2026-03-19 06:55:31.473240
4585,validation_extract,ML00009747_frag_12,ML00009747,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.473433
4586,validation_extract,ML00003710_frag_0,ML00003710,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.543837
4587,validation_extract,ML00003710_frag_1,ML00003710,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.544111
4588,validation_extract,ML00003710_frag_2,ML00003710,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.544323
4589,validation_extract,ML00003710_frag_3,ML00003710,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.544579
4590,validation_extract,ML00003710_frag_4,ML00003710,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.544775
4591,validation_extract,ML00003710_frag_5,ML00003710,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.544994
4592,validation_extract,ML00003710_frag_6,ML00003710,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.545195
4593,validation_extract,ML00003710_frag_7,ML00003710,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.545486
4594,validation_extract,ML00003710_frag_8,ML00003710,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.545714
4595,validation_extract,ML00003710_frag_9,ML00003710,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.546190
4596,validation_extract,ML00003710_frag_10,ML00003710,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.546404
4597,validation_extract,ML00003710_frag_11,ML00003710,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:31.546777
4598,validation_extract,ML00003710_frag_12,ML00003710,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.546991
4599,validation_extract,ML00010447_frag_0,ML00010447,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.613502
4600,validation_extract,ML00010447_frag_1,ML00010447,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.613709
4601,validation_extract,ML00005563_frag_0,ML00005563,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.640086
4602,validation_extract,ML00005563_frag_1,ML00005563,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.640333
4603,validation_extract,ML00005563_frag_2,ML00005563,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.640567
4604,validation_extract,ML00005563_frag_3,ML00005563,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.640782
4605,validation_extract,ML00005563_frag_4,ML00005563,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.640994
4606,validation_extract,ML00005563_frag_5,ML00005563,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.641349
4607,validation_extract,ML00005563_frag_6,ML00005563,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.641767
4608,validation_extract,ML00005563_frag_7,ML00005563,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.642064
4609,validation_extract,ML00005563_frag_8,ML00005563,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.642341
4610,validation_extract,ML00007596_frag_0,ML00007596,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.689931
4611,validation_extract,ML00007596_frag_1,ML00007596,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.690160
4612,validation_extract,ML00010909_frag_0,ML00010909,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.725043
4613,validation_extract,ML00010909_frag_1,ML00010909,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.725320
4614,validation_extract,ML00010909_frag_2,ML00010909,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.725549
4615,validation_extract,ML00010909_frag_3,ML00010909,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.725743
4616,validation_extract,ML00010909_frag_4,ML00010909,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.725937
4617,validation_extract,ML00010909_frag_5,ML00010909,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.726214
4618,validation_extract,ML00010909_frag_6,ML00010909,,10,[10*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:55:31.726491
4619,validation_extract,ML00010909_frag_7,ML00010909,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.726862
4620,validation_extract,ML00010909_frag_8,ML00010909,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.727111
4621,validation_extract,ML00010909_frag_9,ML00010909,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.727328
4622,validation_extract,ML00010909_frag_10,ML00010909,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.727523
4623,validation_extract,ML00000356_frag_0,ML00000356,CHEMBL474321,3,[3*][C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:55:31.787264
4624,validation_extract,ML00000356_frag_1,ML00000356,CHEMBL474321,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.787472
4625,validation_extract,ML00000356_frag_2,ML00000356,CHEMBL474321,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.787658
4626,validation_extract,ML00000356_frag_3,ML00000356,CHEMBL474321,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.787831
4627,validation_extract,ML00000356_frag_4,ML00000356,CHEMBL474321,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.788014
4628,validation_extract,ML00005281_frag_0,ML00005281,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.827316
4629,validation_extract,ML00005281_frag_1,ML00005281,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.827583
4630,validation_extract,ML00005281_frag_2,ML00005281,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.827831
4631,validation_extract,ML00005281_frag_3,ML00005281,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.828077
4632,validation_extract,ML00005281_frag_4,ML00005281,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.828326
4633,validation_extract,ML00005281_frag_5,ML00005281,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:31.828725
4634,validation_extract,ML00005281_frag_6,ML00005281,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.828974
4635,validation_extract,ML00005281_frag_7,ML00005281,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.829214
4636,validation_extract,ML00005281_frag_8,ML00005281,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.829454
4637,validation_extract,ML00005281_frag_9,ML00005281,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN(C)Cc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN(C)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:31.829999
4638,validation_extract,ML00005281_frag_10,ML00005281,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.830250
4639,validation_extract,ML00005281_frag_11,ML00005281,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:31.830666
4640,validation_extract,ML00005281_frag_12,ML00005281,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.830917
4641,validation_extract,ML00003761_frag_0,ML00003761,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.906234
4642,validation_extract,ML00003761_frag_1,ML00003761,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.906444
4643,validation_extract,ML00003761_frag_2,ML00003761,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.906637
4644,validation_extract,ML00003761_frag_3,ML00003761,,6,[6*]Cc1ccccc1,*Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:31.906925
4645,validation_extract,ML00003761_frag_4,ML00003761,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.907119
4646,validation_extract,ML00003761_frag_5,ML00003761,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.907305
4647,validation_extract,ML00003761_frag_6,ML00003761,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.907491
4648,validation_extract,ML00003761_frag_7,ML00003761,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:31.907686
4649,validation_extract,ML00003761_frag_8,ML00003761,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:31.908056
4650,validation_extract,ML00003761_frag_9,ML00003761,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.908245
4651,validation_extract,ML00003761_frag_10,ML00003761,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.908428
4652,validation_extract,ML00003761_frag_11,ML00003761,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.908609
4653,validation_extract,ML00005629_frag_0,ML00005629,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:31.979592
4654,validation_extract,ML00005629_frag_1,ML00005629,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.979870
4655,validation_extract,ML00005629_frag_2,ML00005629,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:31.980122
4656,validation_extract,ML00005629_frag_3,ML00005629,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.980409
4657,validation_extract,ML00005629_frag_4,ML00005629,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:31.980692
4658,validation_extract,ML00005629_frag_5,ML00005629,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.980928
4659,validation_extract,ML00005629_frag_6,ML00005629,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.981157
4660,validation_extract,ML00005629_frag_7,ML00005629,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:31.981607
4661,validation_extract,ML00005629_frag_8,ML00005629,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.981843
4662,validation_extract,ML00005629_frag_9,ML00005629,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:31.982074
4663,validation_extract,ML00005629_frag_10,ML00005629,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:31.982300
4664,validation_extract,ML00010171_frag_0,ML00010171,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.045432
4665,validation_extract,ML00010171_frag_1,ML00010171,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.045665
4666,validation_extract,ML00002146_frag_0,ML00002146,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.083561
4667,validation_extract,ML00002146_frag_1,ML00002146,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.083904
4668,validation_extract,ML00002146_frag_2,ML00002146,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.084198
4669,validation_extract,ML00002146_frag_3,ML00002146,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.084497
4670,validation_extract,ML00002146_frag_4,ML00002146,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.084772
4671,validation_extract,ML00002146_frag_5,ML00002146,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.085132
4672,validation_extract,ML00002146_frag_6,ML00002146,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:32.085375
4673,validation_extract,ML00002146_frag_7,ML00002146,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.086869
4674,validation_extract,ML00002146_frag_8,ML00002146,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.088386
4675,validation_extract,ML00002146_frag_9,ML00002146,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.088702
4676,validation_extract,ML00002146_frag_10,ML00002146,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.088938
4677,validation_extract,ML00002146_frag_11,ML00002146,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:32.089168
4678,validation_extract,ML00005557_frag_0,ML00005557,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.162376
4679,validation_extract,ML00005557_frag_1,ML00005557,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.162632
4680,validation_extract,ML00005557_frag_2,ML00005557,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.162858
4681,validation_extract,ML00005557_frag_3,ML00005557,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.163073
4682,validation_extract,ML00005557_frag_4,ML00005557,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.163289
4683,validation_extract,ML00005557_frag_5,ML00005557,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.163502
4684,validation_extract,ML00005557_frag_6,ML00005557,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.163712
4685,validation_extract,ML00005557_frag_7,ML00005557,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.163921
4686,validation_extract,ML00005557_frag_8,ML00005557,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:32.164144
4687,validation_extract,ML00005557_frag_9,ML00005557,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.164878
4688,validation_extract,ML00005557_frag_10,ML00005557,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.165151
4689,validation_extract,ML00005557_frag_11,ML00005557,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.165395
4690,validation_extract,ML00005557_frag_12,ML00005557,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.165631
4691,validation_extract,ML00002136_frag_0,ML00002136,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.233442
4692,validation_extract,ML00002136_frag_1,ML00002136,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.233758
4693,validation_extract,ML00002136_frag_2,ML00002136,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.234041
4694,validation_extract,ML00002136_frag_3,ML00002136,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.234339
4695,validation_extract,ML00002136_frag_4,ML00002136,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.234675
4696,validation_extract,ML00002136_frag_5,ML00002136,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.234933
4697,validation_extract,ML00002136_frag_6,ML00002136,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:32.235189
4698,validation_extract,ML00002136_frag_7,ML00002136,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.235592
4699,validation_extract,ML00002136_frag_8,ML00002136,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.235826
4700,validation_extract,ML00002136_frag_9,ML00002136,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.236050
4701,validation_extract,ML00002136_frag_10,ML00002136,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.236272
4702,validation_extract,ML00007750_frag_0,ML00007750,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.301208
4703,validation_extract,ML00007750_frag_1,ML00007750,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.301413
4704,validation_extract,ML00002966_frag_0,ML00002966,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.335691
4705,validation_extract,ML00002966_frag_1,ML00002966,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.335994
4706,validation_extract,ML00002966_frag_2,ML00002966,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.336281
4707,validation_extract,ML00002966_frag_3,ML00002966,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.336532
4708,validation_extract,ML00002966_frag_4,ML00002966,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.336769
4709,validation_extract,ML00002966_frag_5,ML00002966,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.337131
4710,validation_extract,ML00002966_frag_6,ML00002966,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:32.337358
4711,validation_extract,ML00002966_frag_7,ML00002966,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.337745
4712,validation_extract,ML00002966_frag_8,ML00002966,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.337961
4713,validation_extract,ML00002966_frag_9,ML00002966,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.338173
4714,validation_extract,ML00002966_frag_10,ML00002966,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.338373
4715,validation_extract,ML00008711_frag_0,ML00008711,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.395073
4716,validation_extract,ML00008711_frag_1,ML00008711,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.395257
4717,validation_extract,ML00008711_frag_2,ML00008711,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.395426
4718,validation_extract,ML00008711_frag_3,ML00008711,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.395584
4719,validation_extract,ML00005495_frag_0,ML00005495,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.429614
4720,validation_extract,ML00005495_frag_1,ML00005495,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.429860
4721,validation_extract,ML00005495_frag_2,ML00005495,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.430086
4722,validation_extract,ML00005495_frag_3,ML00005495,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.430305
4723,validation_extract,ML00005495_frag_4,ML00005495,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.430523
4724,validation_extract,ML00005495_frag_5,ML00005495,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.430739
4725,validation_extract,ML00005495_frag_6,ML00005495,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.430949
4726,validation_extract,ML00005495_frag_7,ML00005495,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.431161
4727,validation_extract,ML00005495_frag_8,ML00005495,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.431369
4728,validation_extract,ML00005495_frag_9,ML00005495,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCc2ccccc2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCc2ccccc2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.431882
4729,validation_extract,ML00005495_frag_10,ML00005495,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.432109
4730,validation_extract,ML00005495_frag_11,ML00005495,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:32.432485
4731,validation_extract,ML00005495_frag_12,ML00005495,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.432707
4732,validation_extract,ML00001699_frag_0,ML00001699,CHEMBL1097698,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.495534
4733,validation_extract,ML00001699_frag_1,ML00001699,CHEMBL1097698,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.495761
4734,validation_extract,ML00001699_frag_2,ML00001699,CHEMBL1097698,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.495948
4735,validation_extract,ML00001699_frag_3,ML00001699,CHEMBL1097698,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.496122
4736,validation_extract,ML00001699_frag_4,ML00001699,CHEMBL1097698,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.496287
4737,validation_extract,ML00002371_frag_0,ML00002371,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.533362
4738,validation_extract,ML00002371_frag_1,ML00002371,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.533662
4739,validation_extract,ML00002371_frag_2,ML00002371,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.533939
4740,validation_extract,ML00002371_frag_3,ML00002371,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.534164
4741,validation_extract,ML00002371_frag_4,ML00002371,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.534386
4742,validation_extract,ML00002371_frag_5,ML00002371,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.534835
4743,validation_extract,ML00002371_frag_6,ML00002371,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:32.535107
4744,validation_extract,ML00002371_frag_7,ML00002371,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.535500
4745,validation_extract,ML00002371_frag_8,ML00002371,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.535723
4746,validation_extract,ML00002371_frag_9,ML00002371,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.536017
4747,validation_extract,ML00002371_frag_10,ML00002371,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.536360
4748,validation_extract,ML00003342_frag_0,ML00003342,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.602387
4749,validation_extract,ML00003342_frag_1,ML00003342,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.602616
4750,validation_extract,ML00003342_frag_2,ML00003342,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.602838
4751,validation_extract,ML00003342_frag_3,ML00003342,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.603058
4752,validation_extract,ML00003342_frag_4,ML00003342,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.603265
4753,validation_extract,ML00003342_frag_5,ML00003342,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:55:32.603530
4754,validation_extract,ML00003342_frag_6,ML00003342,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.603731
4755,validation_extract,ML00003342_frag_7,ML00003342,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.603931
4756,validation_extract,ML00003342_frag_8,ML00003342,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.604126
4757,validation_extract,ML00003342_frag_9,ML00003342,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.604486
4758,validation_extract,ML00003342_frag_10,ML00003342,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.604685
4759,validation_extract,ML00003342_frag_11,ML00003342,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:32.605029
4760,validation_extract,ML00003342_frag_12,ML00003342,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.605228
4761,validation_extract,ML00002788_frag_0,ML00002788,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.671062
4762,validation_extract,ML00002788_frag_1,ML00002788,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.671307
4763,validation_extract,ML00002788_frag_2,ML00002788,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.671529
4764,validation_extract,ML00002788_frag_3,ML00002788,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.671788
4765,validation_extract,ML00002788_frag_4,ML00002788,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:32.672048
4766,validation_extract,ML00002788_frag_5,ML00002788,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.672261
4767,validation_extract,ML00002788_frag_6,ML00002788,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.672477
4768,validation_extract,ML00002788_frag_7,ML00002788,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.672889
4769,validation_extract,ML00002788_frag_8,ML00002788,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.673104
4770,validation_extract,ML00002788_frag_9,ML00002788,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.673317
4771,validation_extract,ML00002788_frag_10,ML00002788,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.673525
4772,validation_extract,ML00007138_frag_0,ML00007138,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.728397
4773,validation_extract,ML00007138_frag_1,ML00007138,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.728575
4774,validation_extract,ML00007138_frag_2,ML00007138,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.728732
4775,validation_extract,ML00007138_frag_3,ML00007138,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.728880
4776,validation_extract,ML00007138_frag_4,ML00007138,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.729040
4777,validation_extract,ML00007138_frag_5,ML00007138,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.729194
4778,validation_extract,ML00007138_frag_6,ML00007138,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.729339
4779,validation_extract,ML00007138_frag_7,ML00007138,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.729488
4780,validation_extract,ML00007138_frag_8,ML00007138,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.729637
4781,validation_extract,ML00007138_frag_9,ML00007138,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.729781
4782,validation_extract,ML00007138_frag_10,ML00007138,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.729923
4783,validation_extract,ML00006738_frag_0,ML00006738,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.781823
4784,validation_extract,ML00006738_frag_1,ML00006738,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.782021
4785,validation_extract,ML00006470_frag_0,ML00006470,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.816162
4786,validation_extract,ML00006470_frag_1,ML00006470,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.816390
4787,validation_extract,ML00006470_frag_2,ML00006470,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.816601
4788,validation_extract,ML00006470_frag_3,ML00006470,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.816812
4789,validation_extract,ML00006470_frag_4,ML00006470,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.817017
4790,validation_extract,ML00006470_frag_5,ML00006470,,7,[7*]NCCC/C=C\CCCCC,*NCCC/C=C\CCCCC,True,1,True,SINGLE,2026-03-19 06:55:32.817332
4791,validation_extract,ML00006470_frag_6,ML00006470,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.817542
4792,validation_extract,ML00006470_frag_7,ML00006470,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.817749
4793,validation_extract,ML00006470_frag_8,ML00006470,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.817950
4794,validation_extract,ML00006470_frag_9,ML00006470,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:32.818286
4795,validation_extract,ML00006470_frag_10,ML00006470,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.818497
4796,validation_extract,ML00006470_frag_11,ML00006470,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:32.818823
4797,validation_extract,ML00006470_frag_12,ML00006470,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.819034
4798,validation_extract,ML00001379_frag_0,ML00001379,CHEMBL1671887,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.879875
4799,validation_extract,ML00001379_frag_1,ML00001379,CHEMBL1671887,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.880087
4800,validation_extract,ML00001379_frag_2,ML00001379,CHEMBL1671887,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.880284
4801,validation_extract,ML00001379_frag_3,ML00001379,CHEMBL1671887,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.880475
4802,validation_extract,ML00001379_frag_4,ML00001379,CHEMBL1671887,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.880661
4803,validation_extract,ML00001379_frag_5,ML00001379,CHEMBL1671887,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.880850
4804,validation_extract,ML00001379_frag_6,ML00001379,CHEMBL1671887,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.881035
4805,validation_extract,ML00001379_frag_7,ML00001379,CHEMBL1671887,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.881220
4806,validation_extract,ML00001379_frag_8,ML00001379,CHEMBL1671887,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:32.881399
4807,validation_extract,ML00001379_frag_9,ML00001379,CHEMBL1671887,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:32.881718
4808,validation_extract,ML00001379_frag_10,ML00001379,CHEMBL1671887,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.881910
4809,validation_extract,ML00001379_frag_11,ML00001379,CHEMBL1671887,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:32.882215
4810,validation_extract,ML00001379_frag_12,ML00001379,CHEMBL1671887,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.882407
4811,validation_extract,ML00008491_frag_0,ML00008491,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.941473
4812,validation_extract,ML00008491_frag_1,ML00008491,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:32.941659
4813,validation_extract,ML00009209_frag_0,ML00009209,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:32.970529
4814,validation_extract,ML00009209_frag_1,ML00009209,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.970768
4815,validation_extract,ML00009209_frag_2,ML00009209,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.970992
4816,validation_extract,ML00009209_frag_3,ML00009209,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.971206
4817,validation_extract,ML00009209_frag_4,ML00009209,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.971398
4818,validation_extract,ML00009209_frag_5,ML00009209,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:32.971591
4819,validation_extract,ML00009209_frag_6,ML00009209,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:32.971946
4820,validation_extract,ML00009209_frag_7,ML00009209,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.972140
4821,validation_extract,ML00009209_frag_8,ML00009209,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:32.972329
4822,validation_extract,ML00007490_frag_0,ML00007490,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.022449
4823,validation_extract,ML00007490_frag_1,ML00007490,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.022646
4824,validation_extract,ML00007490_frag_2,ML00007490,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.022822
4825,validation_extract,ML00007490_frag_3,ML00007490,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.023000
4826,validation_extract,ML00007490_frag_4,ML00007490,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.023175
4827,validation_extract,ML00007490_frag_5,ML00007490,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.023328
4828,validation_extract,ML00007490_frag_6,ML00007490,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.023481
4829,validation_extract,ML00007490_frag_7,ML00007490,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.023635
4830,validation_extract,ML00007490_frag_8,ML00007490,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.023789
4831,validation_extract,ML00007490_frag_9,ML00007490,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.023952
4832,validation_extract,ML00007490_frag_10,ML00007490,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.024113
4833,validation_extract,ML00010509_frag_0,ML00010509,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.083529
4834,validation_extract,ML00010509_frag_1,ML00010509,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.083723
4835,validation_extract,ML00008333_frag_0,ML00008333,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.107727
4836,validation_extract,ML00008333_frag_1,ML00008333,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.107894
4837,validation_extract,ML00008333_frag_2,ML00008333,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.108047
4838,validation_extract,ML00007125_frag_0,ML00007125,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:33.141702
4839,validation_extract,ML00007125_frag_1,ML00007125,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.141877
4840,validation_extract,ML00007125_frag_2,ML00007125,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.142039
4841,validation_extract,ML00007125_frag_3,ML00007125,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.142190
4842,validation_extract,ML00007125_frag_4,ML00007125,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.142347
4843,validation_extract,ML00007125_frag_5,ML00007125,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.142498
4844,validation_extract,ML00007125_frag_6,ML00007125,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.142666
4845,validation_extract,ML00007125_frag_7,ML00007125,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.142820
4846,validation_extract,ML00007125_frag_8,ML00007125,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.142971
4847,validation_extract,ML00007125_frag_9,ML00007125,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.143120
4848,validation_extract,ML00010917_frag_0,ML00010917,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.196060
4849,validation_extract,ML00010917_frag_1,ML00010917,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.196288
4850,validation_extract,ML00010917_frag_2,ML00010917,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.196498
4851,validation_extract,ML00010917_frag_3,ML00010917,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.196698
4852,validation_extract,ML00010917_frag_4,ML00010917,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.196887
4853,validation_extract,ML00010917_frag_5,ML00010917,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.197078
4854,validation_extract,ML00010917_frag_6,ML00010917,,10,[10*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:55:33.197304
4855,validation_extract,ML00010917_frag_7,ML00010917,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.197655
4856,validation_extract,ML00010917_frag_8,ML00010917,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.197848
4857,validation_extract,ML00010917_frag_9,ML00010917,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.198038
4858,validation_extract,ML00010917_frag_10,ML00010917,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.198219
4859,validation_extract,ML00010917_frag_11,ML00010917,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:33.198402
4860,validation_extract,ML00007904_frag_0,ML00007904,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.255243
4861,validation_extract,ML00007904_frag_1,ML00007904,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.255414
4862,validation_extract,ML00003663_frag_0,ML00003663,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.282169
4863,validation_extract,ML00003663_frag_1,ML00003663,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.282400
4864,validation_extract,ML00003663_frag_2,ML00003663,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.282612
4865,validation_extract,ML00003663_frag_3,ML00003663,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.282811
4866,validation_extract,ML00003663_frag_4,ML00003663,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.283013
4867,validation_extract,ML00003663_frag_5,ML00003663,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.283217
4868,validation_extract,ML00003663_frag_6,ML00003663,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.283415
4869,validation_extract,ML00003663_frag_7,ML00003663,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.283610
4870,validation_extract,ML00003663_frag_8,ML00003663,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.283815
4871,validation_extract,ML00003663_frag_9,ML00003663,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:33.284149
4872,validation_extract,ML00003663_frag_10,ML00003663,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.284349
4873,validation_extract,ML00003663_frag_11,ML00003663,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:33.284670
4874,validation_extract,ML00003663_frag_12,ML00003663,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.284869
4875,validation_extract,ML00006481_frag_0,ML00006481,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.347489
4876,validation_extract,ML00006481_frag_1,ML00006481,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.347733
4877,validation_extract,ML00006481_frag_2,ML00006481,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.348050
4878,validation_extract,ML00006481_frag_3,ML00006481,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.348271
4879,validation_extract,ML00006481_frag_4,ML00006481,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.348490
4880,validation_extract,ML00006481_frag_5,ML00006481,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.348707
4881,validation_extract,ML00006481_frag_6,ML00006481,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.348938
4882,validation_extract,ML00006481_frag_7,ML00006481,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.349332
4883,validation_extract,ML00006481_frag_8,ML00006481,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.349555
4884,validation_extract,ML00006481_frag_9,ML00006481,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.349769
4885,validation_extract,ML00006481_frag_10,ML00006481,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.349990
4886,validation_extract,ML00006481_frag_11,ML00006481,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:33.350204
4887,validation_extract,ML00003456_frag_0,ML00003456,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.408308
4888,validation_extract,ML00003456_frag_1,ML00003456,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.408517
4889,validation_extract,ML00003456_frag_2,ML00003456,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.408717
4890,validation_extract,ML00003456_frag_3,ML00003456,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.408909
4891,validation_extract,ML00003456_frag_4,ML00003456,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.409103
4892,validation_extract,ML00003456_frag_5,ML00003456,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.409296
4893,validation_extract,ML00003456_frag_6,ML00003456,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.409488
4894,validation_extract,ML00003456_frag_7,ML00003456,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.409680
4895,validation_extract,ML00003456_frag_8,ML00003456,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.409885
4896,validation_extract,ML00003456_frag_9,ML00003456,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.410258
4897,validation_extract,ML00003456_frag_10,ML00003456,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.410459
4898,validation_extract,ML00003456_frag_11,ML00003456,,13,[13*]OC(=O)Cc1ccc(F)cc1,*OC(=O)Cc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:55:33.410794
4899,validation_extract,ML00003456_frag_12,ML00003456,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.410994
4900,validation_extract,ML00008757_frag_0,ML00008757,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.470197
4901,validation_extract,ML00008757_frag_1,ML00008757,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.470358
4902,validation_extract,ML00008757_frag_2,ML00008757,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.470511
4903,validation_extract,ML00008757_frag_3,ML00008757,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.470666
4904,validation_extract,ML00008757_frag_4,ML00008757,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.470809
4905,validation_extract,ML00008757_frag_5,ML00008757,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.470948
4906,validation_extract,ML00004668_frag_0,ML00004668,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.510300
4907,validation_extract,ML00004668_frag_1,ML00004668,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.510573
4908,validation_extract,ML00004668_frag_2,ML00004668,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.510832
4909,validation_extract,ML00004668_frag_3,ML00004668,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.511074
4910,validation_extract,ML00004668_frag_4,ML00004668,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.511312
4911,validation_extract,ML00004668_frag_5,ML00004668,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.511546
4912,validation_extract,ML00004668_frag_6,ML00004668,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:33.512049
4913,validation_extract,ML00004668_frag_7,ML00004668,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.512456
4914,validation_extract,ML00004668_frag_8,ML00004668,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.512703
4915,validation_extract,ML00004668_frag_9,ML00004668,,13,[13*]OC(=O)NC1CCCCC1,*OC(=O)NC1CCCCC1,True,1,True,SINGLE,2026-03-19 06:55:33.513054
4916,validation_extract,ML00004668_frag_10,ML00004668,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.513291
4917,validation_extract,ML00004313_frag_0,ML00004313,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.570789
4918,validation_extract,ML00004313_frag_1,ML00004313,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.571003
4919,validation_extract,ML00004313_frag_2,ML00004313,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.571202
4920,validation_extract,ML00004313_frag_3,ML00004313,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.571391
4921,validation_extract,ML00004313_frag_4,ML00004313,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.571581
4922,validation_extract,ML00004313_frag_5,ML00004313,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.571772
4923,validation_extract,ML00004313_frag_6,ML00004313,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.571960
4924,validation_extract,ML00004313_frag_7,ML00004313,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.572147
4925,validation_extract,ML00004313_frag_8,ML00004313,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.572345
4926,validation_extract,ML00004313_frag_9,ML00004313,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.572710
4927,validation_extract,ML00004313_frag_10,ML00004313,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.572907
4928,validation_extract,ML00004313_frag_11,ML00004313,,13,[13*]OC(=O)Cc1ccccc1F,*OC(=O)Cc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:55:33.573227
4929,validation_extract,ML00004313_frag_12,ML00004313,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.573423
4930,validation_extract,ML00002251_frag_0,ML00002251,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.634567
4931,validation_extract,ML00002251_frag_1,ML00002251,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.634796
4932,validation_extract,ML00002251_frag_2,ML00002251,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.635013
4933,validation_extract,ML00002251_frag_3,ML00002251,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.635214
4934,validation_extract,ML00002251_frag_4,ML00002251,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.635412
4935,validation_extract,ML00002251_frag_5,ML00002251,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.635608
4936,validation_extract,ML00002251_frag_6,ML00002251,,10,[10*]OC(=O)N/C=C/c1ccc2ccccc2n1,*OC(=O)N/C=C/c1ccc2ccccc2n1,True,1,True,SINGLE,2026-03-19 06:55:33.636025
4937,validation_extract,ML00002251_frag_7,ML00002251,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.636377
4938,validation_extract,ML00002251_frag_8,ML00002251,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.636584
4939,validation_extract,ML00002251_frag_9,ML00002251,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.636782
4940,validation_extract,ML00002251_frag_10,ML00002251,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.636977
4941,validation_extract,ML00002369_frag_0,ML00002369,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.691299
4942,validation_extract,ML00002369_frag_1,ML00002369,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:33.691540
4943,validation_extract,ML00002369_frag_2,ML00002369,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.691823
4944,validation_extract,ML00002369_frag_3,ML00002369,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.692030
4945,validation_extract,ML00002369_frag_4,ML00002369,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.692233
4946,validation_extract,ML00002369_frag_5,ML00002369,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.692440
4947,validation_extract,ML00002369_frag_6,ML00002369,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.692651
4948,validation_extract,ML00002369_frag_7,ML00002369,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.693008
4949,validation_extract,ML00002369_frag_8,ML00002369,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.693213
4950,validation_extract,ML00002369_frag_9,ML00002369,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.693419
4951,validation_extract,ML00002369_frag_10,ML00002369,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.693621
4952,validation_extract,ML00005539_frag_0,ML00005539,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.747554
4953,validation_extract,ML00005539_frag_1,ML00005539,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.747788
4954,validation_extract,ML00005539_frag_2,ML00005539,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.747999
4955,validation_extract,ML00005539_frag_3,ML00005539,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.748203
4956,validation_extract,ML00005539_frag_4,ML00005539,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.748403
4957,validation_extract,ML00005539_frag_5,ML00005539,,7,[7*]=NOCCNCCCOCCCNCc1ccccc1,*=NOCCNCCCOCCCNCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:33.748840
4958,validation_extract,ML00005539_frag_6,ML00005539,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.749051
4959,validation_extract,ML00005539_frag_7,ML00005539,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.749253
4960,validation_extract,ML00005539_frag_8,ML00005539,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.749469
4961,validation_extract,ML00005539_frag_9,ML00005539,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.749824
4962,validation_extract,ML00005539_frag_10,ML00005539,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.750031
4963,validation_extract,ML00005539_frag_11,ML00005539,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.750234
4964,validation_extract,ML00005539_frag_12,ML00005539,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.750436
4965,validation_extract,ML00007752_frag_0,ML00007752,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.813127
4966,validation_extract,ML00007752_frag_1,ML00007752,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.813312
4967,validation_extract,ML00004501_frag_0,ML00004501,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.844063
4968,validation_extract,ML00004501_frag_1,ML00004501,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.844371
4969,validation_extract,ML00004501_frag_2,ML00004501,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.844642
4970,validation_extract,ML00004501_frag_3,ML00004501,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.844908
4971,validation_extract,ML00004501_frag_4,ML00004501,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.845168
4972,validation_extract,ML00004501_frag_5,ML00004501,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:33.845579
4973,validation_extract,ML00004501_frag_6,ML00004501,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.845855
4974,validation_extract,ML00004501_frag_7,ML00004501,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.846118
4975,validation_extract,ML00004501_frag_8,ML00004501,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:33.846379
4976,validation_extract,ML00004501_frag_9,ML00004501,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccc([N+](=O)[O-])cc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:55:33.846983
4977,validation_extract,ML00004501_frag_10,ML00004501,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.847253
4978,validation_extract,ML00004501_frag_11,ML00004501,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:33.847693
4979,validation_extract,ML00004501_frag_12,ML00004501,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.847956
4980,validation_extract,ML00004656_frag_0,ML00004656,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.919288
4981,validation_extract,ML00004656_frag_1,ML00004656,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.919578
4982,validation_extract,ML00004656_frag_2,ML00004656,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.919859
4983,validation_extract,ML00004656_frag_3,ML00004656,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.920096
4984,validation_extract,ML00004656_frag_4,ML00004656,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.920332
4985,validation_extract,ML00004656_frag_5,ML00004656,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.920565
4986,validation_extract,ML00004656_frag_6,ML00004656,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.920809
4987,validation_extract,ML00004656_frag_7,ML00004656,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.921213
4988,validation_extract,ML00004656_frag_8,ML00004656,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.921454
4989,validation_extract,ML00004656_frag_9,ML00004656,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:33.921842
4990,validation_extract,ML00004656_frag_10,ML00004656,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.922078
4991,validation_extract,ML00002815_frag_0,ML00002815,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:33.976308
4992,validation_extract,ML00002815_frag_1,ML00002815,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.976567
4993,validation_extract,ML00002815_frag_2,ML00002815,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.976825
4994,validation_extract,ML00002815_frag_3,ML00002815,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:33.977034
4995,validation_extract,ML00002815_frag_4,ML00002815,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.977234
4996,validation_extract,ML00002815_frag_5,ML00002815,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.977437
4997,validation_extract,ML00002815_frag_6,ML00002815,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:33.977648
4998,validation_extract,ML00002815_frag_7,ML00002815,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:33.978004
4999,validation_extract,ML00002815_frag_8,ML00002815,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.978213
5000,validation_extract,ML00002815_frag_9,ML00002815,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:33.978412
5001,validation_extract,ML00003164_frag_0,ML00003164,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.029324
5002,validation_extract,ML00003164_frag_1,ML00003164,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.029561
5003,validation_extract,ML00003164_frag_2,ML00003164,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.029778
5004,validation_extract,ML00003164_frag_3,ML00003164,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.030032
5005,validation_extract,ML00003164_frag_4,ML00003164,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:34.030292
5006,validation_extract,ML00003164_frag_5,ML00003164,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.030506
5007,validation_extract,ML00003164_frag_6,ML00003164,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.030720
5008,validation_extract,ML00003164_frag_7,ML00003164,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.031129
5009,validation_extract,ML00003164_frag_8,ML00003164,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.031346
5010,validation_extract,ML00003164_frag_9,ML00003164,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.031558
5011,validation_extract,ML00003164_frag_10,ML00003164,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.031766
5012,validation_extract,ML00003164_frag_11,ML00003164,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:34.031970
5013,validation_extract,ML00002961_frag_0,ML00002961,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.090237
5014,validation_extract,ML00002961_frag_1,ML00002961,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.090458
5015,validation_extract,ML00002961_frag_2,ML00002961,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.090663
5016,validation_extract,ML00002961_frag_3,ML00002961,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.090863
5017,validation_extract,ML00002961_frag_4,ML00002961,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.091062
5018,validation_extract,ML00002961_frag_5,ML00002961,,7,[7*]NC1CCCCC1,*NC1CCCCC1,True,1,True,SINGLE,2026-03-19 06:55:34.091347
5019,validation_extract,ML00002961_frag_6,ML00002961,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.091551
5020,validation_extract,ML00002961_frag_7,ML00002961,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.091749
5021,validation_extract,ML00002961_frag_8,ML00002961,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.091944
5022,validation_extract,ML00002961_frag_9,ML00002961,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:34.092266
5023,validation_extract,ML00002961_frag_10,ML00002961,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.092468
5024,validation_extract,ML00002961_frag_11,ML00002961,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:34.092783
5025,validation_extract,ML00002961_frag_12,ML00002961,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.092982
5026,validation_extract,ML00008466_frag_0,ML00008466,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.151708
5027,validation_extract,ML00008466_frag_1,ML00008466,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.151875
5028,validation_extract,ML00000765_frag_0,ML00000765,CHEMBL12265,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.177609
5029,validation_extract,ML00000765_frag_1,ML00000765,CHEMBL12265,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.177850
5030,validation_extract,ML00000765_frag_2,ML00000765,CHEMBL12265,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.178080
5031,validation_extract,ML00000765_frag_3,ML00000765,CHEMBL12265,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.178286
5032,validation_extract,ML00000765_frag_4,ML00000765,CHEMBL12265,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.178481
5033,validation_extract,ML00000765_frag_5,ML00000765,CHEMBL12265,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.178674
5034,validation_extract,ML00000765_frag_6,ML00000765,CHEMBL12265,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.178877
5035,validation_extract,ML00000765_frag_7,ML00000765,CHEMBL12265,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.179244
5036,validation_extract,ML00000765_frag_8,ML00000765,CHEMBL12265,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.179445
5037,validation_extract,ML00000765_frag_9,ML00000765,CHEMBL12265,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.179638
5038,validation_extract,ML00000765_frag_10,ML00000765,CHEMBL12265,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.179826
5039,validation_extract,ML00005494_frag_0,ML00005494,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.234081
5040,validation_extract,ML00005494_frag_1,ML00005494,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.234308
5041,validation_extract,ML00005494_frag_2,ML00005494,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.234522
5042,validation_extract,ML00005494_frag_3,ML00005494,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.234732
5043,validation_extract,ML00005494_frag_4,ML00005494,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.234943
5044,validation_extract,ML00005494_frag_5,ML00005494,,7,[7*]=NOCCOc1ccccc1,*=NOCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:34.235304
5045,validation_extract,ML00005494_frag_6,ML00005494,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.235513
5046,validation_extract,ML00005494_frag_7,ML00005494,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.235721
5047,validation_extract,ML00005494_frag_8,ML00005494,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.235926
5048,validation_extract,ML00005494_frag_9,ML00005494,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.236284
5049,validation_extract,ML00005494_frag_10,ML00005494,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.236495
5050,validation_extract,ML00005494_frag_11,ML00005494,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:34.236844
5051,validation_extract,ML00005494_frag_12,ML00005494,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.237054
5052,validation_extract,ML00004669_frag_0,ML00004669,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.299417
5053,validation_extract,ML00004669_frag_1,ML00004669,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.299708
5054,validation_extract,ML00004669_frag_2,ML00004669,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.299984
5055,validation_extract,ML00004669_frag_3,ML00004669,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.300215
5056,validation_extract,ML00004669_frag_4,ML00004669,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.300443
5057,validation_extract,ML00004669_frag_5,ML00004669,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.300672
5058,validation_extract,ML00004669_frag_6,ML00004669,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.300908
5059,validation_extract,ML00004669_frag_7,ML00004669,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.301299
5060,validation_extract,ML00004669_frag_8,ML00004669,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.301531
5061,validation_extract,ML00004669_frag_9,ML00004669,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:34.301874
5062,validation_extract,ML00004669_frag_10,ML00004669,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.302103
5063,validation_extract,ML00001681_frag_0,ML00001681,CHEMBL3954863,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.362448
5064,validation_extract,ML00001681_frag_1,ML00001681,CHEMBL3954863,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.362627
5065,validation_extract,ML00001681_frag_2,ML00001681,CHEMBL3954863,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.362796
5066,validation_extract,ML00001681_frag_3,ML00001681,CHEMBL3954863,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.362956
5067,validation_extract,ML00001681_frag_4,ML00001681,CHEMBL3954863,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.363113
5068,validation_extract,ML00003580_frag_0,ML00003580,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.398614
5069,validation_extract,ML00003580_frag_1,ML00003580,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.398840
5070,validation_extract,ML00003580_frag_2,ML00003580,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.399049
5071,validation_extract,ML00003580_frag_3,ML00003580,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.399245
5072,validation_extract,ML00003580_frag_4,ML00003580,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.399437
5073,validation_extract,ML00003580_frag_5,ML00003580,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:34.399665
5074,validation_extract,ML00003580_frag_6,ML00003580,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.400023
5075,validation_extract,ML00003580_frag_7,ML00003580,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.400219
5076,validation_extract,ML00003580_frag_8,ML00003580,,13,[13*]OC(=O)Cc1cccs1,*OC(=O)Cc1cccs1,True,1,True,SINGLE,2026-03-19 06:55:34.400521
5077,validation_extract,ML00003580_frag_9,ML00003580,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.400716
5078,validation_extract,ML00004748_frag_0,ML00004748,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.453488
5079,validation_extract,ML00004748_frag_1,ML00004748,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.453735
5080,validation_extract,ML00004748_frag_2,ML00004748,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.454038
5081,validation_extract,ML00004748_frag_3,ML00004748,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.454265
5082,validation_extract,ML00004748_frag_4,ML00004748,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.454485
5083,validation_extract,ML00004748_frag_5,ML00004748,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.454706
5084,validation_extract,ML00004748_frag_6,ML00004748,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.454936
5085,validation_extract,ML00004748_frag_7,ML00004748,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.455343
5086,validation_extract,ML00004748_frag_8,ML00004748,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.455570
5087,validation_extract,ML00004748_frag_9,ML00004748,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:34.455912
5088,validation_extract,ML00004748_frag_10,ML00004748,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.456136
5089,validation_extract,ML00004436_frag_0,ML00004436,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.512484
5090,validation_extract,ML00004436_frag_1,ML00004436,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.512744
5091,validation_extract,ML00004436_frag_2,ML00004436,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.512986
5092,validation_extract,ML00004436_frag_3,ML00004436,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.513223
5093,validation_extract,ML00004436_frag_4,ML00004436,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.513458
5094,validation_extract,ML00004436_frag_5,ML00004436,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.513694
5095,validation_extract,ML00004436_frag_6,ML00004436,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.513928
5096,validation_extract,ML00004436_frag_7,ML00004436,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.514161
5097,validation_extract,ML00004436_frag_8,ML00004436,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.514411
5098,validation_extract,ML00004436_frag_9,ML00004436,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.514815
5099,validation_extract,ML00004436_frag_10,ML00004436,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.515060
5100,validation_extract,ML00004436_frag_11,ML00004436,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:34.515715
5101,validation_extract,ML00004436_frag_12,ML00004436,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.515968
5102,validation_extract,ML00004151_frag_0,ML00004151,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.578058
5103,validation_extract,ML00004151_frag_1,ML00004151,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.578280
5104,validation_extract,ML00004151_frag_2,ML00004151,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.578487
5105,validation_extract,ML00004151_frag_3,ML00004151,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.578697
5106,validation_extract,ML00004151_frag_4,ML00004151,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.578891
5107,validation_extract,ML00004151_frag_5,ML00004151,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.579082
5108,validation_extract,ML00004151_frag_6,ML00004151,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.579273
5109,validation_extract,ML00004151_frag_7,ML00004151,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.579463
5110,validation_extract,ML00004151_frag_8,ML00004151,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.579662
5111,validation_extract,ML00004151_frag_9,ML00004151,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.580014
5112,validation_extract,ML00004151_frag_10,ML00004151,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.580212
5113,validation_extract,ML00004151_frag_11,ML00004151,,13,[13*]OC(=O)NCCCOCCCC,*OC(=O)NCCCOCCCC,True,1,True,SINGLE,2026-03-19 06:55:34.580500
5114,validation_extract,ML00004151_frag_12,ML00004151,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.580696
5115,validation_extract,ML00004272_frag_0,ML00004272,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.647682
5116,validation_extract,ML00004272_frag_1,ML00004272,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.647904
5117,validation_extract,ML00004272_frag_2,ML00004272,,6,[6*]CC(C(=O)OCC)C(=O)OCC,*CC(C(=O)OCC)C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:55:34.648241
5118,validation_extract,ML00004272_frag_3,ML00004272,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.648454
5119,validation_extract,ML00004272_frag_4,ML00004272,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.648657
5120,validation_extract,ML00004272_frag_5,ML00004272,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.648857
5121,validation_extract,ML00004272_frag_6,ML00004272,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.649066
5122,validation_extract,ML00004272_frag_7,ML00004272,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:34.649448
5123,validation_extract,ML00004272_frag_8,ML00004272,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.649658
5124,validation_extract,ML00004272_frag_9,ML00004272,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.649856
5125,validation_extract,ML00004272_frag_10,ML00004272,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.650051
5126,validation_extract,ML00001895_frag_0,ML00001895,CHEMBL3827476,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.710349
5127,validation_extract,ML00001895_frag_1,ML00001895,CHEMBL3827476,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.710521
5128,validation_extract,ML00003147_frag_0,ML00003147,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.735923
5129,validation_extract,ML00003147_frag_1,ML00003147,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.736155
5130,validation_extract,ML00003147_frag_2,ML00003147,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.736373
5131,validation_extract,ML00003147_frag_3,ML00003147,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:55:34.736786
5132,validation_extract,ML00003147_frag_4,ML00003147,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.736995
5133,validation_extract,ML00003147_frag_5,ML00003147,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.737198
5134,validation_extract,ML00003147_frag_6,ML00003147,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.737410
5135,validation_extract,ML00003147_frag_7,ML00003147,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.737761
5136,validation_extract,ML00003147_frag_8,ML00003147,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.737968
5137,validation_extract,ML00003147_frag_9,ML00003147,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.738167
5138,validation_extract,ML00003147_frag_10,ML00003147,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.738364
5139,validation_extract,ML00010241_frag_0,ML00010241,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.791905
5140,validation_extract,ML00010241_frag_1,ML00010241,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.792096
5141,validation_extract,ML00003813_frag_0,ML00003813,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.818013
5142,validation_extract,ML00003813_frag_1,ML00003813,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.818227
5143,validation_extract,ML00003813_frag_2,ML00003813,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.818431
5144,validation_extract,ML00003813_frag_3,ML00003813,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.818624
5145,validation_extract,ML00003813_frag_4,ML00003813,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.818814
5146,validation_extract,ML00003813_frag_5,ML00003813,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.819008
5147,validation_extract,ML00003813_frag_6,ML00003813,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.819199
5148,validation_extract,ML00003813_frag_7,ML00003813,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.819389
5149,validation_extract,ML00003813_frag_8,ML00003813,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.819576
5150,validation_extract,ML00003813_frag_9,ML00003813,,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1OC(=O)CC,*OC1OC(C)CC(N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:55:34.819958
5151,validation_extract,ML00003813_frag_10,ML00003813,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.820157
5152,validation_extract,ML00003813_frag_11,ML00003813,,13,[13*]O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,*O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:34.820488
5153,validation_extract,ML00003813_frag_12,ML00003813,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.820683
5154,validation_extract,ML00003486_frag_0,ML00003486,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.881335
5155,validation_extract,ML00003486_frag_1,ML00003486,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.881577
5156,validation_extract,ML00003486_frag_2,ML00003486,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.881807
5157,validation_extract,ML00003486_frag_3,ML00003486,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.882004
5158,validation_extract,ML00003486_frag_4,ML00003486,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.882196
5159,validation_extract,ML00003486_frag_5,ML00003486,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.882386
5160,validation_extract,ML00003486_frag_6,ML00003486,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:34.882587
5161,validation_extract,ML00003486_frag_7,ML00003486,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:34.882942
5162,validation_extract,ML00003486_frag_8,ML00003486,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.883139
5163,validation_extract,ML00003486_frag_9,ML00003486,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.883327
5164,validation_extract,ML00003486_frag_10,ML00003486,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.883517
5165,validation_extract,ML00001916_frag_0,ML00001916,CHEMBL3577612,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:34.936712
5166,validation_extract,ML00001916_frag_1,ML00001916,CHEMBL3577612,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.936918
5167,validation_extract,ML00001916_frag_2,ML00001916,CHEMBL3577612,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.937111
5168,validation_extract,ML00001916_frag_3,ML00001916,CHEMBL3577612,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.937309
5169,validation_extract,ML00001916_frag_4,ML00001916,CHEMBL3577612,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.937505
5170,validation_extract,ML00001916_frag_5,ML00001916,CHEMBL3577612,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.937687
5171,validation_extract,ML00001916_frag_6,ML00001916,CHEMBL3577612,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.937870
5172,validation_extract,ML00001916_frag_7,ML00001916,CHEMBL3577612,11,[11*]OCc1cn(CCNC(=N)NC(=O)NC)nn1,*OCc1cn(CCNC(=N)NC(=O)NC)nn1,True,1,True,SINGLE,2026-03-19 06:55:34.938236
5173,validation_extract,ML00001916_frag_8,ML00001916,CHEMBL3577612,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.938428
5174,validation_extract,ML00001916_frag_9,ML00001916,CHEMBL3577612,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:34.938609
5175,validation_extract,ML00001916_frag_10,ML00001916,CHEMBL3577612,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.938791
5176,validation_extract,ML00006740_frag_0,ML00006740,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:34.996458
5177,validation_extract,ML00006740_frag_1,ML00006740,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:34.996637
5178,validation_extract,ML00004499_frag_0,ML00004499,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.023036
5179,validation_extract,ML00004499_frag_1,ML00004499,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.023297
5180,validation_extract,ML00004499_frag_2,ML00004499,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.023542
5181,validation_extract,ML00004499_frag_3,ML00004499,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.023787
5182,validation_extract,ML00004499_frag_4,ML00004499,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.024029
5183,validation_extract,ML00004499_frag_5,ML00004499,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.024279
5184,validation_extract,ML00004499_frag_6,ML00004499,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.024517
5185,validation_extract,ML00004499_frag_7,ML00004499,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.024755
5186,validation_extract,ML00004499_frag_8,ML00004499,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:35.025008
5187,validation_extract,ML00004499_frag_9,ML00004499,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:55:35.025613
5188,validation_extract,ML00004499_frag_10,ML00004499,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.025867
5189,validation_extract,ML00004499_frag_11,ML00004499,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)C)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.026267
5190,validation_extract,ML00004499_frag_12,ML00004499,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.026518
5191,validation_extract,ML00003751_frag_0,ML00003751,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.088985
5192,validation_extract,ML00003751_frag_1,ML00003751,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.089201
5193,validation_extract,ML00003751_frag_2,ML00003751,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.089401
5194,validation_extract,ML00003751_frag_3,ML00003751,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.089595
5195,validation_extract,ML00003751_frag_4,ML00003751,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.089796
5196,validation_extract,ML00003751_frag_5,ML00003751,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.089993
5197,validation_extract,ML00003751_frag_6,ML00003751,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.090182
5198,validation_extract,ML00003751_frag_7,ML00003751,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.090371
5199,validation_extract,ML00003751_frag_8,ML00003751,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:35.090573
5200,validation_extract,ML00003751_frag_9,ML00003751,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.090923
5201,validation_extract,ML00003751_frag_10,ML00003751,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.091125
5202,validation_extract,ML00003751_frag_11,ML00003751,,13,[13*]OC(=O)Cc1ccc([N+](=O)[O-])cc1,*OC(=O)Cc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:55:35.091465
5203,validation_extract,ML00003751_frag_12,ML00003751,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.091658
5204,validation_extract,ML00002024_frag_0,ML00002024,CHEMBL3963562,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.150708
5205,validation_extract,ML00002024_frag_1,ML00002024,CHEMBL3963562,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.150886
5206,validation_extract,ML00002024_frag_2,ML00002024,CHEMBL3963562,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.151062
5207,validation_extract,ML00002024_frag_3,ML00002024,CHEMBL3963562,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.151229
5208,validation_extract,ML00002024_frag_4,ML00002024,CHEMBL3963562,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.151392
5209,validation_extract,ML00008011_frag_0,ML00008011,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.184575
5210,validation_extract,ML00010804_frag_0,ML00010804,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.206075
5211,validation_extract,ML00010804_frag_1,ML00010804,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.206270
5212,validation_extract,ML00002253_frag_0,ML00002253,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.244963
5213,validation_extract,ML00002253_frag_1,ML00002253,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.245217
5214,validation_extract,ML00002253_frag_2,ML00002253,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.245454
5215,validation_extract,ML00002253_frag_3,ML00002253,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.245676
5216,validation_extract,ML00002253_frag_4,ML00002253,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.245892
5217,validation_extract,ML00002253_frag_5,ML00002253,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.246105
5218,validation_extract,ML00002253_frag_6,ML00002253,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)o1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)o1,True,1,True,SINGLE,2026-03-19 06:55:35.246567
5219,validation_extract,ML00002253_frag_7,ML00002253,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.246949
5220,validation_extract,ML00002253_frag_8,ML00002253,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.247175
5221,validation_extract,ML00002253_frag_9,ML00002253,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.247391
5222,validation_extract,ML00002253_frag_10,ML00002253,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.247602
5223,validation_extract,ML00002253_frag_11,ML00002253,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:35.247807
5224,validation_extract,ML00000243_frag_0,ML00000243,CHEMBL83305,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.310750
5225,validation_extract,ML00000243_frag_1,ML00000243,CHEMBL83305,11,[11*]=NOCC(=O)Nc1cccnc1,*=NOCC(=O)Nc1cccnc1,True,1,True,DOUBLE,2026-03-19 06:55:35.311101
5226,validation_extract,ML00007924_frag_0,ML00007924,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.341210
5227,validation_extract,ML00007924_frag_1,ML00007924,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.341381
5228,validation_extract,ML00005601_frag_0,ML00005601,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.374417
5229,validation_extract,ML00005601_frag_1,ML00005601,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.374652
5230,validation_extract,ML00005601_frag_2,ML00005601,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.374872
5231,validation_extract,ML00005601_frag_3,ML00005601,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.375091
5232,validation_extract,ML00005601_frag_4,ML00005601,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.375303
5233,validation_extract,ML00005601_frag_5,ML00005601,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.375512
5234,validation_extract,ML00005601_frag_6,ML00005601,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.375720
5235,validation_extract,ML00005601_frag_7,ML00005601,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.375930
5236,validation_extract,ML00005601_frag_8,ML00005601,,10,[10*]OC/C=N/Oc1ccccc1,*OC/C=N/Oc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:35.376293
5237,validation_extract,ML00005601_frag_9,ML00005601,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.376664
5238,validation_extract,ML00005601_frag_10,ML00005601,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.376895
5239,validation_extract,ML00005601_frag_11,ML00005601,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.377251
5240,validation_extract,ML00005601_frag_12,ML00005601,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.377472
5241,validation_extract,ML00004331_frag_0,ML00004331,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.438875
5242,validation_extract,ML00004331_frag_1,ML00004331,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.439091
5243,validation_extract,ML00004331_frag_2,ML00004331,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.439294
5244,validation_extract,ML00004331_frag_3,ML00004331,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.439490
5245,validation_extract,ML00004331_frag_4,ML00004331,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.439689
5246,validation_extract,ML00004331_frag_5,ML00004331,,7,[7*]=NOC/C=C/c1ccc2c(c1)OCO2,*=NOC/C=C/c1ccc2c(c1)OCO2,True,1,True,DOUBLE,2026-03-19 06:55:35.440078
5247,validation_extract,ML00004331_frag_6,ML00004331,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.440278
5248,validation_extract,ML00004331_frag_7,ML00004331,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.440474
5249,validation_extract,ML00004331_frag_8,ML00004331,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:35.440679
5250,validation_extract,ML00004331_frag_9,ML00004331,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.441021
5251,validation_extract,ML00004331_frag_10,ML00004331,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.441227
5252,validation_extract,ML00004331_frag_11,ML00004331,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.441422
5253,validation_extract,ML00004331_frag_12,ML00004331,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.441615
5254,validation_extract,ML00002872_frag_0,ML00002872,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.503016
5255,validation_extract,ML00002872_frag_1,ML00002872,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.503250
5256,validation_extract,ML00002872_frag_2,ML00002872,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.503474
5257,validation_extract,ML00002872_frag_3,ML00002872,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.503670
5258,validation_extract,ML00002872_frag_4,ML00002872,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.503874
5259,validation_extract,ML00002872_frag_5,ML00002872,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.504073
5260,validation_extract,ML00002872_frag_6,ML00002872,,10,[10*]OCC#CCc1ccc(-c2cnccn2)cc1,*OCC#CCc1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:35.504473
5261,validation_extract,ML00002872_frag_7,ML00002872,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.504820
5262,validation_extract,ML00002872_frag_8,ML00002872,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.505033
5263,validation_extract,ML00002872_frag_9,ML00002872,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.505234
5264,validation_extract,ML00002872_frag_10,ML00002872,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.505440
5265,validation_extract,ML00001656_frag_0,ML00001656,CHEMBL1269443,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.560382
5266,validation_extract,ML00001656_frag_1,ML00001656,CHEMBL1269443,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.560613
5267,validation_extract,ML00001656_frag_2,ML00001656,CHEMBL1269443,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.560834
5268,validation_extract,ML00001656_frag_3,ML00001656,CHEMBL1269443,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.561044
5269,validation_extract,ML00001656_frag_4,ML00001656,CHEMBL1269443,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.561251
5270,validation_extract,ML00001656_frag_5,ML00001656,CHEMBL1269443,7,[7*]OCCNC(=S)NCCC,*OCCNC(=S)NCCC,True,1,True,SINGLE,2026-03-19 06:55:35.561550
5271,validation_extract,ML00001656_frag_6,ML00001656,CHEMBL1269443,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.561761
5272,validation_extract,ML00001656_frag_7,ML00001656,CHEMBL1269443,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.561969
5273,validation_extract,ML00001656_frag_8,ML00001656,CHEMBL1269443,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.562173
5274,validation_extract,ML00001656_frag_9,ML00001656,CHEMBL1269443,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.562565
5275,validation_extract,ML00001656_frag_10,ML00001656,CHEMBL1269443,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.562783
5276,validation_extract,ML00001656_frag_11,ML00001656,CHEMBL1269443,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.563137
5277,validation_extract,ML00001656_frag_12,ML00001656,CHEMBL1269443,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.563348
5278,validation_extract,ML00009813_frag_0,ML00009813,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.630344
5279,validation_extract,ML00009813_frag_1,ML00009813,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.630557
5280,validation_extract,ML00009813_frag_2,ML00009813,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.630750
5281,validation_extract,ML00009813_frag_3,ML00009813,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.630940
5282,validation_extract,ML00009813_frag_4,ML00009813,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.631124
5283,validation_extract,ML00009813_frag_5,ML00009813,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.631311
5284,validation_extract,ML00009813_frag_6,ML00009813,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.631494
5285,validation_extract,ML00009813_frag_7,ML00009813,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.631679
5286,validation_extract,ML00009813_frag_8,ML00009813,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:35.631877
5287,validation_extract,ML00009813_frag_9,ML00009813,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:35.632222
5288,validation_extract,ML00009813_frag_10,ML00009813,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.632416
5289,validation_extract,ML00009813_frag_11,ML00009813,,13,[13*]Oc1ccccc1[N+](=O)[O-],*Oc1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:55:35.632723
5290,validation_extract,ML00009813_frag_12,ML00009813,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.632914
5291,validation_extract,ML00007742_frag_0,ML00007742,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.692438
5292,validation_extract,ML00007742_frag_1,ML00007742,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.692611
5293,validation_extract,ML00007742_frag_2,ML00007742,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.692767
5294,validation_extract,ML00007742_frag_3,ML00007742,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.692917
5295,validation_extract,ML00005965_frag_0,ML00005965,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.726213
5296,validation_extract,ML00005965_frag_1,ML00005965,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.726452
5297,validation_extract,ML00005965_frag_2,ML00005965,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.726667
5298,validation_extract,ML00005965_frag_3,ML00005965,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.726887
5299,validation_extract,ML00005965_frag_4,ML00005965,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.727095
5300,validation_extract,ML00005965_frag_5,ML00005965,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.727305
5301,validation_extract,ML00005965_frag_6,ML00005965,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.727510
5302,validation_extract,ML00005965_frag_7,ML00005965,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.727717
5303,validation_extract,ML00005965_frag_8,ML00005965,,10,[10*]O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.728094
5304,validation_extract,ML00005965_frag_9,ML00005965,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.728458
5305,validation_extract,ML00005965_frag_10,ML00005965,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.728677
5306,validation_extract,ML00005965_frag_11,ML00005965,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.729022
5307,validation_extract,ML00005965_frag_12,ML00005965,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.729235
5308,validation_extract,ML00006729_frag_0,ML00006729,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.788703
5309,validation_extract,ML00006729_frag_1,ML00006729,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.788882
5310,validation_extract,ML00001853_frag_0,ML00001853,CHEMBL1099077,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.813689
5311,validation_extract,ML00001853_frag_1,ML00001853,CHEMBL1099077,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.813867
5312,validation_extract,ML00001853_frag_2,ML00001853,CHEMBL1099077,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.814038
5313,validation_extract,ML00001853_frag_3,ML00001853,CHEMBL1099077,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.814194
5314,validation_extract,ML00001853_frag_4,ML00001853,CHEMBL1099077,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.814352
5315,validation_extract,ML00001975_frag_0,ML00001975,CHEMBL3577620,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.849651
5316,validation_extract,ML00001975_frag_1,ML00001975,CHEMBL3577620,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.849870
5317,validation_extract,ML00001975_frag_2,ML00001975,CHEMBL3577620,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.850068
5318,validation_extract,ML00001975_frag_3,ML00001975,CHEMBL3577620,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.850277
5319,validation_extract,ML00001975_frag_4,ML00001975,CHEMBL3577620,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.850595
5320,validation_extract,ML00001975_frag_5,ML00001975,CHEMBL3577620,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.850875
5321,validation_extract,ML00001975_frag_6,ML00001975,CHEMBL3577620,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.851067
5322,validation_extract,ML00001975_frag_7,ML00001975,CHEMBL3577620,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:55:35.851295
5323,validation_extract,ML00001975_frag_8,ML00001975,CHEMBL3577620,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.851485
5324,validation_extract,ML00001975_frag_9,ML00001975,CHEMBL3577620,13,[13*]OC(=O)NCCCNC(=N)NC(=O)NC,*OC(=O)NCCCNC(=N)NC(=O)NC,True,1,True,SINGLE,2026-03-19 06:55:35.851809
5325,validation_extract,ML00001975_frag_10,ML00001975,CHEMBL3577620,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.852026
5326,validation_extract,ML00002559_frag_0,ML00002559,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:35.910362
5327,validation_extract,ML00002559_frag_1,ML00002559,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.910590
5328,validation_extract,ML00002559_frag_2,ML00002559,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.910804
5329,validation_extract,ML00002559_frag_3,ML00002559,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.911006
5330,validation_extract,ML00002559_frag_4,ML00002559,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.911218
5331,validation_extract,ML00002559_frag_5,ML00002559,,7,[7*]n1cccc1,*n1cccc1,True,1,True,SINGLE,2026-03-19 06:55:35.911508
5332,validation_extract,ML00002559_frag_6,ML00002559,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.911715
5333,validation_extract,ML00002559_frag_7,ML00002559,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.911918
5334,validation_extract,ML00002559_frag_8,ML00002559,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.912114
5335,validation_extract,ML00002559_frag_9,ML00002559,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:35.912482
5336,validation_extract,ML00002559_frag_10,ML00002559,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.912695
5337,validation_extract,ML00002559_frag_11,ML00002559,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.913046
5338,validation_extract,ML00002559_frag_12,ML00002559,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.913248
5339,validation_extract,ML00007667_frag_0,ML00007667,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.976070
5340,validation_extract,ML00007667_frag_1,ML00007667,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.976248
5341,validation_extract,ML00007667_frag_2,ML00007667,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.976416
5342,validation_extract,ML00007667_frag_3,ML00007667,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.976586
5343,validation_extract,ML00007667_frag_4,ML00007667,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:35.976746
5344,validation_extract,ML00007667_frag_5,ML00007667,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.976925
5345,validation_extract,ML00007667_frag_6,ML00007667,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:35.977086
5346,validation_extract,ML00007667_frag_7,ML00007667,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.977245
5347,validation_extract,ML00007667_frag_8,ML00007667,,13,[13*]O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:35.977544
5348,validation_extract,ML00007667_frag_9,ML00007667,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:35.977708
5349,validation_extract,ML00006203_frag_0,ML00006203,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.028703
5350,validation_extract,ML00006203_frag_1,ML00006203,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.028986
5351,validation_extract,ML00006203_frag_2,ML00006203,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.029256
5352,validation_extract,ML00006203_frag_3,ML00006203,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.029481
5353,validation_extract,ML00006203_frag_4,ML00006203,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.029706
5354,validation_extract,ML00006203_frag_5,ML00006203,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.029931
5355,validation_extract,ML00006203_frag_6,ML00006203,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:36.030169
5356,validation_extract,ML00006203_frag_7,ML00006203,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.030550
5357,validation_extract,ML00006203_frag_8,ML00006203,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.030776
5358,validation_extract,ML00006203_frag_9,ML00006203,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:36.031118
5359,validation_extract,ML00006203_frag_10,ML00006203,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.031341
5360,validation_extract,ML00008492_frag_0,ML00008492,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.085184
5361,validation_extract,ML00008492_frag_1,ML00008492,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.085378
5362,validation_extract,ML00006056_frag_0,ML00006056,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.111730
5363,validation_extract,ML00006056_frag_1,ML00006056,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.111972
5364,validation_extract,ML00006056_frag_2,ML00006056,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.112194
5365,validation_extract,ML00006056_frag_3,ML00006056,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.112410
5366,validation_extract,ML00006056_frag_4,ML00006056,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.112623
5367,validation_extract,ML00006056_frag_5,ML00006056,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.112838
5368,validation_extract,ML00006056_frag_6,ML00006056,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.113054
5369,validation_extract,ML00006056_frag_7,ML00006056,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.113268
5370,validation_extract,ML00006056_frag_8,ML00006056,,10,[10*]OCCNCCCc1ccccc1,*OCCNCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:36.113627
5371,validation_extract,ML00006056_frag_9,ML00006056,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.114003
5372,validation_extract,ML00006056_frag_10,ML00006056,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.114227
5373,validation_extract,ML00006056_frag_11,ML00006056,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:36.114584
5374,validation_extract,ML00006056_frag_12,ML00006056,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.114807
5375,validation_extract,ML00003809_frag_0,ML00003809,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.176317
5376,validation_extract,ML00003809_frag_1,ML00003809,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.176536
5377,validation_extract,ML00003809_frag_2,ML00003809,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.176741
5378,validation_extract,ML00003809_frag_3,ML00003809,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.176942
5379,validation_extract,ML00003809_frag_4,ML00003809,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.177135
5380,validation_extract,ML00003809_frag_5,ML00003809,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.177328
5381,validation_extract,ML00003809_frag_6,ML00003809,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.177521
5382,validation_extract,ML00003809_frag_7,ML00003809,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.177716
5383,validation_extract,ML00003809_frag_8,ML00003809,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.177907
5384,validation_extract,ML00003809_frag_9,ML00003809,,11,[11*]OC1OC(C)CC(N(C)C)C1OC(=O)CC,*OC1OC(C)CC(N(C)C)C1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:55:36.178273
5385,validation_extract,ML00003809_frag_10,ML00003809,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.178474
5386,validation_extract,ML00003809_frag_11,ML00003809,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:36.178788
5387,validation_extract,ML00003809_frag_12,ML00003809,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.178985
5388,validation_extract,ML00010222_frag_0,ML00010222,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.246999
5389,validation_extract,ML00010222_frag_1,ML00010222,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.247215
5390,validation_extract,ML00010222_frag_2,ML00010222,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.247411
5391,validation_extract,ML00010222_frag_3,ML00010222,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.247590
5392,validation_extract,ML00010222_frag_4,ML00010222,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.247760
5393,validation_extract,ML00010222_frag_5,ML00010222,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.247928
5394,validation_extract,ML00010222_frag_6,ML00010222,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.248280
5395,validation_extract,ML00010222_frag_7,ML00010222,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.248456
5396,validation_extract,ML00010222_frag_8,ML00010222,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.248626
5397,validation_extract,ML00010222_frag_9,ML00010222,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.248793
5398,validation_extract,ML00004678_frag_0,ML00004678,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.310859
5399,validation_extract,ML00004678_frag_1,ML00004678,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.311128
5400,validation_extract,ML00004678_frag_2,ML00004678,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.311366
5401,validation_extract,ML00004678_frag_3,ML00004678,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.311722
5402,validation_extract,ML00004678_frag_4,ML00004678,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.312022
5403,validation_extract,ML00004678_frag_5,ML00004678,,7,[7*]=NOCCCCCCCCCCCCCC,*=NOCCCCCCCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:55:36.312497
5404,validation_extract,ML00004678_frag_6,ML00004678,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.312775
5405,validation_extract,ML00004678_frag_7,ML00004678,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.313026
5406,validation_extract,ML00004678_frag_8,ML00004678,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.313309
5407,validation_extract,ML00004678_frag_9,ML00004678,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.313801
5408,validation_extract,ML00004678_frag_10,ML00004678,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.314114
5409,validation_extract,ML00004678_frag_11,ML00004678,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:36.314618
5410,validation_extract,ML00004678_frag_12,ML00004678,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.314949
5411,validation_extract,ML00007572_frag_0,ML00007572,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.377864
5412,validation_extract,ML00007572_frag_1,ML00007572,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.378050
5413,validation_extract,ML00003126_frag_0,ML00003126,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.404667
5414,validation_extract,ML00003126_frag_1,ML00003126,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.404913
5415,validation_extract,ML00003126_frag_2,ML00003126,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.405146
5416,validation_extract,ML00003126_frag_3,ML00003126,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.405359
5417,validation_extract,ML00003126_frag_4,ML00003126,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.405569
5418,validation_extract,ML00003126_frag_5,ML00003126,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.405781
5419,validation_extract,ML00003126_frag_6,ML00003126,,10,[10*]OCC1CC1c1cnc2ccccc2c1,*OCC1CC1c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:36.406214
5420,validation_extract,ML00003126_frag_7,ML00003126,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.406587
5421,validation_extract,ML00003126_frag_8,ML00003126,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.406809
5422,validation_extract,ML00003126_frag_9,ML00003126,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.407018
5423,validation_extract,ML00003126_frag_10,ML00003126,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.407227
5424,validation_extract,ML00006124_frag_0,ML00006124,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.464941
5425,validation_extract,ML00006124_frag_1,ML00006124,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.465202
5426,validation_extract,ML00006124_frag_2,ML00006124,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.465449
5427,validation_extract,ML00006124_frag_3,ML00006124,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.465682
5428,validation_extract,ML00006124_frag_4,ML00006124,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.465907
5429,validation_extract,ML00006124_frag_5,ML00006124,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.466133
5430,validation_extract,ML00006124_frag_6,ML00006124,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:36.466624
5431,validation_extract,ML00006124_frag_7,ML00006124,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.467015
5432,validation_extract,ML00006124_frag_8,ML00006124,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.467249
5433,validation_extract,ML00006124_frag_9,ML00006124,,13,[13*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:55:36.467531
5434,validation_extract,ML00006124_frag_10,ML00006124,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.467759
5435,validation_extract,ML00009146_frag_0,ML00009146,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.522977
5436,validation_extract,ML00009146_frag_1,ML00009146,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.523181
5437,validation_extract,ML00007954_frag_0,ML00007954,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.556770
5438,validation_extract,ML00007954_frag_1,ML00007954,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.556951
5439,validation_extract,ML00000804_frag_0,ML00000804,CHEMBL583091,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.583769
5440,validation_extract,ML00000804_frag_1,ML00000804,CHEMBL583091,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.584045
5441,validation_extract,ML00000804_frag_2,ML00000804,CHEMBL583091,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.584299
5442,validation_extract,ML00000804_frag_3,ML00000804,CHEMBL583091,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.584518
5443,validation_extract,ML00000804_frag_4,ML00000804,CHEMBL583091,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.584721
5444,validation_extract,ML00000804_frag_5,ML00000804,CHEMBL583091,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.584924
5445,validation_extract,ML00000804_frag_6,ML00000804,CHEMBL583091,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.585136
5446,validation_extract,ML00000804_frag_7,ML00000804,CHEMBL583091,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.585517
5447,validation_extract,ML00000804_frag_8,ML00000804,CHEMBL583091,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.585721
5448,validation_extract,ML00000804_frag_9,ML00000804,CHEMBL583091,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.585929
5449,validation_extract,ML00000804_frag_10,ML00000804,CHEMBL583091,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.586136
5450,validation_extract,ML00005497_frag_0,ML00005497,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.641517
5451,validation_extract,ML00005497_frag_1,ML00005497,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.641747
5452,validation_extract,ML00005497_frag_2,ML00005497,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.641961
5453,validation_extract,ML00005497_frag_3,ML00005497,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.642171
5454,validation_extract,ML00005497_frag_4,ML00005497,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.642380
5455,validation_extract,ML00005497_frag_5,ML00005497,,7,[7*]=NOCCc1ccccc1,*=NOCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:36.642725
5456,validation_extract,ML00005497_frag_6,ML00005497,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.642940
5457,validation_extract,ML00005497_frag_7,ML00005497,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.643146
5458,validation_extract,ML00005497_frag_8,ML00005497,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.643350
5459,validation_extract,ML00005497_frag_9,ML00005497,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.643722
5460,validation_extract,ML00005497_frag_10,ML00005497,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.643932
5461,validation_extract,ML00005497_frag_11,ML00005497,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:36.644285
5462,validation_extract,ML00005497_frag_12,ML00005497,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.644496
5463,validation_extract,ML00009740_frag_0,ML00009740,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.706815
5464,validation_extract,ML00009740_frag_1,ML00009740,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.707012
5465,validation_extract,ML00009740_frag_2,ML00009740,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.707201
5466,validation_extract,ML00009740_frag_3,ML00009740,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.707388
5467,validation_extract,ML00009740_frag_4,ML00009740,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.707576
5468,validation_extract,ML00009740_frag_5,ML00009740,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.707752
5469,validation_extract,ML00009740_frag_6,ML00009740,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.707936
5470,validation_extract,ML00009740_frag_7,ML00009740,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.708283
5471,validation_extract,ML00009740_frag_8,ML00009740,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.708472
5472,validation_extract,ML00009740_frag_9,ML00009740,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:36.708790
5473,validation_extract,ML00009740_frag_10,ML00009740,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.708982
5474,validation_extract,ML00008367_frag_0,ML00008367,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.763251
5475,validation_extract,ML00008367_frag_1,ML00008367,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.763436
5476,validation_extract,ML00010777_frag_0,ML00010777,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.789161
5477,validation_extract,ML00010777_frag_1,ML00010777,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.789354
5478,validation_extract,ML00010777_frag_2,ML00010777,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.789533
5479,validation_extract,ML00010777_frag_3,ML00010777,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.789705
5480,validation_extract,ML00010777_frag_4,ML00010777,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.789877
5481,validation_extract,ML00010777_frag_5,ML00010777,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.790044
5482,validation_extract,ML00010777_frag_6,ML00010777,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.790215
5483,validation_extract,ML00010777_frag_7,ML00010777,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.790384
5484,validation_extract,ML00010777_frag_8,ML00010777,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.790554
5485,validation_extract,ML00010777_frag_9,ML00010777,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:36.790735
5486,validation_extract,ML00010777_frag_10,ML00010777,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.791065
5487,validation_extract,ML00010777_frag_11,ML00010777,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.791243
5488,validation_extract,ML00010777_frag_12,ML00010777,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.791415
5489,validation_extract,ML00010777_frag_13,ML00010777,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.791584
5490,validation_extract,ML00001675_frag_0,ML00001675,CHEMBL3914342,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.853682
5491,validation_extract,ML00001675_frag_1,ML00001675,CHEMBL3914342,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.853863
5492,validation_extract,ML00001675_frag_2,ML00001675,CHEMBL3914342,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.854033
5493,validation_extract,ML00001675_frag_3,ML00001675,CHEMBL3914342,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.854197
5494,validation_extract,ML00001675_frag_4,ML00001675,CHEMBL3914342,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.854356
5495,validation_extract,ML00004870_frag_0,ML00004870,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.890718
5496,validation_extract,ML00004870_frag_1,ML00004870,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.890972
5497,validation_extract,ML00004870_frag_2,ML00004870,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.891291
5498,validation_extract,ML00004870_frag_3,ML00004870,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:36.891528
5499,validation_extract,ML00004870_frag_4,ML00004870,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.891757
5500,validation_extract,ML00004870_frag_5,ML00004870,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.891985
5501,validation_extract,ML00004870_frag_6,ML00004870,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:36.892226
5502,validation_extract,ML00004870_frag_7,ML00004870,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.892637
5503,validation_extract,ML00004870_frag_8,ML00004870,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.892877
5504,validation_extract,ML00004870_frag_9,ML00004870,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:36.893229
5505,validation_extract,ML00004870_frag_10,ML00004870,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.893469
5506,validation_extract,ML00001337_frag_0,ML00001337,CHEMBL1256554,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:36.949009
5507,validation_extract,ML00001337_frag_1,ML00001337,CHEMBL1256554,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.949222
5508,validation_extract,ML00001337_frag_2,ML00001337,CHEMBL1256554,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.949420
5509,validation_extract,ML00001337_frag_3,ML00001337,CHEMBL1256554,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.949610
5510,validation_extract,ML00001337_frag_4,ML00001337,CHEMBL1256554,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.949801
5511,validation_extract,ML00001337_frag_5,ML00001337,CHEMBL1256554,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.949990
5512,validation_extract,ML00001337_frag_6,ML00001337,CHEMBL1256554,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.950176
5513,validation_extract,ML00001337_frag_7,ML00001337,CHEMBL1256554,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:36.950361
5514,validation_extract,ML00001337_frag_8,ML00001337,CHEMBL1256554,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:36.950732
5515,validation_extract,ML00001337_frag_9,ML00001337,CHEMBL1256554,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.950928
5516,validation_extract,ML00001337_frag_10,ML00001337,CHEMBL1256554,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:36.951261
5517,validation_extract,ML00001337_frag_11,ML00001337,CHEMBL1256554,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:36.951455
5518,validation_extract,ML00007776_frag_0,ML00007776,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.015794
5519,validation_extract,ML00007776_frag_1,ML00007776,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.015954
5520,validation_extract,ML00007776_frag_2,ML00007776,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.016105
5521,validation_extract,ML00007776_frag_3,ML00007776,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.016252
5522,validation_extract,ML00007776_frag_4,ML00007776,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.016395
5523,validation_extract,ML00007776_frag_5,ML00007776,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.016536
5524,validation_extract,ML00007999_frag_0,ML00007999,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.052196
5525,validation_extract,ML00002463_frag_0,ML00002463,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.090510
5526,validation_extract,ML00002463_frag_1,ML00002463,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.090728
5527,validation_extract,ML00002463_frag_2,ML00002463,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.090930
5528,validation_extract,ML00002463_frag_3,ML00002463,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.091128
5529,validation_extract,ML00002463_frag_4,ML00002463,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.091334
5530,validation_extract,ML00002463_frag_5,ML00002463,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.091532
5531,validation_extract,ML00002463_frag_6,ML00002463,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.091724
5532,validation_extract,ML00002463_frag_7,ML00002463,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.091916
5533,validation_extract,ML00002463_frag_8,ML00002463,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.092121
5534,validation_extract,ML00002463_frag_9,ML00002463,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.092516
5535,validation_extract,ML00002463_frag_10,ML00002463,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.092716
5536,validation_extract,ML00002463_frag_11,ML00002463,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:55:37.093038
5537,validation_extract,ML00002463_frag_12,ML00002463,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.093236
5538,validation_extract,ML00008560_frag_0,ML00008560,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.152633
5539,validation_extract,ML00001885_frag_0,ML00001885,CHEMBL4072401,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.173650
5540,validation_extract,ML00001885_frag_1,ML00001885,CHEMBL4072401,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.173821
5541,validation_extract,ML00001885_frag_2,ML00001885,CHEMBL4072401,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.173974
5542,validation_extract,ML00001885_frag_3,ML00001885,CHEMBL4072401,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.174122
5543,validation_extract,ML00001275_frag_0,ML00001275,CHEMBL3335485,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.205423
5544,validation_extract,ML00001275_frag_1,ML00001275,CHEMBL3335485,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.205690
5545,validation_extract,ML00001275_frag_2,ML00001275,CHEMBL3335485,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.205942
5546,validation_extract,ML00001275_frag_3,ML00001275,CHEMBL3335485,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.206150
5547,validation_extract,ML00001275_frag_4,ML00001275,CHEMBL3335485,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.206352
5548,validation_extract,ML00001275_frag_5,ML00001275,CHEMBL3335485,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.206556
5549,validation_extract,ML00001275_frag_6,ML00001275,CHEMBL3335485,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.206767
5550,validation_extract,ML00001275_frag_7,ML00001275,CHEMBL3335485,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.207125
5551,validation_extract,ML00001275_frag_8,ML00001275,CHEMBL3335485,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.207347
5552,validation_extract,ML00001275_frag_9,ML00001275,CHEMBL3335485,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.207546
5553,validation_extract,ML00003227_frag_0,ML00003227,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.258592
5554,validation_extract,ML00003227_frag_1,ML00003227,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.258832
5555,validation_extract,ML00003227_frag_2,ML00003227,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.259057
5556,validation_extract,ML00003227_frag_3,ML00003227,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.259265
5557,validation_extract,ML00003227_frag_4,ML00003227,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.259473
5558,validation_extract,ML00003227_frag_5,ML00003227,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.259679
5559,validation_extract,ML00003227_frag_6,ML00003227,,10,[10*]OC(=O)NC/C=C/c1ccc2ncccc2c1,*OC(=O)NC/C=C/c1ccc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:55:37.260111
5560,validation_extract,ML00003227_frag_7,ML00003227,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.260496
5561,validation_extract,ML00003227_frag_8,ML00003227,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.260710
5562,validation_extract,ML00003227_frag_9,ML00003227,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.260923
5563,validation_extract,ML00003227_frag_10,ML00003227,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.261131
5564,validation_extract,ML00003227_frag_11,ML00003227,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:37.261333
5565,validation_extract,ML00005361_frag_0,ML00005361,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.323185
5566,validation_extract,ML00005361_frag_1,ML00005361,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.323470
5567,validation_extract,ML00005361_frag_2,ML00005361,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.323737
5568,validation_extract,ML00005361_frag_3,ML00005361,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.323998
5569,validation_extract,ML00005361_frag_4,ML00005361,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.324256
5570,validation_extract,ML00005361_frag_5,ML00005361,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:37.324600
5571,validation_extract,ML00005361_frag_6,ML00005361,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.324862
5572,validation_extract,ML00005361_frag_7,ML00005361,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.325120
5573,validation_extract,ML00005361_frag_8,ML00005361,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.325374
5574,validation_extract,ML00005361_frag_9,ML00005361,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.325790
5575,validation_extract,ML00005361_frag_10,ML00005361,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.326049
5576,validation_extract,ML00005361_frag_11,ML00005361,,13,[13*]O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,*O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,True,1,True,SINGLE,2026-03-19 06:55:37.326778
5577,validation_extract,ML00005361_frag_12,ML00005361,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.327056
5578,validation_extract,ML00003676_frag_0,ML00003676,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.388053
5579,validation_extract,ML00003676_frag_1,ML00003676,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.388268
5580,validation_extract,ML00003676_frag_2,ML00003676,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.388467
5581,validation_extract,ML00003676_frag_3,ML00003676,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.388660
5582,validation_extract,ML00003676_frag_4,ML00003676,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.388852
5583,validation_extract,ML00003676_frag_5,ML00003676,,7,[7*]=NOCCNCCCn1ccnc1,*=NOCCNCCCn1ccnc1,True,1,True,DOUBLE,2026-03-19 06:55:37.389204
5584,validation_extract,ML00003676_frag_6,ML00003676,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.389402
5585,validation_extract,ML00003676_frag_7,ML00003676,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.389609
5586,validation_extract,ML00003676_frag_8,ML00003676,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.389812
5587,validation_extract,ML00003676_frag_9,ML00003676,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.390157
5588,validation_extract,ML00003676_frag_10,ML00003676,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.390355
5589,validation_extract,ML00003676_frag_11,ML00003676,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.390550
5590,validation_extract,ML00003676_frag_12,ML00003676,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.390738
5591,validation_extract,ML00010776_frag_0,ML00010776,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.451198
5592,validation_extract,ML00010776_frag_1,ML00010776,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.451394
5593,validation_extract,ML00010776_frag_2,ML00010776,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.451575
5594,validation_extract,ML00010776_frag_3,ML00010776,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.451749
5595,validation_extract,ML00010776_frag_4,ML00010776,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.451927
5596,validation_extract,ML00010776_frag_5,ML00010776,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:37.452123
5597,validation_extract,ML00010776_frag_6,ML00010776,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.452293
5598,validation_extract,ML00010776_frag_7,ML00010776,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.452466
5599,validation_extract,ML00010776_frag_8,ML00010776,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.452653
5600,validation_extract,ML00010776_frag_9,ML00010776,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.452986
5601,validation_extract,ML00010776_frag_10,ML00010776,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.453168
5602,validation_extract,ML00010776_frag_11,ML00010776,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.453343
5603,validation_extract,ML00010776_frag_12,ML00010776,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.453511
5604,validation_extract,ML00006935_frag_0,ML00006935,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.513526
5605,validation_extract,ML00006935_frag_1,ML00006935,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.513693
5606,validation_extract,ML00006935_frag_2,ML00006935,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.513852
5607,validation_extract,ML00006935_frag_3,ML00006935,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.514002
5608,validation_extract,ML00006935_frag_4,ML00006935,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.514153
5609,validation_extract,ML00006935_frag_5,ML00006935,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.514315
5610,validation_extract,ML00006935_frag_6,ML00006935,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.514463
5611,validation_extract,ML00006935_frag_7,ML00006935,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.514606
5612,validation_extract,ML00006935_frag_8,ML00006935,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.514749
5613,validation_extract,ML00006935_frag_9,ML00006935,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.514892
5614,validation_extract,ML00009069_frag_0,ML00009069,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.564378
5615,validation_extract,ML00009069_frag_1,ML00009069,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.564604
5616,validation_extract,ML00009069_frag_2,ML00009069,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.564816
5617,validation_extract,ML00009069_frag_3,ML00009069,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.565025
5618,validation_extract,ML00009069_frag_4,ML00009069,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:37.565249
5619,validation_extract,ML00009069_frag_5,ML00009069,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.565435
5620,validation_extract,ML00009069_frag_6,ML00009069,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.565780
5621,validation_extract,ML00009069_frag_7,ML00009069,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.565972
5622,validation_extract,ML00009069_frag_8,ML00009069,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.566165
5623,validation_extract,ML00009069_frag_9,ML00009069,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.566350
5624,validation_extract,ML00002163_frag_0,ML00002163,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.617483
5625,validation_extract,ML00002163_frag_1,ML00002163,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.617717
5626,validation_extract,ML00002163_frag_2,ML00002163,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.617937
5627,validation_extract,ML00002163_frag_3,ML00002163,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.618146
5628,validation_extract,ML00002163_frag_4,ML00002163,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.618347
5629,validation_extract,ML00002163_frag_5,ML00002163,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.618547
5630,validation_extract,ML00002163_frag_6,ML00002163,,10,[10*]OC(=O)N/C=C/c1ccc(-n2cccn2)cc1,*OC(=O)N/C=C/c1ccc(-n2cccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:37.619004
5631,validation_extract,ML00002163_frag_7,ML00002163,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.619377
5632,validation_extract,ML00002163_frag_8,ML00002163,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.619585
5633,validation_extract,ML00002163_frag_9,ML00002163,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.619787
5634,validation_extract,ML00002163_frag_10,ML00002163,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.619985
5635,validation_extract,ML00004337_frag_0,ML00004337,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.675317
5636,validation_extract,ML00004337_frag_1,ML00004337,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.675535
5637,validation_extract,ML00004337_frag_2,ML00004337,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.675746
5638,validation_extract,ML00004337_frag_3,ML00004337,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.675939
5639,validation_extract,ML00004337_frag_4,ML00004337,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.676136
5640,validation_extract,ML00004337_frag_5,ML00004337,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.676326
5641,validation_extract,ML00004337_frag_6,ML00004337,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.676525
5642,validation_extract,ML00004337_frag_7,ML00004337,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.676721
5643,validation_extract,ML00004337_frag_8,ML00004337,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.676936
5644,validation_extract,ML00004337_frag_9,ML00004337,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.677312
5645,validation_extract,ML00004337_frag_10,ML00004337,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.677517
5646,validation_extract,ML00004337_frag_11,ML00004337,,13,[13*]OC(=O)Cc1ccc(F)cc1,*OC(=O)Cc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:55:37.677855
5647,validation_extract,ML00004337_frag_12,ML00004337,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.678056
5648,validation_extract,ML00007084_frag_0,ML00007084,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.758057
5649,validation_extract,ML00007084_frag_1,ML00007084,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.758288
5650,validation_extract,ML00007084_frag_2,ML00007084,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.758472
5651,validation_extract,ML00007084_frag_3,ML00007084,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.758652
5652,validation_extract,ML00007084_frag_4,ML00007084,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.758818
5653,validation_extract,ML00007084_frag_5,ML00007084,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.758972
5654,validation_extract,ML00007084_frag_6,ML00007084,,13,[13*]SCC(N)C(=O)O,*SCC(N)C(=O)O,True,1,True,SINGLE,2026-03-19 06:55:37.759195
5655,validation_extract,ML00003156_frag_0,ML00003156,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.806429
5656,validation_extract,ML00003156_frag_1,ML00003156,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.806733
5657,validation_extract,ML00003156_frag_2,ML00003156,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.807007
5658,validation_extract,ML00003156_frag_3,ML00003156,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.807234
5659,validation_extract,ML00003156_frag_4,ML00003156,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.807455
5660,validation_extract,ML00003156_frag_5,ML00003156,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.807673
5661,validation_extract,ML00003156_frag_6,ML00003156,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.807885
5662,validation_extract,ML00003156_frag_7,ML00003156,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.808293
5663,validation_extract,ML00003156_frag_8,ML00003156,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.808515
5664,validation_extract,ML00003156_frag_9,ML00003156,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.808736
5665,validation_extract,ML00003156_frag_10,ML00003156,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.808963
5666,validation_extract,ML00001840_frag_0,ML00001840,CHEMBL550998,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.881944
5667,validation_extract,ML00001840_frag_1,ML00001840,CHEMBL550998,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:37.895199
5668,validation_extract,ML00007744_frag_0,ML00007744,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.925774
5669,validation_extract,ML00007744_frag_1,ML00007744,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.925959
5670,validation_extract,ML00007744_frag_2,ML00007744,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.926120
5671,validation_extract,ML00007744_frag_3,ML00007744,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.926276
5672,validation_extract,ML00002181_frag_0,ML00002181,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:37.959799
5673,validation_extract,ML00002181_frag_1,ML00002181,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.960110
5674,validation_extract,ML00002181_frag_2,ML00002181,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.960394
5675,validation_extract,ML00002181_frag_3,ML00002181,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.960620
5676,validation_extract,ML00002181_frag_4,ML00002181,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.960848
5677,validation_extract,ML00002181_frag_5,ML00002181,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.961073
5678,validation_extract,ML00002181_frag_6,ML00002181,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:37.961309
5679,validation_extract,ML00002181_frag_7,ML00002181,,12,[12*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:37.961721
5680,validation_extract,ML00002181_frag_8,ML00002181,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:37.961953
5681,validation_extract,ML00002181_frag_9,ML00002181,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:37.962173
5682,validation_extract,ML00002181_frag_10,ML00002181,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:37.962393
5683,validation_extract,ML00007894_frag_0,ML00007894,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.018305
5684,validation_extract,ML00007894_frag_1,ML00007894,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.018485
5685,validation_extract,ML00007894_frag_2,ML00007894,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.018658
5686,validation_extract,ML00007894_frag_3,ML00007894,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.018830
5687,validation_extract,ML00006067_frag_0,ML00006067,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.061224
5688,validation_extract,ML00006067_frag_1,ML00006067,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.061524
5689,validation_extract,ML00006067_frag_2,ML00006067,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.061789
5690,validation_extract,ML00006067_frag_3,ML00006067,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.062036
5691,validation_extract,ML00006067_frag_4,ML00006067,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.062265
5692,validation_extract,ML00006067_frag_5,ML00006067,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.062493
5693,validation_extract,ML00006067_frag_6,ML00006067,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:38.062995
5694,validation_extract,ML00006067_frag_7,ML00006067,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.063396
5695,validation_extract,ML00006067_frag_8,ML00006067,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.063638
5696,validation_extract,ML00006067_frag_9,ML00006067,,13,[13*]OC(=O)CC1CC1,*OC(=O)CC1CC1,True,1,True,SINGLE,2026-03-19 06:55:38.063950
5697,validation_extract,ML00006067_frag_10,ML00006067,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.064181
5698,validation_extract,ML00005643_frag_0,ML00005643,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.121607
5699,validation_extract,ML00005643_frag_1,ML00005643,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.121882
5700,validation_extract,ML00005643_frag_2,ML00005643,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.122146
5701,validation_extract,ML00005643_frag_3,ML00005643,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.122361
5702,validation_extract,ML00005643_frag_4,ML00005643,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.122571
5703,validation_extract,ML00005643_frag_5,ML00005643,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.122778
5704,validation_extract,ML00005643_frag_6,ML00005643,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:38.122996
5705,validation_extract,ML00005643_frag_7,ML00005643,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.123363
5706,validation_extract,ML00005643_frag_8,ML00005643,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.123578
5707,validation_extract,ML00005643_frag_9,ML00005643,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.123787
5708,validation_extract,ML00005643_frag_10,ML00005643,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.123995
5709,validation_extract,ML00008738_frag_0,ML00008738,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.177714
5710,validation_extract,ML00008738_frag_1,ML00008738,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.177884
5711,validation_extract,ML00008738_frag_2,ML00008738,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.178044
5712,validation_extract,ML00008383_frag_0,ML00008383,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.212988
5713,validation_extract,ML00008383_frag_1,ML00008383,,5,[5*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:55:38.213152
5714,validation_extract,ML00008383_frag_2,ML00008383,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.213308
5715,validation_extract,ML00000932_frag_0,ML00000932,CHEMBL268491,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.243093
5716,validation_extract,ML00000932_frag_1,ML00000932,CHEMBL268491,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.243359
5717,validation_extract,ML00000932_frag_2,ML00000932,CHEMBL268491,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.243608
5718,validation_extract,ML00000932_frag_3,ML00000932,CHEMBL268491,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.243823
5719,validation_extract,ML00000932_frag_4,ML00000932,CHEMBL268491,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.244035
5720,validation_extract,ML00000932_frag_5,ML00000932,CHEMBL268491,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.244245
5721,validation_extract,ML00000932_frag_6,ML00000932,CHEMBL268491,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:38.244466
5722,validation_extract,ML00000932_frag_7,ML00000932,CHEMBL268491,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.244847
5723,validation_extract,ML00000932_frag_8,ML00000932,CHEMBL268491,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.245069
5724,validation_extract,ML00000932_frag_9,ML00000932,CHEMBL268491,13,[13*]OC(=O)CC(C)C,*OC(=O)CC(C)C,True,1,True,SINGLE,2026-03-19 06:55:38.245345
5725,validation_extract,ML00000932_frag_10,ML00000932,CHEMBL268491,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.245566
5726,validation_extract,ML00007108_frag_0,ML00007108,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.298940
5727,validation_extract,ML00007108_frag_1,ML00007108,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.299109
5728,validation_extract,ML00007108_frag_2,ML00007108,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.299267
5729,validation_extract,ML00007108_frag_3,ML00007108,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.299417
5730,validation_extract,ML00007108_frag_4,ML00007108,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.299569
5731,validation_extract,ML00007108_frag_5,ML00007108,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.299716
5732,validation_extract,ML00007108_frag_6,ML00007108,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.299867
5733,validation_extract,ML00007108_frag_7,ML00007108,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.300011
5734,validation_extract,ML00007108_frag_8,ML00007108,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.300161
5735,validation_extract,ML00007108_frag_9,ML00007108,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.300305
5736,validation_extract,ML00007108_frag_10,ML00007108,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.300450
5737,validation_extract,ML00007108_frag_11,ML00007108,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.300593
5738,validation_extract,ML00007570_frag_0,ML00007570,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.355096
5739,validation_extract,ML00007570_frag_1,ML00007570,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.355284
5740,validation_extract,ML00007142_frag_0,ML00007142,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.381759
5741,validation_extract,ML00007142_frag_1,ML00007142,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.381978
5742,validation_extract,ML00007142_frag_2,ML00007142,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.382175
5743,validation_extract,ML00007142_frag_3,ML00007142,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.382368
5744,validation_extract,ML00007142_frag_4,ML00007142,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.382561
5745,validation_extract,ML00007142_frag_5,ML00007142,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.382752
5746,validation_extract,ML00007142_frag_6,ML00007142,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.382948
5747,validation_extract,ML00007142_frag_7,ML00007142,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.383139
5748,validation_extract,ML00007142_frag_8,ML00007142,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.383325
5749,validation_extract,ML00007142_frag_9,ML00007142,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.383677
5750,validation_extract,ML00007142_frag_10,ML00007142,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.383873
5751,validation_extract,ML00007142_frag_11,ML00007142,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:38.384213
5752,validation_extract,ML00007142_frag_12,ML00007142,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.384412
5753,validation_extract,ML00007780_frag_0,ML00007780,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.443767
5754,validation_extract,ML00007780_frag_1,ML00007780,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.443926
5755,validation_extract,ML00007780_frag_2,ML00007780,,8,[8*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:38.444091
5756,validation_extract,ML00007780_frag_3,ML00007780,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.444235
5757,validation_extract,ML00007780_frag_4,ML00007780,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.444377
5758,validation_extract,ML00007780_frag_5,ML00007780,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.444513
5759,validation_extract,ML00001808_frag_0,ML00001808,CHEMBL3629242,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.480853
5760,validation_extract,ML00001808_frag_1,ML00001808,CHEMBL3629242,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.481029
5761,validation_extract,ML00001808_frag_2,ML00001808,CHEMBL3629242,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.481190
5762,validation_extract,ML00001808_frag_3,ML00001808,CHEMBL3629242,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.481341
5763,validation_extract,ML00004334_frag_0,ML00004334,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.519083
5764,validation_extract,ML00004334_frag_1,ML00004334,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.519327
5765,validation_extract,ML00004334_frag_2,ML00004334,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.519557
5766,validation_extract,ML00004334_frag_3,ML00004334,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.519750
5767,validation_extract,ML00004334_frag_4,ML00004334,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.519940
5768,validation_extract,ML00004334_frag_5,ML00004334,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.520129
5769,validation_extract,ML00004334_frag_6,ML00004334,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:38.520327
5770,validation_extract,ML00004334_frag_7,ML00004334,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.520673
5771,validation_extract,ML00004334_frag_8,ML00004334,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.520865
5772,validation_extract,ML00004334_frag_9,ML00004334,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.521050
5773,validation_extract,ML00000109_frag_0,ML00000109,CHEMBL1596863,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.570709
5774,validation_extract,ML00000109_frag_1,ML00000109,CHEMBL1596863,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.570892
5775,validation_extract,ML00008530_frag_0,ML00008530,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.594998
5776,validation_extract,ML00008530_frag_1,ML00008530,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.595174
5777,validation_extract,ML00009836_frag_0,ML00009836,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.627980
5778,validation_extract,ML00009836_frag_1,ML00009836,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.628191
5779,validation_extract,ML00009836_frag_2,ML00009836,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.628389
5780,validation_extract,ML00009836_frag_3,ML00009836,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.628580
5781,validation_extract,ML00009836_frag_4,ML00009836,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.628772
5782,validation_extract,ML00009836_frag_5,ML00009836,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.628977
5783,validation_extract,ML00009836_frag_6,ML00009836,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.629164
5784,validation_extract,ML00009836_frag_7,ML00009836,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.629513
5785,validation_extract,ML00009836_frag_8,ML00009836,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.629708
5786,validation_extract,ML00009836_frag_9,ML00009836,,13,[13*]O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:38.630033
5787,validation_extract,ML00009836_frag_10,ML00009836,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.630227
5788,validation_extract,ML00003283_frag_0,ML00003283,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.685632
5789,validation_extract,ML00003283_frag_1,ML00003283,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.685862
5790,validation_extract,ML00003283_frag_2,ML00003283,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.686080
5791,validation_extract,ML00003283_frag_3,ML00003283,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:55:38.686311
5792,validation_extract,ML00003283_frag_4,ML00003283,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.686511
5793,validation_extract,ML00003283_frag_5,ML00003283,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.686713
5794,validation_extract,ML00003283_frag_6,ML00003283,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:38.686921
5795,validation_extract,ML00003283_frag_7,ML00003283,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.687278
5796,validation_extract,ML00003283_frag_8,ML00003283,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.687481
5797,validation_extract,ML00003283_frag_9,ML00003283,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:38.687798
5798,validation_extract,ML00003283_frag_10,ML00003283,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.687999
5799,validation_extract,ML00003283_frag_11,ML00003283,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:38.688192
5800,validation_extract,ML00006543_frag_0,ML00006543,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.745628
5801,validation_extract,ML00006543_frag_1,ML00006543,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.745856
5802,validation_extract,ML00006543_frag_2,ML00006543,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.746070
5803,validation_extract,ML00006543_frag_3,ML00006543,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.746281
5804,validation_extract,ML00006543_frag_4,ML00006543,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.746488
5805,validation_extract,ML00006543_frag_5,ML00006543,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:38.746852
5806,validation_extract,ML00006543_frag_6,ML00006543,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.747067
5807,validation_extract,ML00006543_frag_7,ML00006543,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.747275
5808,validation_extract,ML00006543_frag_8,ML00006543,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.747481
5809,validation_extract,ML00006543_frag_9,ML00006543,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.747845
5810,validation_extract,ML00006543_frag_10,ML00006543,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.748060
5811,validation_extract,ML00006543_frag_11,ML00006543,,13,[13*]OC(=O)CCc1ccccc1,*OC(=O)CCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:38.748390
5812,validation_extract,ML00006543_frag_12,ML00006543,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.748601
5813,validation_extract,ML00010910_frag_0,ML00010910,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.812010
5814,validation_extract,ML00010910_frag_1,ML00010910,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.812238
5815,validation_extract,ML00010910_frag_2,ML00010910,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.812454
5816,validation_extract,ML00010910_frag_3,ML00010910,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.812654
5817,validation_extract,ML00010910_frag_4,ML00010910,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.812840
5818,validation_extract,ML00010910_frag_5,ML00010910,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:38.813038
5819,validation_extract,ML00010910_frag_6,ML00010910,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.813397
5820,validation_extract,ML00010910_frag_7,ML00010910,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.813586
5821,validation_extract,ML00010910_frag_8,ML00010910,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.813773
5822,validation_extract,ML00001088_frag_0,ML00001088,CHEMBL1078263,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.863667
5823,validation_extract,ML00001088_frag_1,ML00001088,CHEMBL1078263,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:38.863856
5824,validation_extract,ML00001088_frag_2,ML00001088,CHEMBL1078263,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.864020
5825,validation_extract,ML00001088_frag_3,ML00001088,CHEMBL1078263,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.864174
5826,validation_extract,ML00001088_frag_4,ML00001088,CHEMBL1078263,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.864327
5827,validation_extract,ML00003121_frag_0,ML00003121,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.899101
5828,validation_extract,ML00003121_frag_1,ML00003121,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.899364
5829,validation_extract,ML00003121_frag_2,ML00003121,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.899612
5830,validation_extract,ML00003121_frag_3,ML00003121,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.899815
5831,validation_extract,ML00003121_frag_4,ML00003121,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.900023
5832,validation_extract,ML00003121_frag_5,ML00003121,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.900224
5833,validation_extract,ML00003121_frag_6,ML00003121,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.900421
5834,validation_extract,ML00003121_frag_7,ML00003121,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.900778
5835,validation_extract,ML00003121_frag_8,ML00003121,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.900984
5836,validation_extract,ML00003121_frag_9,ML00003121,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:38.901184
5837,validation_extract,ML00003121_frag_10,ML00003121,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.901382
5838,validation_extract,ML00001207_frag_0,ML00001207,CHEMBL1778046,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:38.956592
5839,validation_extract,ML00001207_frag_1,ML00001207,CHEMBL1778046,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.956813
5840,validation_extract,ML00001207_frag_2,ML00001207,CHEMBL1778046,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.957018
5841,validation_extract,ML00001207_frag_3,ML00001207,CHEMBL1778046,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.957216
5842,validation_extract,ML00001207_frag_4,ML00001207,CHEMBL1778046,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.957414
5843,validation_extract,ML00001207_frag_5,ML00001207,CHEMBL1778046,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.957609
5844,validation_extract,ML00001207_frag_6,ML00001207,CHEMBL1778046,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.957801
5845,validation_extract,ML00001207_frag_7,ML00001207,CHEMBL1778046,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.957993
5846,validation_extract,ML00001207_frag_8,ML00001207,CHEMBL1778046,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:38.958182
5847,validation_extract,ML00001207_frag_9,ML00001207,CHEMBL1778046,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:38.958579
5848,validation_extract,ML00001207_frag_10,ML00001207,CHEMBL1778046,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.958782
5849,validation_extract,ML00001207_frag_11,ML00001207,CHEMBL1778046,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:38.959116
5850,validation_extract,ML00001207_frag_12,ML00001207,CHEMBL1778046,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:38.959318
5851,validation_extract,ML00001903_frag_0,ML00001903,CHEMBL3950457,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.017839
5852,validation_extract,ML00001903_frag_1,ML00001903,CHEMBL3950457,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.018011
5853,validation_extract,ML00001903_frag_2,ML00001903,CHEMBL3950457,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.018179
5854,validation_extract,ML00001903_frag_3,ML00001903,CHEMBL3950457,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.018334
5855,validation_extract,ML00001903_frag_4,ML00001903,CHEMBL3950457,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.018486
5856,validation_extract,ML00001067_frag_0,ML00001067,CHEMBL1094695,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.051688
5857,validation_extract,ML00001067_frag_1,ML00001067,CHEMBL1094695,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.051860
5858,validation_extract,ML00001067_frag_2,ML00001067,CHEMBL1094695,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.052007
5859,validation_extract,ML00001067_frag_3,ML00001067,CHEMBL1094695,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.052155
5860,validation_extract,ML00004506_frag_0,ML00004506,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.109214
5861,validation_extract,ML00004506_frag_1,ML00004506,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.109501
5862,validation_extract,ML00004506_frag_2,ML00004506,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.109762
5863,validation_extract,ML00004506_frag_3,ML00004506,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.110013
5864,validation_extract,ML00004506_frag_4,ML00004506,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.110271
5865,validation_extract,ML00004506_frag_5,ML00004506,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.110524
5866,validation_extract,ML00004506_frag_6,ML00004506,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.110770
5867,validation_extract,ML00004506_frag_7,ML00004506,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.111017
5868,validation_extract,ML00004506_frag_8,ML00004506,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.111275
5869,validation_extract,ML00004506_frag_9,ML00004506,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:39.111676
5870,validation_extract,ML00004506_frag_10,ML00004506,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.111934
5871,validation_extract,ML00004506_frag_11,ML00004506,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:39.112698
5872,validation_extract,ML00004506_frag_12,ML00004506,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.113003
5873,validation_extract,ML00002151_frag_0,ML00002151,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.176236
5874,validation_extract,ML00002151_frag_1,ML00002151,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.176484
5875,validation_extract,ML00002151_frag_2,ML00002151,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.176719
5876,validation_extract,ML00002151_frag_3,ML00002151,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.176935
5877,validation_extract,ML00002151_frag_4,ML00002151,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.177154
5878,validation_extract,ML00002151_frag_5,ML00002151,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.177360
5879,validation_extract,ML00002151_frag_6,ML00002151,,10,[10*]OC/C=C/c1ccc2ccccc2n1,*OC/C=C/c1ccc2ccccc2n1,True,1,True,SINGLE,2026-03-19 06:55:39.177787
5880,validation_extract,ML00002151_frag_7,ML00002151,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.178168
5881,validation_extract,ML00002151_frag_8,ML00002151,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.178388
5882,validation_extract,ML00002151_frag_9,ML00002151,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.178601
5883,validation_extract,ML00002151_frag_10,ML00002151,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.178803
5884,validation_extract,ML00000189_frag_0,ML00000189,CHEMBL1557202,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.234227
5885,validation_extract,ML00000189_frag_1,ML00000189,CHEMBL1557202,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.234454
5886,validation_extract,ML00000189_frag_2,ML00000189,CHEMBL1557202,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.234668
5887,validation_extract,ML00000189_frag_3,ML00000189,CHEMBL1557202,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.234874
5888,validation_extract,ML00000189_frag_4,ML00000189,CHEMBL1557202,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.235083
5889,validation_extract,ML00000189_frag_5,ML00000189,CHEMBL1557202,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:39.235383
5890,validation_extract,ML00000189_frag_6,ML00000189,CHEMBL1557202,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.235592
5891,validation_extract,ML00000189_frag_7,ML00000189,CHEMBL1557202,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.235801
5892,validation_extract,ML00000189_frag_8,ML00000189,CHEMBL1557202,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.236004
5893,validation_extract,ML00000189_frag_9,ML00000189,CHEMBL1557202,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.236394
5894,validation_extract,ML00000189_frag_10,ML00000189,CHEMBL1557202,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.236624
5895,validation_extract,ML00000189_frag_11,ML00000189,CHEMBL1557202,13,[13*]O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1,*O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:39.237100
5896,validation_extract,ML00000189_frag_12,ML00000189,CHEMBL1557202,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.237355
5897,validation_extract,ML00000549_frag_0,ML00000549,CHEMBL273387,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.301872
5898,validation_extract,ML00000549_frag_1,ML00000549,CHEMBL273387,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.302148
5899,validation_extract,ML00000549_frag_2,ML00000549,CHEMBL273387,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.302406
5900,validation_extract,ML00000549_frag_3,ML00000549,CHEMBL273387,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.302639
5901,validation_extract,ML00000549_frag_4,ML00000549,CHEMBL273387,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.302858
5902,validation_extract,ML00000549_frag_5,ML00000549,CHEMBL273387,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.303082
5903,validation_extract,ML00000549_frag_6,ML00000549,CHEMBL273387,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.303363
5904,validation_extract,ML00000549_frag_7,ML00000549,CHEMBL273387,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.303806
5905,validation_extract,ML00000549_frag_8,ML00000549,CHEMBL273387,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.304049
5906,validation_extract,ML00000549_frag_9,ML00000549,CHEMBL273387,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:39.304446
5907,validation_extract,ML00000549_frag_10,ML00000549,CHEMBL273387,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.304676
5908,validation_extract,ML00003299_frag_0,ML00003299,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.360064
5909,validation_extract,ML00003299_frag_1,ML00003299,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.360290
5910,validation_extract,ML00003299_frag_2,ML00003299,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.360508
5911,validation_extract,ML00003299_frag_3,ML00003299,,7,[7*]=NOC/C=C/c1cccnc1,*=NOC/C=C/c1cccnc1,True,1,True,DOUBLE,2026-03-19 06:55:39.360865
5912,validation_extract,ML00003299_frag_4,ML00003299,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.361074
5913,validation_extract,ML00003299_frag_5,ML00003299,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.361275
5914,validation_extract,ML00003299_frag_6,ML00003299,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.361485
5915,validation_extract,ML00003299_frag_7,ML00003299,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.361846
5916,validation_extract,ML00003299_frag_8,ML00003299,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.362049
5917,validation_extract,ML00003299_frag_9,ML00003299,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.362249
5918,validation_extract,ML00003299_frag_10,ML00003299,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.362445
5919,validation_extract,ML00007105_frag_0,ML00007105,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.416646
5920,validation_extract,ML00007105_frag_1,ML00007105,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.416817
5921,validation_extract,ML00007105_frag_2,ML00007105,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:55:39.416975
5922,validation_extract,ML00007105_frag_3,ML00007105,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.417123
5923,validation_extract,ML00007105_frag_4,ML00007105,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.417287
5924,validation_extract,ML00007105_frag_5,ML00007105,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.417433
5925,validation_extract,ML00007105_frag_6,ML00007105,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:39.417586
5926,validation_extract,ML00007105_frag_7,ML00007105,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.417729
5927,validation_extract,ML00007105_frag_8,ML00007105,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.417873
5928,validation_extract,ML00002825_frag_0,ML00002825,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.465047
5929,validation_extract,ML00002825_frag_1,ML00002825,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.465315
5930,validation_extract,ML00002825_frag_2,ML00002825,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.465562
5931,validation_extract,ML00002825_frag_3,ML00002825,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.465766
5932,validation_extract,ML00002825_frag_4,ML00002825,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.465965
5933,validation_extract,ML00002825_frag_5,ML00002825,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.466165
5934,validation_extract,ML00002825_frag_6,ML00002825,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.466372
5935,validation_extract,ML00002825_frag_7,ML00002825,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.466725
5936,validation_extract,ML00002825_frag_8,ML00002825,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.466929
5937,validation_extract,ML00002825_frag_9,ML00002825,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.467126
5938,validation_extract,ML00002825_frag_10,ML00002825,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.467325
5939,validation_extract,ML00001587_frag_0,ML00001587,CHEMBL575518,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.529217
5940,validation_extract,ML00001587_frag_1,ML00001587,CHEMBL575518,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.529448
5941,validation_extract,ML00001587_frag_2,ML00001587,CHEMBL575518,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.529657
5942,validation_extract,ML00001587_frag_3,ML00001587,CHEMBL575518,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.529862
5943,validation_extract,ML00001587_frag_4,ML00001587,CHEMBL575518,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.530065
5944,validation_extract,ML00001587_frag_5,ML00001587,CHEMBL575518,7,[7*]OCC(=O)NOC,*OCC(=O)NOC,True,1,True,SINGLE,2026-03-19 06:55:39.530334
5945,validation_extract,ML00001587_frag_6,ML00001587,CHEMBL575518,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.530541
5946,validation_extract,ML00001587_frag_7,ML00001587,CHEMBL575518,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.530747
5947,validation_extract,ML00001587_frag_8,ML00001587,CHEMBL575518,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.530944
5948,validation_extract,ML00001587_frag_9,ML00001587,CHEMBL575518,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.531328
5949,validation_extract,ML00001587_frag_10,ML00001587,CHEMBL575518,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.531539
5950,validation_extract,ML00001587_frag_11,ML00001587,CHEMBL575518,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:39.531887
5951,validation_extract,ML00001587_frag_12,ML00001587,CHEMBL575518,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.532094
5952,validation_extract,ML00006030_frag_0,ML00006030,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.600753
5953,validation_extract,ML00006030_frag_1,ML00006030,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.600996
5954,validation_extract,ML00006030_frag_2,ML00006030,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.601220
5955,validation_extract,ML00006030_frag_3,ML00006030,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.601438
5956,validation_extract,ML00006030_frag_4,ML00006030,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.601654
5957,validation_extract,ML00006030_frag_5,ML00006030,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.601872
5958,validation_extract,ML00006030_frag_6,ML00006030,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.602086
5959,validation_extract,ML00006030_frag_7,ML00006030,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.602303
5960,validation_extract,ML00006030_frag_8,ML00006030,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.602532
5961,validation_extract,ML00006030_frag_9,ML00006030,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.602916
5962,validation_extract,ML00006030_frag_10,ML00006030,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.603145
5963,validation_extract,ML00006030_frag_11,ML00006030,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:39.603653
5964,validation_extract,ML00006030_frag_12,ML00006030,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.603886
5965,validation_extract,ML00004833_frag_0,ML00004833,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.666644
5966,validation_extract,ML00004833_frag_1,ML00004833,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.666898
5967,validation_extract,ML00004833_frag_2,ML00004833,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.667223
5968,validation_extract,ML00004833_frag_3,ML00004833,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.667456
5969,validation_extract,ML00004833_frag_4,ML00004833,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.667684
5970,validation_extract,ML00004833_frag_5,ML00004833,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.667909
5971,validation_extract,ML00004833_frag_6,ML00004833,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.668150
5972,validation_extract,ML00004833_frag_7,ML00004833,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.668557
5973,validation_extract,ML00004833_frag_8,ML00004833,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.668800
5974,validation_extract,ML00004833_frag_9,ML00004833,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:39.669144
5975,validation_extract,ML00004833_frag_10,ML00004833,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.669381
5976,validation_extract,ML00002449_frag_0,ML00002449,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.724101
5977,validation_extract,ML00002449_frag_1,ML00002449,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.724345
5978,validation_extract,ML00002449_frag_2,ML00002449,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.724576
5979,validation_extract,ML00002449_frag_3,ML00002449,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.724774
5980,validation_extract,ML00002449_frag_4,ML00002449,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.724965
5981,validation_extract,ML00002449_frag_5,ML00002449,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.725155
5982,validation_extract,ML00002449_frag_6,ML00002449,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:39.725359
5983,validation_extract,ML00002449_frag_7,ML00002449,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.725708
5984,validation_extract,ML00002449_frag_8,ML00002449,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.725903
5985,validation_extract,ML00002449_frag_9,ML00002449,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.726091
5986,validation_extract,ML00001477_frag_0,ML00001477,CHEMBL1269438,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.778045
5987,validation_extract,ML00001477_frag_1,ML00001477,CHEMBL1269438,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.778293
5988,validation_extract,ML00001477_frag_2,ML00001477,CHEMBL1269438,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.778520
5989,validation_extract,ML00001477_frag_3,ML00001477,CHEMBL1269438,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.778744
5990,validation_extract,ML00001477_frag_4,ML00001477,CHEMBL1269438,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.778965
5991,validation_extract,ML00001477_frag_5,ML00001477,CHEMBL1269438,7,[7*]OCCNC(=O)c1ccc2[nH]cnc2c1,*OCCNC(=O)c1ccc2[nH]cnc2c1,True,1,True,SINGLE,2026-03-19 06:55:39.779391
5992,validation_extract,ML00001477_frag_6,ML00001477,CHEMBL1269438,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.779621
5993,validation_extract,ML00001477_frag_7,ML00001477,CHEMBL1269438,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.779843
5994,validation_extract,ML00001477_frag_8,ML00001477,CHEMBL1269438,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.780060
5995,validation_extract,ML00001477_frag_9,ML00001477,CHEMBL1269438,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.780461
5996,validation_extract,ML00001477_frag_10,ML00001477,CHEMBL1269438,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.780693
5997,validation_extract,ML00001477_frag_11,ML00001477,CHEMBL1269438,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:39.781062
5998,validation_extract,ML00001477_frag_12,ML00001477,CHEMBL1269438,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.781302
5999,validation_extract,ML00006346_frag_0,ML00006346,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.843713
6000,validation_extract,ML00006346_frag_1,ML00006346,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.843968
6001,validation_extract,ML00006346_frag_2,ML00006346,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.844204
6002,validation_extract,ML00006346_frag_3,ML00006346,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.844432
6003,validation_extract,ML00006346_frag_4,ML00006346,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.844649
6004,validation_extract,ML00006346_frag_5,ML00006346,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.844870
6005,validation_extract,ML00006346_frag_6,ML00006346,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:39.845341
6006,validation_extract,ML00006346_frag_7,ML00006346,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.845723
6007,validation_extract,ML00006346_frag_8,ML00006346,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.845951
6008,validation_extract,ML00006346_frag_9,ML00006346,,13,[13*]OC(=O)N(C)C,*OC(=O)N(C)C,True,1,True,SINGLE,2026-03-19 06:55:39.846222
6009,validation_extract,ML00006346_frag_10,ML00006346,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.846446
6010,validation_extract,ML00008954_frag_0,ML00008954,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.902000
6011,validation_extract,ML00008954_frag_1,ML00008954,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.902208
6012,validation_extract,ML00008954_frag_2,ML00008954,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:39.902399
6013,validation_extract,ML00008954_frag_3,ML00008954,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.902605
6014,validation_extract,ML00008954_frag_4,ML00008954,,7,[7*]=NOCOC,*=NOCOC,True,1,True,DOUBLE,2026-03-19 06:55:39.902848
6015,validation_extract,ML00008954_frag_5,ML00008954,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.903033
6016,validation_extract,ML00008954_frag_6,ML00008954,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.903216
6017,validation_extract,ML00008954_frag_7,ML00008954,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.903572
6018,validation_extract,ML00008954_frag_8,ML00008954,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.903760
6019,validation_extract,ML00008954_frag_9,ML00008954,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.903944
6020,validation_extract,ML00008954_frag_10,ML00008954,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.904123
6021,validation_extract,ML00004878_frag_0,ML00004878,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:39.959561
6022,validation_extract,ML00004878_frag_1,ML00004878,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.959826
6023,validation_extract,ML00004878_frag_2,ML00004878,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.960075
6024,validation_extract,ML00004878_frag_3,ML00004878,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:39.960315
6025,validation_extract,ML00004878_frag_4,ML00004878,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.960547
6026,validation_extract,ML00004878_frag_5,ML00004878,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.960780
6027,validation_extract,ML00004878_frag_6,ML00004878,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:39.961272
6028,validation_extract,ML00004878_frag_7,ML00004878,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:39.961662
6029,validation_extract,ML00004878_frag_8,ML00004878,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.961907
6030,validation_extract,ML00004878_frag_9,ML00004878,,13,[13*]OC(=O)N(C)Cc1cccnc1,*OC(=O)N(C)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:39.962268
6031,validation_extract,ML00004878_frag_10,ML00004878,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:39.962596
6032,validation_extract,ML00003175_frag_0,ML00003175,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.047799
6033,validation_extract,ML00003175_frag_1,ML00003175,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.048055
6034,validation_extract,ML00003175_frag_2,ML00003175,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.048293
6035,validation_extract,ML00003175_frag_3,ML00003175,,7,[7*]=NOC/C=C/c1ccc2ncccc2c1,*=NOC/C=C/c1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:55:40.048734
6036,validation_extract,ML00003175_frag_4,ML00003175,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.048960
6037,validation_extract,ML00003175_frag_5,ML00003175,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.049175
6038,validation_extract,ML00003175_frag_6,ML00003175,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:40.049397
6039,validation_extract,ML00003175_frag_7,ML00003175,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.049771
6040,validation_extract,ML00003175_frag_8,ML00003175,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.049984
6041,validation_extract,ML00003175_frag_9,ML00003175,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.050195
6042,validation_extract,ML00003175_frag_10,ML00003175,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.050400
6043,validation_extract,ML00003175_frag_11,ML00003175,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:40.050604
6044,validation_extract,ML00005923_frag_0,ML00005923,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.110217
6045,validation_extract,ML00005923_frag_1,ML00005923,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.110508
6046,validation_extract,ML00005923_frag_2,ML00005923,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.110776
6047,validation_extract,ML00005923_frag_3,ML00005923,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.110995
6048,validation_extract,ML00005923_frag_4,ML00005923,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.111211
6049,validation_extract,ML00005923_frag_5,ML00005923,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.111422
6050,validation_extract,ML00005923_frag_6,ML00005923,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.111627
6051,validation_extract,ML00005923_frag_7,ML00005923,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.111995
6052,validation_extract,ML00005923_frag_8,ML00005923,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.112210
6053,validation_extract,ML00005923_frag_9,ML00005923,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.112419
6054,validation_extract,ML00005923_frag_10,ML00005923,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.112624
6055,validation_extract,ML00002765_frag_0,ML00002765,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.167963
6056,validation_extract,ML00002765_frag_1,ML00002765,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.168196
6057,validation_extract,ML00002765_frag_2,ML00002765,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.168414
6058,validation_extract,ML00002765_frag_3,ML00002765,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.168666
6059,validation_extract,ML00002765_frag_4,ML00002765,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:40.168922
6060,validation_extract,ML00002765_frag_5,ML00002765,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.169133
6061,validation_extract,ML00002765_frag_6,ML00002765,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.169340
6062,validation_extract,ML00002765_frag_7,ML00002765,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.169748
6063,validation_extract,ML00002765_frag_8,ML00002765,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.169959
6064,validation_extract,ML00002765_frag_9,ML00002765,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.170165
6065,validation_extract,ML00002765_frag_10,ML00002765,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.170370
6066,validation_extract,ML00008390_frag_0,ML00008390,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.222878
6067,validation_extract,ML00008390_frag_1,ML00008390,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.223055
6068,validation_extract,ML00008390_frag_2,ML00008390,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.223219
6069,validation_extract,ML00008390_frag_3,ML00008390,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.223375
6070,validation_extract,ML00007987_frag_0,ML00007987,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.253850
6071,validation_extract,ML00007368_frag_0,ML00007368,,3,[3*]C[C@H](O)/C(C)=C/c1csc(C)n1,*C[C@H](O)/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:55:40.280767
6072,validation_extract,ML00007368_frag_1,ML00007368,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.280962
6073,validation_extract,ML00007368_frag_2,ML00007368,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.281134
6074,validation_extract,ML00007368_frag_3,ML00007368,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.281302
6075,validation_extract,ML00007368_frag_4,ML00007368,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.281464
6076,validation_extract,ML00007368_frag_5,ML00007368,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.281623
6077,validation_extract,ML00007368_frag_6,ML00007368,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.281783
6078,validation_extract,ML00007368_frag_7,ML00007368,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.281942
6079,validation_extract,ML00007368_frag_8,ML00007368,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.282098
6080,validation_extract,ML00007368_frag_9,ML00007368,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.282254
6081,validation_extract,ML00004746_frag_0,ML00004746,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.335023
6082,validation_extract,ML00004746_frag_1,ML00004746,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.335273
6083,validation_extract,ML00004746_frag_2,ML00004746,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.335576
6084,validation_extract,ML00004746_frag_3,ML00004746,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.335806
6085,validation_extract,ML00004746_frag_4,ML00004746,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.336031
6086,validation_extract,ML00004746_frag_5,ML00004746,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.336252
6087,validation_extract,ML00004746_frag_6,ML00004746,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:40.336484
6088,validation_extract,ML00004746_frag_7,ML00004746,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.336896
6089,validation_extract,ML00004746_frag_8,ML00004746,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.337128
6090,validation_extract,ML00004746_frag_9,ML00004746,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:40.337472
6091,validation_extract,ML00004746_frag_10,ML00004746,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.337697
6092,validation_extract,ML00002359_frag_0,ML00002359,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.392537
6093,validation_extract,ML00002359_frag_1,ML00002359,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.392833
6094,validation_extract,ML00002359_frag_2,ML00002359,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.393045
6095,validation_extract,ML00002359_frag_3,ML00002359,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.393246
6096,validation_extract,ML00002359_frag_4,ML00002359,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.393446
6097,validation_extract,ML00002359_frag_5,ML00002359,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:40.393662
6098,validation_extract,ML00002359_frag_6,ML00002359,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.394030
6099,validation_extract,ML00002359_frag_7,ML00002359,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.394239
6100,validation_extract,ML00002359_frag_8,ML00002359,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.394445
6101,validation_extract,ML00002359_frag_9,ML00002359,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.394648
6102,validation_extract,ML00007932_frag_0,ML00007932,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.452306
6103,validation_extract,ML00007932_frag_1,ML00007932,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.452519
6104,validation_extract,ML00003481_frag_0,ML00003481,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.509615
6105,validation_extract,ML00003481_frag_1,ML00003481,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.509871
6106,validation_extract,ML00003481_frag_2,ML00003481,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.510108
6107,validation_extract,ML00003481_frag_3,ML00003481,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.510314
6108,validation_extract,ML00003481_frag_4,ML00003481,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.510509
6109,validation_extract,ML00003481_frag_5,ML00003481,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.510702
6110,validation_extract,ML00003481_frag_6,ML00003481,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:40.510912
6111,validation_extract,ML00003481_frag_7,ML00003481,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.511282
6112,validation_extract,ML00003481_frag_8,ML00003481,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.511488
6113,validation_extract,ML00003481_frag_9,ML00003481,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.511684
6114,validation_extract,ML00009432_frag_0,ML00009432,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.565655
6115,validation_extract,ML00009432_frag_1,ML00009432,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.565897
6116,validation_extract,ML00009432_frag_2,ML00009432,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.566125
6117,validation_extract,ML00009432_frag_3,ML00009432,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.566330
6118,validation_extract,ML00009432_frag_4,ML00009432,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.566535
6119,validation_extract,ML00009432_frag_5,ML00009432,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.566734
6120,validation_extract,ML00009432_frag_6,ML00009432,,10,[10*]OC(=O)Nc1ccccc1,*OC(=O)Nc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:40.567076
6121,validation_extract,ML00009432_frag_7,ML00009432,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.567439
6122,validation_extract,ML00009432_frag_8,ML00009432,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.567647
6123,validation_extract,ML00009432_frag_9,ML00009432,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.567850
6124,validation_extract,ML00009432_frag_10,ML00009432,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.568049
6125,validation_extract,ML00006195_frag_0,ML00006195,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.623736
6126,validation_extract,ML00006195_frag_1,ML00006195,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.623982
6127,validation_extract,ML00006195_frag_2,ML00006195,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.624208
6128,validation_extract,ML00006195_frag_3,ML00006195,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.624429
6129,validation_extract,ML00006195_frag_4,ML00006195,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.624644
6130,validation_extract,ML00006195_frag_5,ML00006195,,7,[7*]NCCCCCCCCCCCC,*NCCCCCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:55:40.624968
6131,validation_extract,ML00006195_frag_6,ML00006195,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.625184
6132,validation_extract,ML00006195_frag_7,ML00006195,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.625401
6133,validation_extract,ML00006195_frag_8,ML00006195,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.625612
6134,validation_extract,ML00006195_frag_9,ML00006195,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:40.625963
6135,validation_extract,ML00006195_frag_10,ML00006195,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.626187
6136,validation_extract,ML00006195_frag_11,ML00006195,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:40.626525
6137,validation_extract,ML00006195_frag_12,ML00006195,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.626753
6138,validation_extract,ML00003344_frag_0,ML00003344,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.688745
6139,validation_extract,ML00003344_frag_1,ML00003344,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.688965
6140,validation_extract,ML00003344_frag_2,ML00003344,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.689161
6141,validation_extract,ML00003344_frag_3,ML00003344,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:40.689367
6142,validation_extract,ML00003344_frag_4,ML00003344,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.689559
6143,validation_extract,ML00003344_frag_5,ML00003344,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.689747
6144,validation_extract,ML00003344_frag_6,ML00003344,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.689933
6145,validation_extract,ML00003344_frag_7,ML00003344,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.690124
6146,validation_extract,ML00003344_frag_8,ML00003344,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:40.690323
6147,validation_extract,ML00003344_frag_9,ML00003344,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.690669
6148,validation_extract,ML00003344_frag_10,ML00003344,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.690863
6149,validation_extract,ML00003344_frag_11,ML00003344,,13,[13*]OC(=O)NCCCOC(C)C,*OC(=O)NCCCOC(C)C,True,1,True,SINGLE,2026-03-19 06:55:40.691145
6150,validation_extract,ML00003344_frag_12,ML00003344,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.691336
6151,validation_extract,ML00001289_frag_0,ML00001289,CHEMBL1256556,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.752501
6152,validation_extract,ML00001289_frag_1,ML00001289,CHEMBL1256556,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.752714
6153,validation_extract,ML00001289_frag_2,ML00001289,CHEMBL1256556,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.752913
6154,validation_extract,ML00001289_frag_3,ML00001289,CHEMBL1256556,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.753109
6155,validation_extract,ML00001289_frag_4,ML00001289,CHEMBL1256556,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.753297
6156,validation_extract,ML00001289_frag_5,ML00001289,CHEMBL1256556,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.753484
6157,validation_extract,ML00001289_frag_6,ML00001289,CHEMBL1256556,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.753683
6158,validation_extract,ML00001289_frag_7,ML00001289,CHEMBL1256556,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.753873
6159,validation_extract,ML00001289_frag_8,ML00001289,CHEMBL1256556,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.754263
6160,validation_extract,ML00001289_frag_9,ML00001289,CHEMBL1256556,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.754463
6161,validation_extract,ML00001289_frag_10,ML00001289,CHEMBL1256556,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:40.754804
6162,validation_extract,ML00001289_frag_11,ML00001289,CHEMBL1256556,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.755002
6163,validation_extract,ML00004127_frag_0,ML00004127,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.813787
6164,validation_extract,ML00004127_frag_1,ML00004127,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.814056
6165,validation_extract,ML00004127_frag_2,ML00004127,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.814290
6166,validation_extract,ML00004127_frag_3,ML00004127,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.814510
6167,validation_extract,ML00004127_frag_4,ML00004127,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.814713
6168,validation_extract,ML00004127_frag_5,ML00004127,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.814926
6169,validation_extract,ML00004127_frag_6,ML00004127,,10,[10*]OC/C=C/c1ccc2[nH]cnc2c1,*OC/C=C/c1ccc2[nH]cnc2c1,True,1,True,SINGLE,2026-03-19 06:55:40.815353
6170,validation_extract,ML00004127_frag_7,ML00004127,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:40.815737
6171,validation_extract,ML00004127_frag_8,ML00004127,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.815958
6172,validation_extract,ML00004127_frag_9,ML00004127,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:40.816167
6173,validation_extract,ML00004127_frag_10,ML00004127,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.816372
6174,validation_extract,ML00007441_frag_0,ML00007441,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.901741
6175,validation_extract,ML00007441_frag_1,ML00007441,,11,[11*]=NOCC(=O)N1CCC(C(N)=O)CC1,*=NOCC(=O)N1CCC(C(N)=O)CC1,True,1,True,DOUBLE,2026-03-19 06:55:40.902132
6176,validation_extract,ML00006415_frag_0,ML00006415,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.930540
6177,validation_extract,ML00006415_frag_1,ML00006415,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.930798
6178,validation_extract,ML00006415_frag_2,ML00006415,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.931021
6179,validation_extract,ML00006415_frag_3,ML00006415,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.931242
6180,validation_extract,ML00006415_frag_4,ML00006415,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.931463
6181,validation_extract,ML00006415_frag_5,ML00006415,,7,[7*]NC(C)CCCN(CC)CC,*NC(C)CCCN(CC)CC,True,1,True,SINGLE,2026-03-19 06:55:40.931797
6182,validation_extract,ML00006415_frag_6,ML00006415,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.932017
6183,validation_extract,ML00006415_frag_7,ML00006415,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.932230
6184,validation_extract,ML00006415_frag_8,ML00006415,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.932441
6185,validation_extract,ML00006415_frag_9,ML00006415,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:40.932785
6186,validation_extract,ML00006415_frag_10,ML00006415,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.933006
6187,validation_extract,ML00006415_frag_11,ML00006415,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:40.933343
6188,validation_extract,ML00006415_frag_12,ML00006415,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.933561
6189,validation_extract,ML00004722_frag_0,ML00004722,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:40.999337
6190,validation_extract,ML00004722_frag_1,ML00004722,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:40.999619
6191,validation_extract,ML00004722_frag_2,ML00004722,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:40.999882
6192,validation_extract,ML00004722_frag_3,ML00004722,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.000139
6193,validation_extract,ML00004722_frag_4,ML00004722,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.000395
6194,validation_extract,ML00004722_frag_5,ML00004722,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.000664
6195,validation_extract,ML00004722_frag_6,ML00004722,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.000910
6196,validation_extract,ML00004722_frag_7,ML00004722,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.001157
6197,validation_extract,ML00004722_frag_8,ML00004722,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.001415
6198,validation_extract,ML00004722_frag_9,ML00004722,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.001831
6199,validation_extract,ML00004722_frag_10,ML00004722,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.002082
6200,validation_extract,ML00004722_frag_11,ML00004722,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.002746
6201,validation_extract,ML00004722_frag_12,ML00004722,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.003011
6202,validation_extract,ML00003081_frag_0,ML00003081,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.066987
6203,validation_extract,ML00003081_frag_1,ML00003081,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.067220
6204,validation_extract,ML00003081_frag_2,ML00003081,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.067433
6205,validation_extract,ML00003081_frag_3,ML00003081,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.067640
6206,validation_extract,ML00003081_frag_4,ML00003081,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.067841
6207,validation_extract,ML00003081_frag_5,ML00003081,,7,[7*]NCCC(C)C,*NCCC(C)C,True,1,True,SINGLE,2026-03-19 06:55:41.068107
6208,validation_extract,ML00003081_frag_6,ML00003081,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.068311
6209,validation_extract,ML00003081_frag_7,ML00003081,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.068510
6210,validation_extract,ML00003081_frag_8,ML00003081,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.068706
6211,validation_extract,ML00003081_frag_9,ML00003081,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:41.069037
6212,validation_extract,ML00003081_frag_10,ML00003081,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.069241
6213,validation_extract,ML00003081_frag_11,ML00003081,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.069559
6214,validation_extract,ML00003081_frag_12,ML00003081,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.069761
6215,validation_extract,ML00004575_frag_0,ML00004575,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.131639
6216,validation_extract,ML00004575_frag_1,ML00004575,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.131904
6217,validation_extract,ML00004575_frag_2,ML00004575,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.132145
6218,validation_extract,ML00004575_frag_3,ML00004575,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.132384
6219,validation_extract,ML00004575_frag_4,ML00004575,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.132623
6220,validation_extract,ML00004575_frag_5,ML00004575,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:41.132989
6221,validation_extract,ML00004575_frag_6,ML00004575,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.133229
6222,validation_extract,ML00004575_frag_7,ML00004575,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.133464
6223,validation_extract,ML00004575_frag_8,ML00004575,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.133695
6224,validation_extract,ML00004575_frag_9,ML00004575,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:41.134213
6225,validation_extract,ML00004575_frag_10,ML00004575,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.134461
6226,validation_extract,ML00004575_frag_11,ML00004575,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.134866
6227,validation_extract,ML00004575_frag_12,ML00004575,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.135106
6228,validation_extract,ML00006516_frag_0,ML00006516,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.197564
6229,validation_extract,ML00006516_frag_1,ML00006516,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.197807
6230,validation_extract,ML00006516_frag_2,ML00006516,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.198038
6231,validation_extract,ML00006516_frag_3,ML00006516,,5,[5*]OC(=O)CCNC(=O)OC(C)(C)C,*OC(=O)CCNC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:55:41.198385
6232,validation_extract,ML00006516_frag_4,ML00006516,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.198613
6233,validation_extract,ML00006516_frag_5,ML00006516,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.198839
6234,validation_extract,ML00006516_frag_6,ML00006516,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.199057
6235,validation_extract,ML00006516_frag_7,ML00006516,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.199275
6236,validation_extract,ML00006516_frag_8,ML00006516,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.199491
6237,validation_extract,ML00006516_frag_9,ML00006516,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:41.199899
6238,validation_extract,ML00006516_frag_10,ML00006516,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.200126
6239,validation_extract,ML00006516_frag_11,ML00006516,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.200494
6240,validation_extract,ML00006516_frag_12,ML00006516,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.200718
6241,validation_extract,ML00002318_frag_0,ML00002318,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.262305
6242,validation_extract,ML00002318_frag_1,ML00002318,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.262524
6243,validation_extract,ML00002318_frag_2,ML00002318,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.262727
6244,validation_extract,ML00002318_frag_3,ML00002318,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.262923
6245,validation_extract,ML00002318_frag_4,ML00002318,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.263124
6246,validation_extract,ML00002318_frag_5,ML00002318,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:41.263485
6247,validation_extract,ML00002318_frag_6,ML00002318,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.263689
6248,validation_extract,ML00002318_frag_7,ML00002318,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.263895
6249,validation_extract,ML00002318_frag_8,ML00002318,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.264092
6250,validation_extract,ML00002318_frag_9,ML00002318,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.264448
6251,validation_extract,ML00002318_frag_10,ML00002318,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.264650
6252,validation_extract,ML00002318_frag_11,ML00002318,,13,[13*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:55:41.264900
6253,validation_extract,ML00002318_frag_12,ML00002318,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.265097
6254,validation_extract,ML00006528_frag_0,ML00006528,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.327608
6255,validation_extract,ML00006528_frag_1,ML00006528,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.327850
6256,validation_extract,ML00006528_frag_2,ML00006528,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.328076
6257,validation_extract,ML00006528_frag_3,ML00006528,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.328299
6258,validation_extract,ML00006528_frag_4,ML00006528,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.328515
6259,validation_extract,ML00006528_frag_5,ML00006528,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.328734
6260,validation_extract,ML00006528_frag_6,ML00006528,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.328955
6261,validation_extract,ML00006528_frag_7,ML00006528,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.329173
6262,validation_extract,ML00006528_frag_8,ML00006528,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.329400
6263,validation_extract,ML00006528_frag_9,ML00006528,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.329789
6264,validation_extract,ML00006528_frag_10,ML00006528,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.330013
6265,validation_extract,ML00006528_frag_11,ML00006528,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]cnc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]cnc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.330581
6266,validation_extract,ML00006528_frag_12,ML00006528,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.330817
6267,validation_extract,ML00005807_frag_0,ML00005807,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.391483
6268,validation_extract,ML00005807_frag_1,ML00005807,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.391711
6269,validation_extract,ML00005807_frag_2,ML00005807,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.391919
6270,validation_extract,ML00005807_frag_3,ML00005807,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.392123
6271,validation_extract,ML00005807_frag_4,ML00005807,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.392322
6272,validation_extract,ML00005807_frag_5,ML00005807,,7,[7*]=NOC1CCCN(CCCc2ccc(O)cc2)C1,*=NOC1CCCN(CCCc2ccc(O)cc2)C1,True,1,True,DOUBLE,2026-03-19 06:55:41.392760
6273,validation_extract,ML00005807_frag_6,ML00005807,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.392971
6274,validation_extract,ML00005807_frag_7,ML00005807,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.393174
6275,validation_extract,ML00005807_frag_8,ML00005807,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.393385
6276,validation_extract,ML00005807_frag_9,ML00005807,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.393741
6277,validation_extract,ML00005807_frag_10,ML00005807,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.393948
6278,validation_extract,ML00005807_frag_11,ML00005807,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.394147
6279,validation_extract,ML00005807_frag_12,ML00005807,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.394346
6280,validation_extract,ML00001567_frag_0,ML00001567,CHEMBL582869,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.455552
6281,validation_extract,ML00001567_frag_1,ML00001567,CHEMBL582869,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.455785
6282,validation_extract,ML00001567_frag_2,ML00001567,CHEMBL582869,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.456000
6283,validation_extract,ML00001567_frag_3,ML00001567,CHEMBL582869,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.456210
6284,validation_extract,ML00001567_frag_4,ML00001567,CHEMBL582869,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.456418
6285,validation_extract,ML00001567_frag_5,ML00001567,CHEMBL582869,7,[7*]OCC(=O)NC1CC1,*OCC(=O)NC1CC1,True,1,True,SINGLE,2026-03-19 06:55:41.456721
6286,validation_extract,ML00001567_frag_6,ML00001567,CHEMBL582869,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.456934
6287,validation_extract,ML00001567_frag_7,ML00001567,CHEMBL582869,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.457141
6288,validation_extract,ML00001567_frag_8,ML00001567,CHEMBL582869,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.457345
6289,validation_extract,ML00001567_frag_9,ML00001567,CHEMBL582869,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.457726
6290,validation_extract,ML00001567_frag_10,ML00001567,CHEMBL582869,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.457935
6291,validation_extract,ML00001567_frag_11,ML00001567,CHEMBL582869,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.458280
6292,validation_extract,ML00001567_frag_12,ML00001567,CHEMBL582869,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.458488
6293,validation_extract,ML00002239_frag_0,ML00002239,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.519792
6294,validation_extract,ML00002239_frag_1,ML00002239,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.520026
6295,validation_extract,ML00002239_frag_2,ML00002239,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.520247
6296,validation_extract,ML00002239_frag_3,ML00002239,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.520455
6297,validation_extract,ML00002239_frag_4,ML00002239,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.520655
6298,validation_extract,ML00002239_frag_5,ML00002239,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.520857
6299,validation_extract,ML00002239_frag_6,ML00002239,,10,[10*]OC/C=C/c1ccc2cccnc2c1,*OC/C=C/c1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:55:41.521255
6300,validation_extract,ML00002239_frag_7,ML00002239,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.521617
6301,validation_extract,ML00002239_frag_8,ML00002239,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.521827
6302,validation_extract,ML00002239_frag_9,ML00002239,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.522026
6303,validation_extract,ML00002239_frag_10,ML00002239,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.522225
6304,validation_extract,ML00010201_frag_0,ML00010201,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.588522
6305,validation_extract,ML00010201_frag_1,ML00010201,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.588704
6306,validation_extract,ML00003139_frag_0,ML00003139,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.614120
6307,validation_extract,ML00003139_frag_1,ML00003139,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.614354
6308,validation_extract,ML00003139_frag_2,ML00003139,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.614579
6309,validation_extract,ML00003139_frag_3,ML00003139,,7,[7*]=NOC/C=C/c1ccc(-n2ccnc2)cc1,*=NOC/C=C/c1ccc(-n2ccnc2)cc1,True,1,True,DOUBLE,2026-03-19 06:55:41.615010
6310,validation_extract,ML00003139_frag_4,ML00003139,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.615225
6311,validation_extract,ML00003139_frag_5,ML00003139,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.615434
6312,validation_extract,ML00003139_frag_6,ML00003139,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.615649
6313,validation_extract,ML00003139_frag_7,ML00003139,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.616008
6314,validation_extract,ML00003139_frag_8,ML00003139,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.616215
6315,validation_extract,ML00003139_frag_9,ML00003139,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.616425
6316,validation_extract,ML00003139_frag_10,ML00003139,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.616629
6317,validation_extract,ML00006082_frag_0,ML00006082,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.670995
6318,validation_extract,ML00006082_frag_1,ML00006082,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.671244
6319,validation_extract,ML00006082_frag_2,ML00006082,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.671479
6320,validation_extract,ML00006082_frag_3,ML00006082,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:55:41.671847
6321,validation_extract,ML00006082_frag_4,ML00006082,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.672070
6322,validation_extract,ML00006082_frag_5,ML00006082,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.672288
6323,validation_extract,ML00006082_frag_6,ML00006082,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.672515
6324,validation_extract,ML00006082_frag_7,ML00006082,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.672870
6325,validation_extract,ML00006082_frag_8,ML00006082,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.673093
6326,validation_extract,ML00006082_frag_9,ML00006082,,13,[13*]OCC#Cc1cnc2ccccc2c1,*OCC#Cc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:41.673473
6327,validation_extract,ML00006082_frag_10,ML00006082,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.673693
6328,validation_extract,ML00006204_frag_0,ML00006204,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.728659
6329,validation_extract,ML00006204_frag_1,ML00006204,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.728897
6330,validation_extract,ML00006204_frag_2,ML00006204,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.729117
6331,validation_extract,ML00006204_frag_3,ML00006204,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.729337
6332,validation_extract,ML00006204_frag_4,ML00006204,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.729552
6333,validation_extract,ML00006204_frag_5,ML00006204,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:41.729923
6334,validation_extract,ML00006204_frag_6,ML00006204,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.730143
6335,validation_extract,ML00006204_frag_7,ML00006204,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.730357
6336,validation_extract,ML00006204_frag_8,ML00006204,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.730566
6337,validation_extract,ML00006204_frag_9,ML00006204,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.730939
6338,validation_extract,ML00006204_frag_10,ML00006204,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.731156
6339,validation_extract,ML00006204_frag_11,ML00006204,,13,[13*]OC(=O)CCCCCc1ccccc1,*OC(=O)CCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:41.731514
6340,validation_extract,ML00006204_frag_12,ML00006204,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.731731
6341,validation_extract,ML00003154_frag_0,ML00003154,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.793111
6342,validation_extract,ML00003154_frag_1,ML00003154,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.793382
6343,validation_extract,ML00003154_frag_2,ML00003154,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.793643
6344,validation_extract,ML00003154_frag_3,ML00003154,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.793867
6345,validation_extract,ML00003154_frag_4,ML00003154,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.794074
6346,validation_extract,ML00003154_frag_5,ML00003154,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.794281
6347,validation_extract,ML00003154_frag_6,ML00003154,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.794488
6348,validation_extract,ML00003154_frag_7,ML00003154,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.794849
6349,validation_extract,ML00003154_frag_8,ML00003154,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.795062
6350,validation_extract,ML00003154_frag_9,ML00003154,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.795268
6351,validation_extract,ML00003154_frag_10,ML00003154,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.795472
6352,validation_extract,ML00007931_frag_0,ML00007931,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.847805
6353,validation_extract,ML00007931_frag_1,ML00007931,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.847985
6354,validation_extract,ML00002720_frag_0,ML00002720,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.874997
6355,validation_extract,ML00002720_frag_1,ML00002720,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.875245
6356,validation_extract,ML00002720_frag_2,ML00002720,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.875479
6357,validation_extract,ML00002720_frag_3,ML00002720,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.875696
6358,validation_extract,ML00002720_frag_4,ML00002720,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.875907
6359,validation_extract,ML00002720_frag_5,ML00002720,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.876118
6360,validation_extract,ML00002720_frag_6,ML00002720,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.876342
6361,validation_extract,ML00002720_frag_7,ML00002720,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:55:41.876731
6362,validation_extract,ML00002720_frag_8,ML00002720,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.876952
6363,validation_extract,ML00002720_frag_9,ML00002720,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)OCC=C)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)OCC=C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.877366
6364,validation_extract,ML00002720_frag_10,ML00002720,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.877583
6365,validation_extract,ML00008943_frag_0,ML00008943,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:41.931697
6366,validation_extract,ML00008943_frag_1,ML00008943,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.931899
6367,validation_extract,ML00008943_frag_2,ML00008943,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.932096
6368,validation_extract,ML00008943_frag_3,ML00008943,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:41.932278
6369,validation_extract,ML00008943_frag_4,ML00008943,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.932469
6370,validation_extract,ML00008943_frag_5,ML00008943,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:41.932735
6371,validation_extract,ML00008943_frag_6,ML00008943,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.932921
6372,validation_extract,ML00008943_frag_7,ML00008943,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.933103
6373,validation_extract,ML00008943_frag_8,ML00008943,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:41.933297
6374,validation_extract,ML00008943_frag_9,ML00008943,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:41.933635
6375,validation_extract,ML00008943_frag_10,ML00008943,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.933825
6376,validation_extract,ML00008943_frag_11,ML00008943,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.934013
6377,validation_extract,ML00008943_frag_12,ML00008943,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.934194
6378,validation_extract,ML00002663_frag_0,ML00002663,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.995479
6379,validation_extract,ML00002663_frag_1,ML00002663,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.995708
6380,validation_extract,ML00002663_frag_2,ML00002663,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:41.995955
6381,validation_extract,ML00002663_frag_3,ML00002663,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.996160
6382,validation_extract,ML00002663_frag_4,ML00002663,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:41.996364
6383,validation_extract,ML00002663_frag_5,ML00002663,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.996579
6384,validation_extract,ML00002663_frag_6,ML00002663,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:41.996964
6385,validation_extract,ML00002663_frag_7,ML00002663,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.997172
6386,validation_extract,ML00002663_frag_8,ML00002663,,13,[13*]O[C@H]1C[C@H](OC)[C@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:41.997538
6387,validation_extract,ML00002663_frag_9,ML00002663,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:41.997742
6388,validation_extract,ML00003749_frag_0,ML00003749,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.049861
6389,validation_extract,ML00003749_frag_1,ML00003749,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.050088
6390,validation_extract,ML00003749_frag_2,ML00003749,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.050300
6391,validation_extract,ML00003749_frag_3,ML00003749,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:42.050518
6392,validation_extract,ML00003749_frag_4,ML00003749,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.050716
6393,validation_extract,ML00003749_frag_5,ML00003749,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.050910
6394,validation_extract,ML00003749_frag_6,ML00003749,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.051113
6395,validation_extract,ML00003749_frag_7,ML00003749,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.051462
6396,validation_extract,ML00003749_frag_8,ML00003749,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.051662
6397,validation_extract,ML00003749_frag_9,ML00003749,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:55:42.051990
6398,validation_extract,ML00003749_frag_10,ML00003749,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.052188
6399,validation_extract,ML00009089_frag_0,ML00009089,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.106751
6400,validation_extract,ML00009089_frag_1,ML00009089,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.107002
6401,validation_extract,ML00009089_frag_2,ML00009089,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.107193
6402,validation_extract,ML00009089_frag_3,ML00009089,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.107377
6403,validation_extract,ML00009089_frag_4,ML00009089,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.107564
6404,validation_extract,ML00009089_frag_5,ML00009089,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.107745
6405,validation_extract,ML00009089_frag_6,ML00009089,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.107935
6406,validation_extract,ML00009089_frag_7,ML00009089,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.108275
6407,validation_extract,ML00009089_frag_8,ML00009089,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.108464
6408,validation_extract,ML00009089_frag_9,ML00009089,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.108648
6409,validation_extract,ML00009089_frag_10,ML00009089,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.108829
6410,validation_extract,ML00005879_frag_0,ML00005879,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.162357
6411,validation_extract,ML00005879_frag_1,ML00005879,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:42.162597
6412,validation_extract,ML00005879_frag_2,ML00005879,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.162884
6413,validation_extract,ML00005879_frag_3,ML00005879,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.163095
6414,validation_extract,ML00005879_frag_4,ML00005879,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.163299
6415,validation_extract,ML00005879_frag_5,ML00005879,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.163503
6416,validation_extract,ML00005879_frag_6,ML00005879,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.163717
6417,validation_extract,ML00005879_frag_7,ML00005879,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.164078
6418,validation_extract,ML00005879_frag_8,ML00005879,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.164286
6419,validation_extract,ML00005879_frag_9,ML00005879,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.164489
6420,validation_extract,ML00005879_frag_10,ML00005879,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.164692
6421,validation_extract,ML00010770_frag_0,ML00010770,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.224693
6422,validation_extract,ML00010770_frag_1,ML00010770,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.224882
6423,validation_extract,ML00010770_frag_2,ML00010770,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.225058
6424,validation_extract,ML00010770_frag_3,ML00010770,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.225227
6425,validation_extract,ML00010770_frag_4,ML00010770,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.225397
6426,validation_extract,ML00010770_frag_5,ML00010770,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.225565
6427,validation_extract,ML00010770_frag_6,ML00010770,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.225732
6428,validation_extract,ML00010770_frag_7,ML00010770,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.225902
6429,validation_extract,ML00010770_frag_8,ML00010770,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.226080
6430,validation_extract,ML00010770_frag_9,ML00010770,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.226407
6431,validation_extract,ML00010770_frag_10,ML00010770,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.226581
6432,validation_extract,ML00010770_frag_11,ML00010770,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.226747
6433,validation_extract,ML00008388_frag_0,ML00008388,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.283385
6434,validation_extract,ML00008388_frag_1,ML00008388,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.283558
6435,validation_extract,ML00008388_frag_2,ML00008388,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.283712
6436,validation_extract,ML00008388_frag_3,ML00008388,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.283862
6437,validation_extract,ML00003246_frag_0,ML00003246,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.316459
6438,validation_extract,ML00003246_frag_1,ML00003246,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.316704
6439,validation_extract,ML00003246_frag_2,ML00003246,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.316929
6440,validation_extract,ML00003246_frag_3,ML00003246,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.317144
6441,validation_extract,ML00003246_frag_4,ML00003246,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.317349
6442,validation_extract,ML00003246_frag_5,ML00003246,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.317551
6443,validation_extract,ML00003246_frag_6,ML00003246,,10,[10*]OC(=O)NCc1cn(-c2ncccn2)cn1,*OC(=O)NCc1cn(-c2ncccn2)cn1,True,1,True,SINGLE,2026-03-19 06:55:42.317968
6444,validation_extract,ML00003246_frag_7,ML00003246,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.318332
6445,validation_extract,ML00003246_frag_8,ML00003246,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.318552
6446,validation_extract,ML00003246_frag_9,ML00003246,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.318756
6447,validation_extract,ML00003246_frag_10,ML00003246,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.318957
6448,validation_extract,ML00003246_frag_11,ML00003246,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:42.319158
6449,validation_extract,ML00004616_frag_0,ML00004616,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.378538
6450,validation_extract,ML00004616_frag_1,ML00004616,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.378808
6451,validation_extract,ML00004616_frag_2,ML00004616,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.379065
6452,validation_extract,ML00004616_frag_3,ML00004616,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.379315
6453,validation_extract,ML00004616_frag_4,ML00004616,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.379563
6454,validation_extract,ML00004616_frag_5,ML00004616,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.379811
6455,validation_extract,ML00004616_frag_6,ML00004616,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.380057
6456,validation_extract,ML00004616_frag_7,ML00004616,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.380301
6457,validation_extract,ML00004616_frag_8,ML00004616,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.380541
6458,validation_extract,ML00004616_frag_9,ML00004616,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.380947
6459,validation_extract,ML00004616_frag_10,ML00004616,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.381197
6460,validation_extract,ML00004616_frag_11,ML00004616,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:42.381928
6461,validation_extract,ML00004616_frag_12,ML00004616,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.382190
6462,validation_extract,ML00005912_frag_0,ML00005912,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.444270
6463,validation_extract,ML00005912_frag_1,ML00005912,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.444515
6464,validation_extract,ML00005912_frag_2,ML00005912,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.444745
6465,validation_extract,ML00005912_frag_3,ML00005912,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.444959
6466,validation_extract,ML00005912_frag_4,ML00005912,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.445171
6467,validation_extract,ML00005912_frag_5,ML00005912,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.445383
6468,validation_extract,ML00005912_frag_6,ML00005912,,10,[10*]OC(=O)NC/C=C/c1cccc(-c2ncccn2)c1,*OC(=O)NC/C=C/c1cccc(-c2ncccn2)c1,True,1,True,SINGLE,2026-03-19 06:55:42.445843
6469,validation_extract,ML00005912_frag_7,ML00005912,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.446210
6470,validation_extract,ML00005912_frag_8,ML00005912,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.446428
6471,validation_extract,ML00005912_frag_9,ML00005912,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.446637
6472,validation_extract,ML00005912_frag_10,ML00005912,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.446844
6473,validation_extract,ML00003278_frag_0,ML00003278,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.507776
6474,validation_extract,ML00003278_frag_1,ML00003278,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.508023
6475,validation_extract,ML00003278_frag_2,ML00003278,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.508254
6476,validation_extract,ML00003278_frag_3,ML00003278,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.508452
6477,validation_extract,ML00003278_frag_4,ML00003278,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.508644
6478,validation_extract,ML00003278_frag_5,ML00003278,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.508838
6479,validation_extract,ML00003278_frag_6,ML00003278,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.509040
6480,validation_extract,ML00003278_frag_7,ML00003278,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.509400
6481,validation_extract,ML00003278_frag_8,ML00003278,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.509598
6482,validation_extract,ML00003278_frag_9,ML00003278,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.509789
6483,validation_extract,ML00001809_frag_0,ML00001809,CHEMBL3334710,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.559609
6484,validation_extract,ML00001809_frag_1,ML00001809,CHEMBL3334710,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.559776
6485,validation_extract,ML00001809_frag_2,ML00001809,CHEMBL3334710,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.559933
6486,validation_extract,ML00003472_frag_0,ML00003472,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.589181
6487,validation_extract,ML00003472_frag_1,ML00003472,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.589429
6488,validation_extract,ML00003472_frag_2,ML00003472,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.589666
6489,validation_extract,ML00003472_frag_3,ML00003472,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.589863
6490,validation_extract,ML00003472_frag_4,ML00003472,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.590057
6491,validation_extract,ML00003472_frag_5,ML00003472,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.590249
6492,validation_extract,ML00003472_frag_6,ML00003472,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.590453
6493,validation_extract,ML00003472_frag_7,ML00003472,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.590814
6494,validation_extract,ML00003472_frag_8,ML00003472,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.591018
6495,validation_extract,ML00003472_frag_9,ML00003472,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.591215
6496,validation_extract,ML00007828_frag_0,ML00007828,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.640868
6497,validation_extract,ML00007828_frag_1,ML00007828,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.641027
6498,validation_extract,ML00007828_frag_2,ML00007828,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.641176
6499,validation_extract,ML00007828_frag_3,ML00007828,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.641318
6500,validation_extract,ML00007828_frag_4,ML00007828,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.641458
6501,validation_extract,ML00007828_frag_5,ML00007828,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.641599
6502,validation_extract,ML00008392_frag_0,ML00008392,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.677632
6503,validation_extract,ML00008392_frag_1,ML00008392,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.677801
6504,validation_extract,ML00008392_frag_2,ML00008392,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.677954
6505,validation_extract,ML00008392_frag_3,ML00008392,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.678102
6506,validation_extract,ML00009610_frag_0,ML00009610,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.709586
6507,validation_extract,ML00009610_frag_1,ML00009610,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.709823
6508,validation_extract,ML00009610_frag_2,ML00009610,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.710046
6509,validation_extract,ML00009610_frag_3,ML00009610,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.710245
6510,validation_extract,ML00009610_frag_4,ML00009610,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.710441
6511,validation_extract,ML00009610_frag_5,ML00009610,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.710628
6512,validation_extract,ML00009610_frag_6,ML00009610,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.710824
6513,validation_extract,ML00009610_frag_7,ML00009610,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.711168
6514,validation_extract,ML00009610_frag_8,ML00009610,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.711362
6515,validation_extract,ML00009610_frag_9,ML00009610,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.711548
6516,validation_extract,ML00001781_frag_0,ML00001781,CHEMBL3956374,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.760552
6517,validation_extract,ML00001781_frag_1,ML00001781,CHEMBL3956374,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.760729
6518,validation_extract,ML00001781_frag_2,ML00001781,CHEMBL3956374,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.760896
6519,validation_extract,ML00001781_frag_3,ML00001781,CHEMBL3956374,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.761062
6520,validation_extract,ML00001781_frag_4,ML00001781,CHEMBL3956374,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.761223
6521,validation_extract,ML00005745_frag_0,ML00005745,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.795950
6522,validation_extract,ML00005745_frag_1,ML00005745,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.796192
6523,validation_extract,ML00005745_frag_2,ML00005745,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.796422
6524,validation_extract,ML00005745_frag_3,ML00005745,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:55:42.796775
6525,validation_extract,ML00005745_frag_4,ML00005745,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.796993
6526,validation_extract,ML00005745_frag_5,ML00005745,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.797211
6527,validation_extract,ML00005745_frag_6,ML00005745,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.797435
6528,validation_extract,ML00005745_frag_7,ML00005745,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.797799
6529,validation_extract,ML00005745_frag_8,ML00005745,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.798066
6530,validation_extract,ML00005745_frag_9,ML00005745,,13,[13*]OCC#Cc1cccnc1,*OCC#Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:42.798409
6531,validation_extract,ML00005745_frag_10,ML00005745,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.798639
6532,validation_extract,ML00009586_frag_0,ML00009586,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.854545
6533,validation_extract,ML00009586_frag_1,ML00009586,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.854758
6534,validation_extract,ML00009586_frag_2,ML00009586,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.854962
6535,validation_extract,ML00009586_frag_3,ML00009586,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.855160
6536,validation_extract,ML00009586_frag_4,ML00009586,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.855343
6537,validation_extract,ML00009586_frag_5,ML00009586,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:42.855556
6538,validation_extract,ML00009586_frag_6,ML00009586,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.855750
6539,validation_extract,ML00009586_frag_7,ML00009586,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.855924
6540,validation_extract,ML00009586_frag_8,ML00009586,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.856125
6541,validation_extract,ML00009586_frag_9,ML00009586,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.856473
6542,validation_extract,ML00009586_frag_10,ML00009586,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.856671
6543,validation_extract,ML00009586_frag_11,ML00009586,,13,[13*]OCC#Cc1cncnc1,*OCC#Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:55:42.856970
6544,validation_extract,ML00009586_frag_12,ML00009586,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.857164
6545,validation_extract,ML00006361_frag_0,ML00006361,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.924613
6546,validation_extract,ML00006361_frag_1,ML00006361,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.924896
6547,validation_extract,ML00006361_frag_2,ML00006361,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.925167
6548,validation_extract,ML00006361_frag_3,ML00006361,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.925388
6549,validation_extract,ML00006361_frag_4,ML00006361,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.925600
6550,validation_extract,ML00006361_frag_5,ML00006361,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.925815
6551,validation_extract,ML00006361_frag_6,ML00006361,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:42.926039
6552,validation_extract,ML00006361_frag_7,ML00006361,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.926410
6553,validation_extract,ML00006361_frag_8,ML00006361,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.926628
6554,validation_extract,ML00006361_frag_9,ML00006361,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.926848
6555,validation_extract,ML00006361_frag_10,ML00006361,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.927066
6556,validation_extract,ML00009457_frag_0,ML00009457,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:42.982055
6557,validation_extract,ML00009457_frag_1,ML00009457,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.982266
6558,validation_extract,ML00009457_frag_2,ML00009457,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.982458
6559,validation_extract,ML00009457_frag_3,ML00009457,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.982644
6560,validation_extract,ML00009457_frag_4,ML00009457,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:42.982830
6561,validation_extract,ML00009457_frag_5,ML00009457,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.983013
6562,validation_extract,ML00009457_frag_6,ML00009457,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.983194
6563,validation_extract,ML00009457_frag_7,ML00009457,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:42.983374
6564,validation_extract,ML00009457_frag_8,ML00009457,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:42.983720
6565,validation_extract,ML00009457_frag_9,ML00009457,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.983912
6566,validation_extract,ML00009457_frag_10,ML00009457,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:42.984235
6567,validation_extract,ML00009457_frag_11,ML00009457,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:42.984423
6568,validation_extract,ML00002196_frag_0,ML00002196,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.048267
6569,validation_extract,ML00002196_frag_1,ML00002196,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.048593
6570,validation_extract,ML00002196_frag_2,ML00002196,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.048813
6571,validation_extract,ML00002196_frag_3,ML00002196,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.049020
6572,validation_extract,ML00002196_frag_4,ML00002196,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.049227
6573,validation_extract,ML00002196_frag_5,ML00002196,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.049446
6574,validation_extract,ML00002196_frag_6,ML00002196,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.049809
6575,validation_extract,ML00002196_frag_7,ML00002196,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.050019
6576,validation_extract,ML00002196_frag_8,ML00002196,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.050225
6577,validation_extract,ML00002196_frag_9,ML00002196,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.050424
6578,validation_extract,ML00005841_frag_0,ML00005841,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.101037
6579,validation_extract,ML00005841_frag_1,ML00005841,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.101309
6580,validation_extract,ML00005841_frag_2,ML00005841,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.101568
6581,validation_extract,ML00005841_frag_3,ML00005841,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.101780
6582,validation_extract,ML00005841_frag_4,ML00005841,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.101992
6583,validation_extract,ML00005841_frag_5,ML00005841,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.102198
6584,validation_extract,ML00005841_frag_6,ML00005841,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.102414
6585,validation_extract,ML00005841_frag_7,ML00005841,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.102779
6586,validation_extract,ML00005841_frag_8,ML00005841,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.102989
6587,validation_extract,ML00005841_frag_9,ML00005841,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.103195
6588,validation_extract,ML00005841_frag_10,ML00005841,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.103397
6589,validation_extract,ML00001242_frag_0,ML00001242,CHEMBL1256545,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.157720
6590,validation_extract,ML00001242_frag_1,ML00001242,CHEMBL1256545,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.157923
6591,validation_extract,ML00001242_frag_2,ML00001242,CHEMBL1256545,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.158126
6592,validation_extract,ML00001242_frag_3,ML00001242,CHEMBL1256545,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.158323
6593,validation_extract,ML00001242_frag_4,ML00001242,CHEMBL1256545,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.158516
6594,validation_extract,ML00001242_frag_5,ML00001242,CHEMBL1256545,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.158714
6595,validation_extract,ML00001242_frag_6,ML00001242,CHEMBL1256545,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.158901
6596,validation_extract,ML00001242_frag_7,ML00001242,CHEMBL1256545,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.159098
6597,validation_extract,ML00001242_frag_8,ML00001242,CHEMBL1256545,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.159291
6598,validation_extract,ML00001242_frag_9,ML00001242,CHEMBL1256545,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.159678
6599,validation_extract,ML00001242_frag_10,ML00001242,CHEMBL1256545,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.159881
6600,validation_extract,ML00001242_frag_11,ML00001242,CHEMBL1256545,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:43.160234
6601,validation_extract,ML00001242_frag_12,ML00001242,CHEMBL1256545,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.160440
6602,validation_extract,ML00001314_frag_0,ML00001314,CHEMBL1671888,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.233241
6603,validation_extract,ML00001314_frag_1,ML00001314,CHEMBL1671888,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.233465
6604,validation_extract,ML00001314_frag_2,ML00001314,CHEMBL1671888,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.233671
6605,validation_extract,ML00001314_frag_3,ML00001314,CHEMBL1671888,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.233879
6606,validation_extract,ML00001314_frag_4,ML00001314,CHEMBL1671888,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.234082
6607,validation_extract,ML00001314_frag_5,ML00001314,CHEMBL1671888,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:43.234369
6608,validation_extract,ML00001314_frag_6,ML00001314,CHEMBL1671888,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.234573
6609,validation_extract,ML00001314_frag_7,ML00001314,CHEMBL1671888,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.234772
6610,validation_extract,ML00001314_frag_8,ML00001314,CHEMBL1671888,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.234968
6611,validation_extract,ML00001314_frag_9,ML00001314,CHEMBL1671888,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:43.235294
6612,validation_extract,ML00001314_frag_10,ML00001314,CHEMBL1671888,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.235515
6613,validation_extract,ML00001314_frag_11,ML00001314,CHEMBL1671888,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:43.235834
6614,validation_extract,ML00001314_frag_12,ML00001314,CHEMBL1671888,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.236035
6615,validation_extract,ML00001807_frag_0,ML00001807,CHEMBL3629245,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.295239
6616,validation_extract,ML00001807_frag_1,ML00001807,CHEMBL3629245,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.295411
6617,validation_extract,ML00001807_frag_2,ML00001807,CHEMBL3629245,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.295569
6618,validation_extract,ML00001807_frag_3,ML00001807,CHEMBL3629245,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.295716
6619,validation_extract,ML00002444_frag_0,ML00002444,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.327158
6620,validation_extract,ML00002444_frag_1,ML00002444,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.327416
6621,validation_extract,ML00002444_frag_2,ML00002444,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.327661
6622,validation_extract,ML00002444_frag_3,ML00002444,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.327868
6623,validation_extract,ML00002444_frag_4,ML00002444,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.328072
6624,validation_extract,ML00002444_frag_5,ML00002444,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.328270
6625,validation_extract,ML00002444_frag_6,ML00002444,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.328479
6626,validation_extract,ML00002444_frag_7,ML00002444,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.328833
6627,validation_extract,ML00002444_frag_8,ML00002444,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.329037
6628,validation_extract,ML00002444_frag_9,ML00002444,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.329237
6629,validation_extract,ML00002444_frag_10,ML00002444,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.329442
6630,validation_extract,ML00003304_frag_0,ML00003304,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.383151
6631,validation_extract,ML00003304_frag_1,ML00003304,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.383388
6632,validation_extract,ML00003304_frag_2,ML00003304,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.383613
6633,validation_extract,ML00003304_frag_3,ML00003304,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.383808
6634,validation_extract,ML00003304_frag_4,ML00003304,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.383996
6635,validation_extract,ML00003304_frag_5,ML00003304,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.384184
6636,validation_extract,ML00003304_frag_6,ML00003304,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.384385
6637,validation_extract,ML00003304_frag_7,ML00003304,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.384734
6638,validation_extract,ML00003304_frag_8,ML00003304,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.384928
6639,validation_extract,ML00003304_frag_9,ML00003304,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.385119
6640,validation_extract,ML00007757_frag_0,ML00007757,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.434542
6641,validation_extract,ML00007757_frag_1,ML00007757,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.434709
6642,validation_extract,ML00007838_frag_0,ML00007838,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.458809
6643,validation_extract,ML00007838_frag_1,ML00007838,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.458978
6644,validation_extract,ML00009444_frag_0,ML00009444,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.485680
6645,validation_extract,ML00009444_frag_1,ML00009444,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.485890
6646,validation_extract,ML00009444_frag_2,ML00009444,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.486086
6647,validation_extract,ML00009444_frag_3,ML00009444,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.486279
6648,validation_extract,ML00009444_frag_4,ML00009444,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.486467
6649,validation_extract,ML00009444_frag_5,ML00009444,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.486655
6650,validation_extract,ML00009444_frag_6,ML00009444,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.486842
6651,validation_extract,ML00009444_frag_7,ML00009444,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.487027
6652,validation_extract,ML00009444_frag_8,ML00009444,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.487226
6653,validation_extract,ML00009444_frag_9,ML00009444,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.487553
6654,validation_extract,ML00009444_frag_10,ML00009444,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.487745
6655,validation_extract,ML00009444_frag_11,ML00009444,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:43.488082
6656,validation_extract,ML00009444_frag_12,ML00009444,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.488276
6657,validation_extract,ML00001881_frag_0,ML00001881,CHEMBL1801951,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.547903
6658,validation_extract,ML00001881_frag_1,ML00001881,CHEMBL1801951,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.548072
6659,validation_extract,ML00001881_frag_2,ML00001881,CHEMBL1801951,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.548226
6660,validation_extract,ML00001881_frag_3,ML00001881,CHEMBL1801951,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.548367
6661,validation_extract,ML00006572_frag_0,ML00006572,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.580427
6662,validation_extract,ML00006572_frag_1,ML00006572,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.580663
6663,validation_extract,ML00006572_frag_2,ML00006572,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.580884
6664,validation_extract,ML00006572_frag_3,ML00006572,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.581099
6665,validation_extract,ML00006572_frag_4,ML00006572,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.581313
6666,validation_extract,ML00006572_frag_5,ML00006572,,7,[7*]=NOCCSc1ccccc1,*=NOCCSc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:43.581677
6667,validation_extract,ML00006572_frag_6,ML00006572,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.581907
6668,validation_extract,ML00006572_frag_7,ML00006572,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.582126
6669,validation_extract,ML00006572_frag_8,ML00006572,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.582336
6670,validation_extract,ML00006572_frag_9,ML00006572,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.582707
6671,validation_extract,ML00006572_frag_10,ML00006572,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.582924
6672,validation_extract,ML00006572_frag_11,ML00006572,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:43.583311
6673,validation_extract,ML00006572_frag_12,ML00006572,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.583528
6674,validation_extract,ML00003294_frag_0,ML00003294,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.643410
6675,validation_extract,ML00003294_frag_1,ML00003294,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.643632
6676,validation_extract,ML00003294_frag_2,ML00003294,,4,[4*]OC(=O)NCCCSc1ncnc2[nH]ncc12,*OC(=O)NCCCSc1ncnc2[nH]ncc12,True,1,True,SINGLE,2026-03-19 06:55:43.644049
6677,validation_extract,ML00003294_frag_3,ML00003294,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.644259
6678,validation_extract,ML00003294_frag_4,ML00003294,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.644460
6679,validation_extract,ML00003294_frag_5,ML00003294,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.644656
6680,validation_extract,ML00003294_frag_6,ML00003294,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.644863
6681,validation_extract,ML00003294_frag_7,ML00003294,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.645074
6682,validation_extract,ML00003294_frag_8,ML00003294,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.645424
6683,validation_extract,ML00003294_frag_9,ML00003294,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.645628
6684,validation_extract,ML00003294_frag_10,ML00003294,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.645826
6685,validation_extract,ML00003294_frag_11,ML00003294,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.646017
6686,validation_extract,ML00002781_frag_0,ML00002781,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.704468
6687,validation_extract,ML00002781_frag_1,ML00002781,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.704684
6688,validation_extract,ML00002781_frag_2,ML00002781,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.704886
6689,validation_extract,ML00002781_frag_3,ML00002781,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.705085
6690,validation_extract,ML00002781_frag_4,ML00002781,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.705282
6691,validation_extract,ML00002781_frag_5,ML00002781,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.705481
6692,validation_extract,ML00002781_frag_6,ML00002781,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.705676
6693,validation_extract,ML00002781_frag_7,ML00002781,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.705871
6694,validation_extract,ML00002781_frag_8,ML00002781,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.706083
6695,validation_extract,ML00002781_frag_9,ML00002781,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.706530
6696,validation_extract,ML00002781_frag_10,ML00002781,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.706734
6697,validation_extract,ML00002781_frag_11,ML00002781,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:43.707045
6698,validation_extract,ML00002781_frag_12,ML00002781,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.707247
6699,validation_extract,ML00004785_frag_0,ML00004785,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.769167
6700,validation_extract,ML00004785_frag_1,ML00004785,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.769436
6701,validation_extract,ML00004785_frag_2,ML00004785,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.769694
6702,validation_extract,ML00004785_frag_3,ML00004785,,7,[7*]=NOCC#Cc1ccc(NC(=O)Cc2ccccn2)nc1,*=NOCC#Cc1ccc(NC(=O)Cc2ccccn2)nc1,True,1,True,DOUBLE,2026-03-19 06:55:43.770203
6703,validation_extract,ML00004785_frag_4,ML00004785,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.770454
6704,validation_extract,ML00004785_frag_5,ML00004785,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.770693
6705,validation_extract,ML00004785_frag_6,ML00004785,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.770946
6706,validation_extract,ML00004785_frag_7,ML00004785,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.771339
6707,validation_extract,ML00004785_frag_8,ML00004785,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.771589
6708,validation_extract,ML00004785_frag_9,ML00004785,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:43.771941
6709,validation_extract,ML00004785_frag_10,ML00004785,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.772186
6710,validation_extract,ML00008320_frag_0,ML00008320,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.830360
6711,validation_extract,ML00008320_frag_1,ML00008320,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.830552
6712,validation_extract,ML00002436_frag_0,ML00002436,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.857442
6713,validation_extract,ML00002436_frag_1,ML00002436,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.857702
6714,validation_extract,ML00002436_frag_2,ML00002436,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.857938
6715,validation_extract,ML00002436_frag_3,ML00002436,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.858143
6716,validation_extract,ML00002436_frag_4,ML00002436,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.858344
6717,validation_extract,ML00002436_frag_5,ML00002436,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.858544
6718,validation_extract,ML00002436_frag_6,ML00002436,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.858752
6719,validation_extract,ML00002436_frag_7,ML00002436,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.859112
6720,validation_extract,ML00002436_frag_8,ML00002436,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.859314
6721,validation_extract,ML00002436_frag_9,ML00002436,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.859507
6722,validation_extract,ML00000015_frag_0,ML00000015,CHEMBL1097700,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.909874
6723,validation_extract,ML00000015_frag_1,ML00000015,CHEMBL1097700,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.910051
6724,validation_extract,ML00000015_frag_2,ML00000015,CHEMBL1097700,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.910216
6725,validation_extract,ML00000015_frag_3,ML00000015,CHEMBL1097700,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.910375
6726,validation_extract,ML00000015_frag_4,ML00000015,CHEMBL1097700,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:43.910646
6727,validation_extract,ML00002631_frag_0,ML00002631,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:43.945208
6728,validation_extract,ML00002631_frag_1,ML00002631,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.945467
6729,validation_extract,ML00002631_frag_2,ML00002631,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.945711
6730,validation_extract,ML00002631_frag_3,ML00002631,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.945915
6731,validation_extract,ML00002631_frag_4,ML00002631,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.946115
6732,validation_extract,ML00002631_frag_5,ML00002631,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.946315
6733,validation_extract,ML00002631_frag_6,ML00002631,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:43.946523
6734,validation_extract,ML00002631_frag_7,ML00002631,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:43.946881
6735,validation_extract,ML00002631_frag_8,ML00002631,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.947085
6736,validation_extract,ML00002631_frag_9,ML00002631,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:43.947282
6737,validation_extract,ML00002631_frag_10,ML00002631,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:43.947481
6738,validation_extract,ML00004137_frag_0,ML00004137,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.001851
6739,validation_extract,ML00004137_frag_1,ML00004137,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.002088
6740,validation_extract,ML00004137_frag_2,ML00004137,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.002312
6741,validation_extract,ML00004137_frag_3,ML00004137,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.002522
6742,validation_extract,ML00004137_frag_4,ML00004137,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.002725
6743,validation_extract,ML00004137_frag_5,ML00004137,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.002929
6744,validation_extract,ML00004137_frag_6,ML00004137,,10,[10*]OCC#Cc1cc(-c2cnc(N)nc2)no1,*OCC#Cc1cc(-c2cnc(N)nc2)no1,True,1,True,SINGLE,2026-03-19 06:55:44.003333
6745,validation_extract,ML00004137_frag_7,ML00004137,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.003699
6746,validation_extract,ML00004137_frag_8,ML00004137,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.003912
6747,validation_extract,ML00004137_frag_9,ML00004137,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.004119
6748,validation_extract,ML00004137_frag_10,ML00004137,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.004322
6749,validation_extract,ML00004137_frag_11,ML00004137,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:44.004520
6750,validation_extract,ML00002908_frag_0,ML00002908,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.062930
6751,validation_extract,ML00002908_frag_1,ML00002908,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.063180
6752,validation_extract,ML00002908_frag_2,ML00002908,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.063416
6753,validation_extract,ML00002908_frag_3,ML00002908,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.063642
6754,validation_extract,ML00002908_frag_4,ML00002908,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.063871
6755,validation_extract,ML00002908_frag_5,ML00002908,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.064086
6756,validation_extract,ML00002908_frag_6,ML00002908,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.064308
6757,validation_extract,ML00002908_frag_7,ML00002908,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.064523
6758,validation_extract,ML00002908_frag_8,ML00002908,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.064731
6759,validation_extract,ML00002908_frag_9,ML00002908,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)CCCNCc2nccs2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)CCCNCc2nccs2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.065235
6760,validation_extract,ML00002908_frag_10,ML00002908,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.065457
6761,validation_extract,ML00002908_frag_11,ML00002908,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.065822
6762,validation_extract,ML00002908_frag_12,ML00002908,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.066039
6763,validation_extract,ML00001893_frag_0,ML00001893,CHEMBL1098879,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.125858
6764,validation_extract,ML00001893_frag_1,ML00001893,CHEMBL1098879,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.126029
6765,validation_extract,ML00001893_frag_2,ML00001893,CHEMBL1098879,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.126191
6766,validation_extract,ML00001893_frag_3,ML00001893,CHEMBL1098879,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.126345
6767,validation_extract,ML00001893_frag_4,ML00001893,CHEMBL1098879,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.126496
6768,validation_extract,ML00003699_frag_0,ML00003699,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.161915
6769,validation_extract,ML00003699_frag_1,ML00003699,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.162139
6770,validation_extract,ML00003699_frag_2,ML00003699,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.162347
6771,validation_extract,ML00003699_frag_3,ML00003699,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.162559
6772,validation_extract,ML00003699_frag_4,ML00003699,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.162759
6773,validation_extract,ML00003699_frag_5,ML00003699,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.162958
6774,validation_extract,ML00003699_frag_6,ML00003699,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.163155
6775,validation_extract,ML00003699_frag_7,ML00003699,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.163351
6776,validation_extract,ML00003699_frag_8,ML00003699,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:44.163560
6777,validation_extract,ML00003699_frag_9,ML00003699,,11,[11*]O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.163916
6778,validation_extract,ML00003699_frag_10,ML00003699,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.164121
6779,validation_extract,ML00003699_frag_11,ML00003699,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.164473
6780,validation_extract,ML00003699_frag_12,ML00003699,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.164674
6781,validation_extract,ML00004886_frag_0,ML00004886,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.227537
6782,validation_extract,ML00004886_frag_1,ML00004886,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.227787
6783,validation_extract,ML00004886_frag_2,ML00004886,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.228021
6784,validation_extract,ML00004886_frag_3,ML00004886,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.228253
6785,validation_extract,ML00004886_frag_4,ML00004886,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.228481
6786,validation_extract,ML00004886_frag_5,ML00004886,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.228711
6787,validation_extract,ML00004886_frag_6,ML00004886,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.228936
6788,validation_extract,ML00004886_frag_7,ML00004886,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.229163
6789,validation_extract,ML00004886_frag_8,ML00004886,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:44.229401
6790,validation_extract,ML00004886_frag_9,ML00004886,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.229787
6791,validation_extract,ML00004886_frag_10,ML00004886,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.230021
6792,validation_extract,ML00004886_frag_11,ML00004886,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc2ccc(F)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc2ccc(F)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.230605
6793,validation_extract,ML00004886_frag_12,ML00004886,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.230843
6794,validation_extract,ML00004569_frag_0,ML00004569,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.293325
6795,validation_extract,ML00004569_frag_1,ML00004569,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.293597
6796,validation_extract,ML00004569_frag_2,ML00004569,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.293852
6797,validation_extract,ML00004569_frag_3,ML00004569,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.294097
6798,validation_extract,ML00004569_frag_4,ML00004569,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.294338
6799,validation_extract,ML00004569_frag_5,ML00004569,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.294580
6800,validation_extract,ML00004569_frag_6,ML00004569,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.294819
6801,validation_extract,ML00004569_frag_7,ML00004569,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.295059
6802,validation_extract,ML00004569_frag_8,ML00004569,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:44.295313
6803,validation_extract,ML00004569_frag_9,ML00004569,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:55:44.295922
6804,validation_extract,ML00004569_frag_10,ML00004569,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.296176
6805,validation_extract,ML00004569_frag_11,ML00004569,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)C)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.296572
6806,validation_extract,ML00004569_frag_12,ML00004569,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.296819
6807,validation_extract,ML00003480_frag_0,ML00003480,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.358333
6808,validation_extract,ML00003480_frag_1,ML00003480,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.358572
6809,validation_extract,ML00003480_frag_2,ML00003480,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.358817
6810,validation_extract,ML00003480_frag_3,ML00003480,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.359014
6811,validation_extract,ML00003480_frag_4,ML00003480,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.359211
6812,validation_extract,ML00003480_frag_5,ML00003480,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.359410
6813,validation_extract,ML00003480_frag_6,ML00003480,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:44.359619
6814,validation_extract,ML00003480_frag_7,ML00003480,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.359976
6815,validation_extract,ML00003480_frag_8,ML00003480,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.360177
6816,validation_extract,ML00003480_frag_9,ML00003480,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.360379
6817,validation_extract,ML00001221_frag_0,ML00001221,CHEMBL1774287,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.411714
6818,validation_extract,ML00001221_frag_1,ML00001221,CHEMBL1774287,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.411932
6819,validation_extract,ML00001221_frag_2,ML00001221,CHEMBL1774287,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.412135
6820,validation_extract,ML00001221_frag_3,ML00001221,CHEMBL1774287,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.412334
6821,validation_extract,ML00001221_frag_4,ML00001221,CHEMBL1774287,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.412540
6822,validation_extract,ML00001221_frag_5,ML00001221,CHEMBL1774287,7,[7*]=NOCCC,*=NOCCC,True,1,True,DOUBLE,2026-03-19 06:55:44.412794
6823,validation_extract,ML00001221_frag_6,ML00001221,CHEMBL1774287,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.412992
6824,validation_extract,ML00001221_frag_7,ML00001221,CHEMBL1774287,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.413188
6825,validation_extract,ML00001221_frag_8,ML00001221,CHEMBL1774287,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.413380
6826,validation_extract,ML00001221_frag_9,ML00001221,CHEMBL1774287,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.413736
6827,validation_extract,ML00001221_frag_10,ML00001221,CHEMBL1774287,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.413940
6828,validation_extract,ML00001221_frag_11,ML00001221,CHEMBL1774287,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.414282
6829,validation_extract,ML00001221_frag_12,ML00001221,CHEMBL1774287,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.414482
6830,validation_extract,ML00001588_frag_0,ML00001588,CHEMBL1269444,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.476220
6831,validation_extract,ML00001588_frag_1,ML00001588,CHEMBL1269444,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.476455
6832,validation_extract,ML00001588_frag_2,ML00001588,CHEMBL1269444,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.476664
6833,validation_extract,ML00001588_frag_3,ML00001588,CHEMBL1269444,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.476870
6834,validation_extract,ML00001588_frag_4,ML00001588,CHEMBL1269444,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.477084
6835,validation_extract,ML00001588_frag_5,ML00001588,CHEMBL1269444,7,[7*]OCCNS(C)(=O)=O,*OCCNS(C)(=O)=O,True,1,True,SINGLE,2026-03-19 06:55:44.477370
6836,validation_extract,ML00001588_frag_6,ML00001588,CHEMBL1269444,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.477585
6837,validation_extract,ML00001588_frag_7,ML00001588,CHEMBL1269444,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.477802
6838,validation_extract,ML00001588_frag_8,ML00001588,CHEMBL1269444,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.478014
6839,validation_extract,ML00001588_frag_9,ML00001588,CHEMBL1269444,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.478446
6840,validation_extract,ML00001588_frag_10,ML00001588,CHEMBL1269444,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.478658
6841,validation_extract,ML00001588_frag_11,ML00001588,CHEMBL1269444,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.479008
6842,validation_extract,ML00001588_frag_12,ML00001588,CHEMBL1269444,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.479223
6843,validation_extract,ML00001320_frag_0,ML00001320,CHEMBL1256557,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.541727
6844,validation_extract,ML00001320_frag_1,ML00001320,CHEMBL1256557,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.541943
6845,validation_extract,ML00001320_frag_2,ML00001320,CHEMBL1256557,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.542147
6846,validation_extract,ML00001320_frag_3,ML00001320,CHEMBL1256557,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.542345
6847,validation_extract,ML00001320_frag_4,ML00001320,CHEMBL1256557,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.542538
6848,validation_extract,ML00001320_frag_5,ML00001320,CHEMBL1256557,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.542732
6849,validation_extract,ML00001320_frag_6,ML00001320,CHEMBL1256557,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.542924
6850,validation_extract,ML00001320_frag_7,ML00001320,CHEMBL1256557,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.543118
6851,validation_extract,ML00001320_frag_8,ML00001320,CHEMBL1256557,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.543500
6852,validation_extract,ML00001320_frag_9,ML00001320,CHEMBL1256557,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.543702
6853,validation_extract,ML00001320_frag_10,ML00001320,CHEMBL1256557,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.544049
6854,validation_extract,ML00001320_frag_11,ML00001320,CHEMBL1256557,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.544246
6855,validation_extract,ML00003402_frag_0,ML00003402,,3,[3*]c1ccoc1,*c1ccoc1,True,1,True,SINGLE,2026-03-19 06:55:44.610305
6856,validation_extract,ML00003402_frag_1,ML00003402,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.610527
6857,validation_extract,ML00003402_frag_2,ML00003402,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.610730
6858,validation_extract,ML00003402_frag_3,ML00003402,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.610929
6859,validation_extract,ML00003402_frag_4,ML00003402,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.611135
6860,validation_extract,ML00003402_frag_5,ML00003402,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.611327
6861,validation_extract,ML00003402_frag_6,ML00003402,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.611522
6862,validation_extract,ML00003402_frag_7,ML00003402,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.611714
6863,validation_extract,ML00003402_frag_8,ML00003402,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.612066
6864,validation_extract,ML00003402_frag_9,ML00003402,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.612266
6865,validation_extract,ML00003402_frag_10,ML00003402,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.612618
6866,validation_extract,ML00003402_frag_11,ML00003402,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.612818
6867,validation_extract,ML00000639_frag_0,ML00000639,CHEMBL3827270,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.668951
6868,validation_extract,ML00000639_frag_1,ML00000639,CHEMBL3827270,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.669121
6869,validation_extract,ML00005723_frag_0,ML00005723,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.695543
6870,validation_extract,ML00005723_frag_1,ML00005723,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.695789
6871,validation_extract,ML00005723_frag_2,ML00005723,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.696026
6872,validation_extract,ML00005723_frag_3,ML00005723,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:55:44.696378
6873,validation_extract,ML00005723_frag_4,ML00005723,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.696598
6874,validation_extract,ML00005723_frag_5,ML00005723,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.696812
6875,validation_extract,ML00005723_frag_6,ML00005723,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:44.697041
6876,validation_extract,ML00005723_frag_7,ML00005723,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.697412
6877,validation_extract,ML00005723_frag_8,ML00005723,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.697639
6878,validation_extract,ML00005723_frag_9,ML00005723,,13,[13*]OC/C=C/c1cccnc1,*OC/C=C/c1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:44.697989
6879,validation_extract,ML00005723_frag_10,ML00005723,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.698206
6880,validation_extract,ML00008777_frag_0,ML00008777,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.752163
6881,validation_extract,ML00004538_frag_0,ML00004538,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.776668
6882,validation_extract,ML00004538_frag_1,ML00004538,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.776941
6883,validation_extract,ML00004538_frag_2,ML00004538,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.777207
6884,validation_extract,ML00004538_frag_3,ML00004538,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.777455
6885,validation_extract,ML00004538_frag_4,ML00004538,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.777707
6886,validation_extract,ML00004538_frag_5,ML00004538,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:44.778186
6887,validation_extract,ML00004538_frag_6,ML00004538,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.778482
6888,validation_extract,ML00004538_frag_7,ML00004538,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.778743
6889,validation_extract,ML00004538_frag_8,ML00004538,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.778984
6890,validation_extract,ML00004538_frag_9,ML00004538,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.779383
6891,validation_extract,ML00004538_frag_10,ML00004538,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.779613
6892,validation_extract,ML00004538_frag_11,ML00004538,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCc2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.780122
6893,validation_extract,ML00004538_frag_12,ML00004538,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.780373
6894,validation_extract,ML00009001_frag_0,ML00009001,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.843441
6895,validation_extract,ML00009001_frag_1,ML00009001,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.843667
6896,validation_extract,ML00009001_frag_2,ML00009001,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.843882
6897,validation_extract,ML00009001_frag_3,ML00009001,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.844074
6898,validation_extract,ML00009001_frag_4,ML00009001,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.844274
6899,validation_extract,ML00009001_frag_5,ML00009001,,8,[8*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:55:44.844531
6900,validation_extract,ML00009001_frag_6,ML00009001,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.844779
6901,validation_extract,ML00009001_frag_7,ML00009001,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.845180
6902,validation_extract,ML00009001_frag_8,ML00009001,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.845384
6903,validation_extract,ML00009001_frag_9,ML00009001,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:44.845715
6904,validation_extract,ML00009001_frag_10,ML00009001,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.845911
6905,validation_extract,ML00003119_frag_0,ML00003119,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.908783
6906,validation_extract,ML00003119_frag_1,ML00003119,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.909052
6907,validation_extract,ML00003119_frag_2,ML00003119,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.909314
6908,validation_extract,ML00003119_frag_3,ML00003119,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.909534
6909,validation_extract,ML00003119_frag_4,ML00003119,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.909747
6910,validation_extract,ML00003119_frag_5,ML00003119,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.909967
6911,validation_extract,ML00003119_frag_6,ML00003119,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.910175
6912,validation_extract,ML00003119_frag_7,ML00003119,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.910556
6913,validation_extract,ML00003119_frag_8,ML00003119,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.910771
6914,validation_extract,ML00003119_frag_9,ML00003119,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.910997
6915,validation_extract,ML00003119_frag_10,ML00003119,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.911273
6916,validation_extract,ML00010778_frag_0,ML00010778,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:44.965305
6917,validation_extract,ML00010778_frag_1,ML00010778,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.965503
6918,validation_extract,ML00010778_frag_2,ML00010778,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.965683
6919,validation_extract,ML00010778_frag_3,ML00010778,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:44.965859
6920,validation_extract,ML00010778_frag_4,ML00010778,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.966035
6921,validation_extract,ML00010778_frag_5,ML00010778,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.966208
6922,validation_extract,ML00010778_frag_6,ML00010778,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.966377
6923,validation_extract,ML00010778_frag_7,ML00010778,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.966546
6924,validation_extract,ML00010778_frag_8,ML00010778,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:44.966726
6925,validation_extract,ML00010778_frag_9,ML00010778,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:44.967053
6926,validation_extract,ML00010778_frag_10,ML00010778,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.967231
6927,validation_extract,ML00010778_frag_11,ML00010778,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:44.967401
6928,validation_extract,ML00010778_frag_12,ML00010778,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:44.967568
6929,validation_extract,ML00008897_frag_0,ML00008897,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.029256
6930,validation_extract,ML00008897_frag_1,ML00008897,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.029472
6931,validation_extract,ML00008897_frag_2,ML00008897,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.029661
6932,validation_extract,ML00008897_frag_3,ML00008897,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.029848
6933,validation_extract,ML00008897_frag_4,ML00008897,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.030038
6934,validation_extract,ML00008897_frag_5,ML00008897,,7,[7*]=NOC[C@@H](N)C(=O)OC,*=NOC[C@@H](N)C(=O)OC,True,1,True,DOUBLE,2026-03-19 06:55:45.030323
6935,validation_extract,ML00008897_frag_6,ML00008897,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.030513
6936,validation_extract,ML00008897_frag_7,ML00008897,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.030697
6937,validation_extract,ML00008897_frag_8,ML00008897,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:45.030889
6938,validation_extract,ML00008897_frag_9,ML00008897,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.031230
6939,validation_extract,ML00008897_frag_10,ML00008897,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.031421
6940,validation_extract,ML00008897_frag_11,ML00008897,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.031604
6941,validation_extract,ML00008897_frag_12,ML00008897,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.031782
6942,validation_extract,ML00004493_frag_0,ML00004493,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.101006
6943,validation_extract,ML00004493_frag_1,ML00004493,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.101262
6944,validation_extract,ML00004493_frag_2,ML00004493,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.101502
6945,validation_extract,ML00004493_frag_3,ML00004493,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.101742
6946,validation_extract,ML00004493_frag_4,ML00004493,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.101974
6947,validation_extract,ML00004493_frag_5,ML00004493,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:45.102345
6948,validation_extract,ML00004493_frag_6,ML00004493,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.102583
6949,validation_extract,ML00004493_frag_7,ML00004493,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.102815
6950,validation_extract,ML00004493_frag_8,ML00004493,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.103046
6951,validation_extract,ML00004493_frag_9,ML00004493,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN1CCCC1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN1CCCC1,True,1,True,SINGLE,2026-03-19 06:55:45.103521
6952,validation_extract,ML00004493_frag_10,ML00004493,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.103762
6953,validation_extract,ML00004493_frag_11,ML00004493,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.104165
6954,validation_extract,ML00004493_frag_12,ML00004493,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.104402
6955,validation_extract,ML00000696_frag_0,ML00000696,CHEMBL1610778,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.171431
6956,validation_extract,ML00000696_frag_1,ML00000696,CHEMBL1610778,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.171665
6957,validation_extract,ML00000696_frag_2,ML00000696,CHEMBL1610778,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:45.171920
6958,validation_extract,ML00000696_frag_3,ML00000696,CHEMBL1610778,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.172131
6959,validation_extract,ML00000696_frag_4,ML00000696,CHEMBL1610778,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.172338
6960,validation_extract,ML00000696_frag_5,ML00000696,CHEMBL1610778,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.172557
6961,validation_extract,ML00000696_frag_6,ML00000696,CHEMBL1610778,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1OC(C)=O,*OC1OC(C)CC(N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:45.172945
6962,validation_extract,ML00000696_frag_7,ML00000696,CHEMBL1610778,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.173156
6963,validation_extract,ML00000696_frag_8,ML00000696,CHEMBL1610778,13,[13*]O[C@@H]1CC(OC)[C@@H](OC(C)=O)C(C)O1,*O[C@@H]1CC(OC)[C@@H](OC(C)=O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.173530
6964,validation_extract,ML00000696_frag_9,ML00000696,CHEMBL1610778,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.173741
6965,validation_extract,ML00007968_frag_0,ML00007968,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.232053
6966,validation_extract,ML00007968_frag_1,ML00007968,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.232221
6967,validation_extract,ML00007968_frag_2,ML00007968,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.232373
6968,validation_extract,ML00007764_frag_0,ML00007764,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.260138
6969,validation_extract,ML00007764_frag_1,ML00007764,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.260313
6970,validation_extract,ML00007764_frag_2,ML00007764,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.260470
6971,validation_extract,ML00007764_frag_3,ML00007764,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.260624
6972,validation_extract,ML00007392_frag_0,ML00007392,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.291319
6973,validation_extract,ML00007392_frag_1,ML00007392,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.291506
6974,validation_extract,ML00006569_frag_0,ML00006569,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.325442
6975,validation_extract,ML00006569_frag_1,ML00006569,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.325680
6976,validation_extract,ML00006569_frag_2,ML00006569,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.325901
6977,validation_extract,ML00006569_frag_3,ML00006569,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.326115
6978,validation_extract,ML00006569_frag_4,ML00006569,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.326329
6979,validation_extract,ML00006569_frag_5,ML00006569,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.326549
6980,validation_extract,ML00006569_frag_6,ML00006569,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.326760
6981,validation_extract,ML00006569_frag_7,ML00006569,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.326973
6982,validation_extract,ML00006569_frag_8,ML00006569,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:45.327197
6983,validation_extract,ML00006569_frag_9,ML00006569,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.327572
6984,validation_extract,ML00006569_frag_10,ML00006569,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.327793
6985,validation_extract,ML00006569_frag_11,ML00006569,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.328308
6986,validation_extract,ML00006569_frag_12,ML00006569,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.328533
6987,validation_extract,ML00001313_frag_0,ML00001313,CHEMBL1778051,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.392818
6988,validation_extract,ML00001313_frag_1,ML00001313,CHEMBL1778051,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.393053
6989,validation_extract,ML00001313_frag_2,ML00001313,CHEMBL1778051,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.393266
6990,validation_extract,ML00001313_frag_3,ML00001313,CHEMBL1778051,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.393476
6991,validation_extract,ML00001313_frag_4,ML00001313,CHEMBL1778051,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.393681
6992,validation_extract,ML00001313_frag_5,ML00001313,CHEMBL1778051,7,[7*]OCC(N)=O,*OCC(N)=O,True,1,True,SINGLE,2026-03-19 06:55:45.393944
6993,validation_extract,ML00001313_frag_6,ML00001313,CHEMBL1778051,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.394152
6994,validation_extract,ML00001313_frag_7,ML00001313,CHEMBL1778051,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.394357
6995,validation_extract,ML00001313_frag_8,ML00001313,CHEMBL1778051,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.394558
6996,validation_extract,ML00001313_frag_9,ML00001313,CHEMBL1778051,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.394957
6997,validation_extract,ML00001313_frag_10,ML00001313,CHEMBL1778051,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.395168
6998,validation_extract,ML00001313_frag_11,ML00001313,CHEMBL1778051,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.395519
6999,validation_extract,ML00001313_frag_12,ML00001313,CHEMBL1778051,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.395727
7000,validation_extract,ML00010269_frag_0,ML00010269,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.457698
7001,validation_extract,ML00010269_frag_1,ML00010269,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.457888
7002,validation_extract,ML00010269_frag_2,ML00010269,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.458063
7003,validation_extract,ML00010269_frag_3,ML00010269,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.458232
7004,validation_extract,ML00010269_frag_4,ML00010269,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.458399
7005,validation_extract,ML00010269_frag_5,ML00010269,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.458566
7006,validation_extract,ML00010269_frag_6,ML00010269,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.458730
7007,validation_extract,ML00010269_frag_7,ML00010269,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.458895
7008,validation_extract,ML00010269_frag_8,ML00010269,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.459054
7009,validation_extract,ML00010269_frag_9,ML00010269,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.459217
7010,validation_extract,ML00010269_frag_10,ML00010269,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.459377
7011,validation_extract,ML00010269_frag_11,ML00010269,,13,[13*]O[C@@H]1C[C@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.459690
7012,validation_extract,ML00010269_frag_12,ML00010269,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.459860
7013,validation_extract,ML00009000_frag_0,ML00009000,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.525966
7014,validation_extract,ML00009000_frag_1,ML00009000,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.526186
7015,validation_extract,ML00009000_frag_2,ML00009000,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.526392
7016,validation_extract,ML00009000_frag_3,ML00009000,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.526586
7017,validation_extract,ML00009000_frag_4,ML00009000,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.526782
7018,validation_extract,ML00009000_frag_5,ML00009000,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.526980
7019,validation_extract,ML00009000_frag_6,ML00009000,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.527185
7020,validation_extract,ML00009000_frag_7,ML00009000,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.527568
7021,validation_extract,ML00009000_frag_8,ML00009000,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.527787
7022,validation_extract,ML00009000_frag_9,ML00009000,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.528153
7023,validation_extract,ML00009000_frag_10,ML00009000,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.528364
7024,validation_extract,ML00003502_frag_0,ML00003502,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.585883
7025,validation_extract,ML00003502_frag_1,ML00003502,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.586099
7026,validation_extract,ML00003502_frag_2,ML00003502,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.586307
7027,validation_extract,ML00003502_frag_3,ML00003502,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.586508
7028,validation_extract,ML00003502_frag_4,ML00003502,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.586705
7029,validation_extract,ML00003502_frag_5,ML00003502,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.586904
7030,validation_extract,ML00003502_frag_6,ML00003502,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.587097
7031,validation_extract,ML00003502_frag_7,ML00003502,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.587291
7032,validation_extract,ML00003502_frag_8,ML00003502,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:45.587498
7033,validation_extract,ML00003502_frag_9,ML00003502,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.587867
7034,validation_extract,ML00003502_frag_10,ML00003502,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.588074
7035,validation_extract,ML00003502_frag_11,ML00003502,,13,[13*]OC(=O)Cc1cccc(OC)c1,*OC(=O)Cc1cccc(OC)c1,True,1,True,SINGLE,2026-03-19 06:55:45.588423
7036,validation_extract,ML00003502_frag_12,ML00003502,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.588629
7037,validation_extract,ML00005660_frag_0,ML00005660,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.652181
7038,validation_extract,ML00005660_frag_1,ML00005660,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.652445
7039,validation_extract,ML00005660_frag_2,ML00005660,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.652683
7040,validation_extract,ML00005660_frag_3,ML00005660,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.652905
7041,validation_extract,ML00005660_frag_4,ML00005660,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.653119
7042,validation_extract,ML00005660_frag_5,ML00005660,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.653440
7043,validation_extract,ML00005660_frag_6,ML00005660,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.653879
7044,validation_extract,ML00005660_frag_7,ML00005660,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.654126
7045,validation_extract,ML00005660_frag_8,ML00005660,,10,[10*]OC/C=C/c1ccccc1,*OC/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:45.654501
7046,validation_extract,ML00005660_frag_9,ML00005660,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.654858
7047,validation_extract,ML00005660_frag_10,ML00005660,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.655064
7048,validation_extract,ML00005660_frag_11,ML00005660,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.655438
7049,validation_extract,ML00005660_frag_12,ML00005660,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.655660
7050,validation_extract,ML00002587_frag_0,ML00002587,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.719467
7051,validation_extract,ML00002587_frag_1,ML00002587,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.719690
7052,validation_extract,ML00002587_frag_2,ML00002587,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.719901
7053,validation_extract,ML00002587_frag_3,ML00002587,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.720105
7054,validation_extract,ML00002587_frag_4,ML00002587,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.720305
7055,validation_extract,ML00002587_frag_5,ML00002587,,7,[7*]NCCCC,*NCCCC,True,1,True,SINGLE,2026-03-19 06:55:45.720557
7056,validation_extract,ML00002587_frag_6,ML00002587,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.720760
7057,validation_extract,ML00002587_frag_7,ML00002587,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.720966
7058,validation_extract,ML00002587_frag_8,ML00002587,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.721163
7059,validation_extract,ML00002587_frag_9,ML00002587,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:45.721511
7060,validation_extract,ML00002587_frag_10,ML00002587,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.721720
7061,validation_extract,ML00002587_frag_11,ML00002587,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.722045
7062,validation_extract,ML00002587_frag_12,ML00002587,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.722246
7063,validation_extract,ML00007409_frag_0,ML00007409,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.783672
7064,validation_extract,ML00007409_frag_1,ML00007409,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.783861
7065,validation_extract,ML00003672_frag_0,ML00003672,,3,[3*]C1CC1,*C1CC1,True,1,True,SINGLE,2026-03-19 06:55:45.810662
7066,validation_extract,ML00003672_frag_1,ML00003672,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.810878
7067,validation_extract,ML00003672_frag_2,ML00003672,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.811085
7068,validation_extract,ML00003672_frag_3,ML00003672,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.811353
7069,validation_extract,ML00003672_frag_4,ML00003672,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.811599
7070,validation_extract,ML00003672_frag_5,ML00003672,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.811817
7071,validation_extract,ML00003672_frag_6,ML00003672,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.812026
7072,validation_extract,ML00003672_frag_7,ML00003672,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.812402
7073,validation_extract,ML00003672_frag_8,ML00003672,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.812586
7074,validation_extract,ML00003672_frag_9,ML00003672,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.812912
7075,validation_extract,ML00003672_frag_10,ML00003672,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.813108
7076,validation_extract,ML00009530_frag_0,ML00009530,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.872467
7077,validation_extract,ML00009530_frag_1,ML00009530,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.872682
7078,validation_extract,ML00009530_frag_2,ML00009530,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.872879
7079,validation_extract,ML00009530_frag_3,ML00009530,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:45.873074
7080,validation_extract,ML00009530_frag_4,ML00009530,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.873269
7081,validation_extract,ML00009530_frag_5,ML00009530,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.873466
7082,validation_extract,ML00009530_frag_6,ML00009530,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.873654
7083,validation_extract,ML00009530_frag_7,ML00009530,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.873843
7084,validation_extract,ML00009530_frag_8,ML00009530,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:45.874044
7085,validation_extract,ML00009530_frag_9,ML00009530,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H]2NC(=O)O[C@@H]12,*O[C@@H]1O[C@H](C)C[C@@H]2NC(=O)O[C@@H]12,True,1,True,SINGLE,2026-03-19 06:55:45.874413
7086,validation_extract,ML00009530_frag_10,ML00009530,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.874610
7087,validation_extract,ML00009530_frag_11,ML00009530,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:45.874951
7088,validation_extract,ML00009530_frag_12,ML00009530,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.875147
7089,validation_extract,ML00005728_frag_0,ML00005728,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:45.938992
7090,validation_extract,ML00005728_frag_1,ML00005728,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.939243
7091,validation_extract,ML00005728_frag_2,ML00005728,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.939491
7092,validation_extract,ML00005728_frag_3,ML00005728,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:45.939709
7093,validation_extract,ML00005728_frag_4,ML00005728,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.939935
7094,validation_extract,ML00005728_frag_5,ML00005728,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.940147
7095,validation_extract,ML00005728_frag_6,ML00005728,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:45.940635
7096,validation_extract,ML00005728_frag_7,ML00005728,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:45.941025
7097,validation_extract,ML00005728_frag_8,ML00005728,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.941248
7098,validation_extract,ML00005728_frag_9,ML00005728,,13,[13*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:55:45.941512
7099,validation_extract,ML00005728_frag_10,ML00005728,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:45.941729
7100,validation_extract,ML00002155_frag_0,ML00002155,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.000783
7101,validation_extract,ML00002155_frag_1,ML00002155,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.001033
7102,validation_extract,ML00002155_frag_2,ML00002155,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.001255
7103,validation_extract,ML00002155_frag_3,ML00002155,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.001460
7104,validation_extract,ML00002155_frag_4,ML00002155,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.001660
7105,validation_extract,ML00002155_frag_5,ML00002155,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.001858
7106,validation_extract,ML00002155_frag_6,ML00002155,,10,[10*]OCC#CCC1CC(c2ccccc2)=NO1,*OCC#CCC1CC(c2ccccc2)=NO1,True,1,True,SINGLE,2026-03-19 06:55:46.002266
7107,validation_extract,ML00002155_frag_7,ML00002155,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.002610
7108,validation_extract,ML00002155_frag_8,ML00002155,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.002814
7109,validation_extract,ML00002155_frag_9,ML00002155,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.003019
7110,validation_extract,ML00002155_frag_10,ML00002155,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.003224
7111,validation_extract,ML00005859_frag_0,ML00005859,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.061089
7112,validation_extract,ML00005859_frag_1,ML00005859,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.061333
7113,validation_extract,ML00005859_frag_2,ML00005859,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.061559
7114,validation_extract,ML00005859_frag_3,ML00005859,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.061769
7115,validation_extract,ML00005859_frag_4,ML00005859,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.061977
7116,validation_extract,ML00005859_frag_5,ML00005859,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.062186
7117,validation_extract,ML00005859_frag_6,ML00005859,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.062401
7118,validation_extract,ML00005859_frag_7,ML00005859,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.062765
7119,validation_extract,ML00005859_frag_8,ML00005859,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.062978
7120,validation_extract,ML00005859_frag_9,ML00005859,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1cccc(Cl)c1,*OC(=O)N1CC(C)(C)C[C@@H]1c1cccc(Cl)c1,True,1,True,SINGLE,2026-03-19 06:55:46.063422
7121,validation_extract,ML00005859_frag_10,ML00005859,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.063636
7122,validation_extract,ML00004288_frag_0,ML00004288,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.124324
7123,validation_extract,ML00004288_frag_1,ML00004288,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.124575
7124,validation_extract,ML00004288_frag_2,ML00004288,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.124813
7125,validation_extract,ML00004288_frag_3,ML00004288,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.125010
7126,validation_extract,ML00004288_frag_4,ML00004288,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.125212
7127,validation_extract,ML00004288_frag_5,ML00004288,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.125406
7128,validation_extract,ML00004288_frag_6,ML00004288,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.125612
7129,validation_extract,ML00004288_frag_7,ML00004288,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.125965
7130,validation_extract,ML00004288_frag_8,ML00004288,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.126170
7131,validation_extract,ML00004288_frag_9,ML00004288,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.126364
7132,validation_extract,ML00007104_frag_0,ML00007104,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.176367
7133,validation_extract,ML00007104_frag_1,ML00007104,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.176533
7134,validation_extract,ML00007104_frag_2,ML00007104,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:55:46.176693
7135,validation_extract,ML00007104_frag_3,ML00007104,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.176844
7136,validation_extract,ML00007104_frag_4,ML00007104,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.177004
7137,validation_extract,ML00007104_frag_5,ML00007104,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.177153
7138,validation_extract,ML00007104_frag_6,ML00007104,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:46.177310
7139,validation_extract,ML00007104_frag_7,ML00007104,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.177456
7140,validation_extract,ML00007104_frag_8,ML00007104,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.177600
7141,validation_extract,ML00005696_frag_0,ML00005696,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.225435
7142,validation_extract,ML00005696_frag_1,ML00005696,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.225686
7143,validation_extract,ML00005696_frag_2,ML00005696,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.225921
7144,validation_extract,ML00005696_frag_3,ML00005696,,7,[7*]=NOCC#Cc1ccc([N+](=O)[O-])nc1,*=NOCC#Cc1ccc([N+](=O)[O-])nc1,True,1,True,DOUBLE,2026-03-19 06:55:46.226318
7145,validation_extract,ML00005696_frag_4,ML00005696,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.226546
7146,validation_extract,ML00005696_frag_5,ML00005696,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.226772
7147,validation_extract,ML00005696_frag_6,ML00005696,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.227002
7148,validation_extract,ML00005696_frag_7,ML00005696,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.227372
7149,validation_extract,ML00005696_frag_8,ML00005696,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.227598
7150,validation_extract,ML00005696_frag_9,ML00005696,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:46.227933
7151,validation_extract,ML00005696_frag_10,ML00005696,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.228156
7152,validation_extract,ML00001244_frag_0,ML00001244,CHEMBL1256548,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.289416
7153,validation_extract,ML00001244_frag_1,ML00001244,CHEMBL1256548,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.289637
7154,validation_extract,ML00001244_frag_2,ML00001244,CHEMBL1256548,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.289839
7155,validation_extract,ML00001244_frag_3,ML00001244,CHEMBL1256548,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.290038
7156,validation_extract,ML00001244_frag_4,ML00001244,CHEMBL1256548,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.290232
7157,validation_extract,ML00001244_frag_5,ML00001244,CHEMBL1256548,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.290424
7158,validation_extract,ML00001244_frag_6,ML00001244,CHEMBL1256548,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.290615
7159,validation_extract,ML00001244_frag_7,ML00001244,CHEMBL1256548,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.290814
7160,validation_extract,ML00001244_frag_8,ML00001244,CHEMBL1256548,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.291011
7161,validation_extract,ML00001244_frag_9,ML00001244,CHEMBL1256548,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(O)CO)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(O)CO)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.291408
7162,validation_extract,ML00001244_frag_10,ML00001244,CHEMBL1256548,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.291614
7163,validation_extract,ML00001244_frag_11,ML00001244,CHEMBL1256548,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:46.291955
7164,validation_extract,ML00001244_frag_12,ML00001244,CHEMBL1256548,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.292156
7165,validation_extract,ML00000032_frag_0,ML00000032,CHEMBL1668411,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.351113
7166,validation_extract,ML00000032_frag_1,ML00000032,CHEMBL1668411,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.351289
7167,validation_extract,ML00000032_frag_2,ML00000032,CHEMBL1668411,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.351442
7168,validation_extract,ML00000032_frag_3,ML00000032,CHEMBL1668411,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.351592
7169,validation_extract,ML00010512_frag_0,ML00010512,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.381984
7170,validation_extract,ML00010512_frag_1,ML00010512,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.382177
7171,validation_extract,ML00001911_frag_0,ML00001911,CHEMBL132146,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.407756
7172,validation_extract,ML00001911_frag_1,ML00001911,CHEMBL132146,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.407963
7173,validation_extract,ML00001911_frag_2,ML00001911,CHEMBL132146,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.408163
7174,validation_extract,ML00001911_frag_3,ML00001911,CHEMBL132146,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.408346
7175,validation_extract,ML00001911_frag_4,ML00001911,CHEMBL132146,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.408523
7176,validation_extract,ML00001911_frag_5,ML00001911,CHEMBL132146,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:46.408740
7177,validation_extract,ML00001911_frag_6,ML00001911,CHEMBL132146,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.408918
7178,validation_extract,ML00001911_frag_7,ML00001911,CHEMBL132146,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.409257
7179,validation_extract,ML00001911_frag_8,ML00001911,CHEMBL132146,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.409442
7180,validation_extract,ML00001911_frag_9,ML00001911,CHEMBL132146,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.409621
7181,validation_extract,ML00001911_frag_10,ML00001911,CHEMBL132146,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.409795
7182,validation_extract,ML00008487_frag_0,ML00008487,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.461926
7183,validation_extract,ML00008487_frag_1,ML00008487,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.462108
7184,validation_extract,ML00004323_frag_0,ML00004323,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.487558
7185,validation_extract,ML00004323_frag_1,ML00004323,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.487855
7186,validation_extract,ML00004323_frag_2,ML00004323,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.488068
7187,validation_extract,ML00004323_frag_3,ML00004323,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.488272
7188,validation_extract,ML00004323_frag_4,ML00004323,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.488474
7189,validation_extract,ML00004323_frag_5,ML00004323,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.488686
7190,validation_extract,ML00004323_frag_6,ML00004323,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.489041
7191,validation_extract,ML00004323_frag_7,ML00004323,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.489247
7192,validation_extract,ML00004323_frag_8,ML00004323,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.489447
7193,validation_extract,ML00004323_frag_9,ML00004323,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.489642
7194,validation_extract,ML00009217_frag_0,ML00009217,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.540407
7195,validation_extract,ML00009217_frag_1,ML00009217,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.540625
7196,validation_extract,ML00009217_frag_2,ML00009217,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.540832
7197,validation_extract,ML00009217_frag_3,ML00009217,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.541033
7198,validation_extract,ML00009217_frag_4,ML00009217,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.541216
7199,validation_extract,ML00009217_frag_5,ML00009217,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.541409
7200,validation_extract,ML00009217_frag_6,ML00009217,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.541747
7201,validation_extract,ML00009217_frag_7,ML00009217,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.541932
7202,validation_extract,ML00009217_frag_8,ML00009217,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.542115
7203,validation_extract,ML00009217_frag_9,ML00009217,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.542292
7204,validation_extract,ML00008700_frag_0,ML00008700,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:46.590887
7205,validation_extract,ML00008700_frag_1,ML00008700,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.591052
7206,validation_extract,ML00008700_frag_2,ML00008700,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.591202
7207,validation_extract,ML00008700_frag_3,ML00008700,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.591344
7208,validation_extract,ML00004296_frag_0,ML00004296,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.631240
7209,validation_extract,ML00004296_frag_1,ML00004296,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.631458
7210,validation_extract,ML00004296_frag_2,ML00004296,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.631685
7211,validation_extract,ML00004296_frag_3,ML00004296,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.631886
7212,validation_extract,ML00004296_frag_4,ML00004296,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.632083
7213,validation_extract,ML00004296_frag_5,ML00004296,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.632286
7214,validation_extract,ML00004296_frag_6,ML00004296,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.632490
7215,validation_extract,ML00004296_frag_7,ML00004296,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.632880
7216,validation_extract,ML00004296_frag_8,ML00004296,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.633082
7217,validation_extract,ML00004296_frag_9,ML00004296,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:46.633398
7218,validation_extract,ML00004296_frag_10,ML00004296,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.633596
7219,validation_extract,ML00005744_frag_0,ML00005744,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.688829
7220,validation_extract,ML00005744_frag_1,ML00005744,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.689073
7221,validation_extract,ML00005744_frag_2,ML00005744,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.689309
7222,validation_extract,ML00005744_frag_3,ML00005744,,7,[7*]=NOCC#Cc1cccnc1,*=NOCC#Cc1cccnc1,True,1,True,DOUBLE,2026-03-19 06:55:46.689674
7223,validation_extract,ML00005744_frag_4,ML00005744,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.689899
7224,validation_extract,ML00005744_frag_5,ML00005744,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.690115
7225,validation_extract,ML00005744_frag_6,ML00005744,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.690339
7226,validation_extract,ML00005744_frag_7,ML00005744,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.690707
7227,validation_extract,ML00005744_frag_8,ML00005744,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.690927
7228,validation_extract,ML00005744_frag_9,ML00005744,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:46.691249
7229,validation_extract,ML00005744_frag_10,ML00005744,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.691466
7230,validation_extract,ML00002567_frag_0,ML00002567,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.755024
7231,validation_extract,ML00002567_frag_1,ML00002567,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.755257
7232,validation_extract,ML00002567_frag_2,ML00002567,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.755475
7233,validation_extract,ML00002567_frag_3,ML00002567,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.755678
7234,validation_extract,ML00002567_frag_4,ML00002567,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.755878
7235,validation_extract,ML00002567_frag_5,ML00002567,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:46.756112
7236,validation_extract,ML00002567_frag_6,ML00002567,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.756308
7237,validation_extract,ML00002567_frag_7,ML00002567,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.756666
7238,validation_extract,ML00002567_frag_8,ML00002567,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.756868
7239,validation_extract,ML00002567_frag_9,ML00002567,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:46.757210
7240,validation_extract,ML00002567_frag_10,ML00002567,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.757410
7241,validation_extract,ML00002433_frag_0,ML00002433,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.812279
7242,validation_extract,ML00002433_frag_1,ML00002433,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.812495
7243,validation_extract,ML00002433_frag_2,ML00002433,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.812697
7244,validation_extract,ML00002433_frag_3,ML00002433,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.812891
7245,validation_extract,ML00002433_frag_4,ML00002433,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.813085
7246,validation_extract,ML00002433_frag_5,ML00002433,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:46.813298
7247,validation_extract,ML00002433_frag_6,ML00002433,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.813490
7248,validation_extract,ML00002433_frag_7,ML00002433,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.813682
7249,validation_extract,ML00002433_frag_8,ML00002433,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:46.814077
7250,validation_extract,ML00002433_frag_9,ML00002433,,11,[11*]O[C@H]1C[C@H](O)[C@@H](N(C)C)[C@@H](C)O1,*O[C@H]1C[C@H](O)[C@@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:46.814428
7251,validation_extract,ML00002433_frag_10,ML00002433,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.814629
7252,validation_extract,ML00002433_frag_11,ML00002433,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.814824
7253,validation_extract,ML00002433_frag_12,ML00002433,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.815015
7254,validation_extract,ML00002864_frag_0,ML00002864,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.884274
7255,validation_extract,ML00002864_frag_1,ML00002864,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.884499
7256,validation_extract,ML00002864_frag_2,ML00002864,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.884708
7257,validation_extract,ML00002864_frag_3,ML00002864,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:46.884914
7258,validation_extract,ML00002864_frag_4,ML00002864,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.885116
7259,validation_extract,ML00002864_frag_5,ML00002864,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.885324
7260,validation_extract,ML00002864_frag_6,ML00002864,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.885525
7261,validation_extract,ML00002864_frag_7,ML00002864,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.885725
7262,validation_extract,ML00002864_frag_8,ML00002864,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:46.885939
7263,validation_extract,ML00002864_frag_9,ML00002864,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(F)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(F)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.886399
7264,validation_extract,ML00002864_frag_10,ML00002864,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.886609
7265,validation_extract,ML00002864_frag_11,ML00002864,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:55:46.886940
7266,validation_extract,ML00002864_frag_12,ML00002864,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.887148
7267,validation_extract,ML00009226_frag_0,ML00009226,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:46.953649
7268,validation_extract,ML00009226_frag_1,ML00009226,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.953858
7269,validation_extract,ML00009226_frag_2,ML00009226,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.954057
7270,validation_extract,ML00009226_frag_3,ML00009226,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.954241
7271,validation_extract,ML00009226_frag_4,ML00009226,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.954418
7272,validation_extract,ML00009226_frag_5,ML00009226,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:55:46.954633
7273,validation_extract,ML00009226_frag_6,ML00009226,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.954810
7274,validation_extract,ML00009226_frag_7,ML00009226,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:46.955146
7275,validation_extract,ML00009226_frag_8,ML00009226,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.955329
7276,validation_extract,ML00009226_frag_9,ML00009226,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:46.955507
7277,validation_extract,ML00009226_frag_10,ML00009226,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:46.955685
7278,validation_extract,ML00002385_frag_0,ML00002385,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.025502
7279,validation_extract,ML00002385_frag_1,ML00002385,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.025740
7280,validation_extract,ML00002385_frag_2,ML00002385,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.025956
7281,validation_extract,ML00002385_frag_3,ML00002385,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.026158
7282,validation_extract,ML00002385_frag_4,ML00002385,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.026357
7283,validation_extract,ML00002385_frag_5,ML00002385,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.026554
7284,validation_extract,ML00002385_frag_6,ML00002385,,10,[10*]OCCNCCCCc1ccccc1,*OCCNCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:47.026903
7285,validation_extract,ML00002385_frag_7,ML00002385,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.027253
7286,validation_extract,ML00002385_frag_8,ML00002385,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.027457
7287,validation_extract,ML00002385_frag_9,ML00002385,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.027657
7288,validation_extract,ML00002385_frag_10,ML00002385,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.027851
7289,validation_extract,ML00009579_frag_0,ML00009579,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.088783
7290,validation_extract,ML00009579_frag_1,ML00009579,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.089016
7291,validation_extract,ML00009579_frag_2,ML00009579,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.089212
7292,validation_extract,ML00009579_frag_3,ML00009579,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.089403
7293,validation_extract,ML00009579_frag_4,ML00009579,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.089589
7294,validation_extract,ML00009579_frag_5,ML00009579,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.089776
7295,validation_extract,ML00009579_frag_6,ML00009579,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.089959
7296,validation_extract,ML00009579_frag_7,ML00009579,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.090145
7297,validation_extract,ML00009579_frag_8,ML00009579,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.090341
7298,validation_extract,ML00009579_frag_9,ML00009579,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.090697
7299,validation_extract,ML00009579_frag_10,ML00009579,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.090891
7300,validation_extract,ML00009579_frag_11,ML00009579,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:47.091202
7301,validation_extract,ML00009579_frag_12,ML00009579,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.091395
7302,validation_extract,ML00009584_frag_0,ML00009584,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.153781
7303,validation_extract,ML00009584_frag_1,ML00009584,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.154003
7304,validation_extract,ML00009584_frag_2,ML00009584,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.154205
7305,validation_extract,ML00009584_frag_3,ML00009584,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.154400
7306,validation_extract,ML00009584_frag_4,ML00009584,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.154590
7307,validation_extract,ML00009584_frag_5,ML00009584,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.154782
7308,validation_extract,ML00009584_frag_6,ML00009584,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.154971
7309,validation_extract,ML00009584_frag_7,ML00009584,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.155165
7310,validation_extract,ML00009584_frag_8,ML00009584,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.155367
7311,validation_extract,ML00009584_frag_9,ML00009584,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.155737
7312,validation_extract,ML00009584_frag_10,ML00009584,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.155986
7313,validation_extract,ML00009584_frag_11,ML00009584,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:47.156325
7314,validation_extract,ML00009584_frag_12,ML00009584,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.156535
7315,validation_extract,ML00010170_frag_0,ML00010170,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.216101
7316,validation_extract,ML00010170_frag_1,ML00010170,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.216289
7317,validation_extract,ML00003854_frag_0,ML00003854,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.242872
7318,validation_extract,ML00003854_frag_1,ML00003854,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.243089
7319,validation_extract,ML00003854_frag_2,ML00003854,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.243288
7320,validation_extract,ML00003854_frag_3,ML00003854,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.243498
7321,validation_extract,ML00003854_frag_4,ML00003854,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.243699
7322,validation_extract,ML00003854_frag_5,ML00003854,,7,[7*]NCCC,*NCCC,True,1,True,SINGLE,2026-03-19 06:55:47.243927
7323,validation_extract,ML00003854_frag_6,ML00003854,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.244124
7324,validation_extract,ML00003854_frag_7,ML00003854,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.244328
7325,validation_extract,ML00003854_frag_8,ML00003854,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.244523
7326,validation_extract,ML00003854_frag_9,ML00003854,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:47.244852
7327,validation_extract,ML00003854_frag_10,ML00003854,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.245053
7328,validation_extract,ML00003854_frag_11,ML00003854,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:47.245378
7329,validation_extract,ML00003854_frag_12,ML00003854,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.245582
7330,validation_extract,ML00004696_frag_0,ML00004696,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.310338
7331,validation_extract,ML00004696_frag_1,ML00004696,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.310677
7332,validation_extract,ML00004696_frag_2,ML00004696,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.311381
7333,validation_extract,ML00004696_frag_3,ML00004696,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.311738
7334,validation_extract,ML00004696_frag_4,ML00004696,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.312041
7335,validation_extract,ML00004696_frag_5,ML00004696,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.312306
7336,validation_extract,ML00004696_frag_6,ML00004696,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.312663
7337,validation_extract,ML00004696_frag_7,ML00004696,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.312928
7338,validation_extract,ML00004696_frag_8,ML00004696,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.313195
7339,validation_extract,ML00004696_frag_9,ML00004696,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.313622
7340,validation_extract,ML00004696_frag_10,ML00004696,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.313874
7341,validation_extract,ML00004696_frag_11,ML00004696,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCc2ccc(O)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCc2ccc(O)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:47.314491
7342,validation_extract,ML00004696_frag_12,ML00004696,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.314816
7343,validation_extract,ML00010653_frag_0,ML00010653,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.385711
7344,validation_extract,ML00010653_frag_1,ML00010653,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.385918
7345,validation_extract,ML00007743_frag_0,ML00007743,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.411552
7346,validation_extract,ML00007743_frag_1,ML00007743,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.411741
7347,validation_extract,ML00007743_frag_2,ML00007743,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.411907
7348,validation_extract,ML00010574_frag_0,ML00010574,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.458010
7349,validation_extract,ML00010574_frag_1,ML00010574,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.458254
7350,validation_extract,ML00010574_frag_2,ML00010574,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.458477
7351,validation_extract,ML00010574_frag_3,ML00010574,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.458665
7352,validation_extract,ML00010574_frag_4,ML00010574,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.458851
7353,validation_extract,ML00010574_frag_5,ML00010574,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.459038
7354,validation_extract,ML00010574_frag_6,ML00010574,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.459243
7355,validation_extract,ML00010574_frag_7,ML00010574,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.459607
7356,validation_extract,ML00010574_frag_8,ML00010574,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.459791
7357,validation_extract,ML00010574_frag_9,ML00010574,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.459973
7358,validation_extract,ML00001793_frag_0,ML00001793,CHEMBL2012390,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.510175
7359,validation_extract,ML00001793_frag_1,ML00001793,CHEMBL2012390,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.510349
7360,validation_extract,ML00001793_frag_2,ML00001793,CHEMBL2012390,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.510506
7361,validation_extract,ML00005654_frag_0,ML00005654,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.539692
7362,validation_extract,ML00005654_frag_1,ML00005654,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.539930
7363,validation_extract,ML00005654_frag_2,ML00005654,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.540167
7364,validation_extract,ML00005654_frag_3,ML00005654,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.540386
7365,validation_extract,ML00005654_frag_4,ML00005654,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.540615
7366,validation_extract,ML00005654_frag_5,ML00005654,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.540834
7367,validation_extract,ML00005654_frag_6,ML00005654,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.541057
7368,validation_extract,ML00005654_frag_7,ML00005654,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.541273
7369,validation_extract,ML00005654_frag_8,ML00005654,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.541489
7370,validation_extract,ML00005654_frag_9,ML00005654,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC(=O)CCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC(=O)CCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.542058
7371,validation_extract,ML00005654_frag_10,ML00005654,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.542293
7372,validation_extract,ML00005654_frag_11,ML00005654,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:47.542682
7373,validation_extract,ML00005654_frag_12,ML00005654,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.542914
7374,validation_extract,ML00006173_frag_0,ML00006173,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.604237
7375,validation_extract,ML00006173_frag_1,ML00006173,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.604448
7376,validation_extract,ML00006173_frag_2,ML00006173,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.604643
7377,validation_extract,ML00006173_frag_3,ML00006173,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.604830
7378,validation_extract,ML00006173_frag_4,ML00006173,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.605017
7379,validation_extract,ML00006173_frag_5,ML00006173,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.605203
7380,validation_extract,ML00006173_frag_6,ML00006173,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.605385
7381,validation_extract,ML00006173_frag_7,ML00006173,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.605566
7382,validation_extract,ML00006173_frag_8,ML00006173,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.605762
7383,validation_extract,ML00006173_frag_9,ML00006173,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.606119
7384,validation_extract,ML00006173_frag_10,ML00006173,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.606317
7385,validation_extract,ML00006173_frag_11,ML00006173,,13,[13*]OCC(=O)NCCCCC,*OCC(=O)NCCCCC,True,1,True,SINGLE,2026-03-19 06:55:47.606601
7386,validation_extract,ML00006173_frag_12,ML00006173,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.606800
7387,validation_extract,ML00005792_frag_0,ML00005792,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.668292
7388,validation_extract,ML00005792_frag_1,ML00005792,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.668524
7389,validation_extract,ML00005792_frag_2,ML00005792,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.668737
7390,validation_extract,ML00005792_frag_3,ML00005792,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.668951
7391,validation_extract,ML00005792_frag_4,ML00005792,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.669157
7392,validation_extract,ML00005792_frag_5,ML00005792,,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:47.669497
7393,validation_extract,ML00005792_frag_6,ML00005792,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.669706
7394,validation_extract,ML00005792_frag_7,ML00005792,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.669912
7395,validation_extract,ML00005792_frag_8,ML00005792,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.670113
7396,validation_extract,ML00005792_frag_9,ML00005792,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.670467
7397,validation_extract,ML00005792_frag_10,ML00005792,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.670677
7398,validation_extract,ML00005792_frag_11,ML00005792,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:47.671025
7399,validation_extract,ML00005792_frag_12,ML00005792,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.671233
7400,validation_extract,ML00001484_frag_0,ML00001484,CHEMBL288534,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.734046
7401,validation_extract,ML00001484_frag_1,ML00001484,CHEMBL288534,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.734319
7402,validation_extract,ML00001484_frag_2,ML00001484,CHEMBL288534,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.734580
7403,validation_extract,ML00001484_frag_3,ML00001484,CHEMBL288534,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.734805
7404,validation_extract,ML00001484_frag_4,ML00001484,CHEMBL288534,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.735024
7405,validation_extract,ML00001484_frag_5,ML00001484,CHEMBL288534,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.735242
7406,validation_extract,ML00001484_frag_6,ML00001484,CHEMBL288534,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.735469
7407,validation_extract,ML00001484_frag_7,ML00001484,CHEMBL288534,11,[11*]OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.735887
7408,validation_extract,ML00001484_frag_8,ML00001484,CHEMBL288534,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.736112
7409,validation_extract,ML00001484_frag_9,ML00001484,CHEMBL288534,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:47.736474
7410,validation_extract,ML00001484_frag_10,ML00001484,CHEMBL288534,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.736696
7411,validation_extract,ML00005825_frag_0,ML00005825,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.799369
7412,validation_extract,ML00005825_frag_1,ML00005825,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.799648
7413,validation_extract,ML00005825_frag_2,ML00005825,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.799916
7414,validation_extract,ML00005825_frag_3,ML00005825,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.800135
7415,validation_extract,ML00005825_frag_4,ML00005825,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.800348
7416,validation_extract,ML00005825_frag_5,ML00005825,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.800564
7417,validation_extract,ML00005825_frag_6,ML00005825,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.800787
7418,validation_extract,ML00005825_frag_7,ML00005825,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.801159
7419,validation_extract,ML00005825_frag_8,ML00005825,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.801377
7420,validation_extract,ML00005825_frag_9,ML00005825,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.801591
7421,validation_extract,ML00005825_frag_10,ML00005825,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.801802
7422,validation_extract,ML00003462_frag_0,ML00003462,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.869459
7423,validation_extract,ML00003462_frag_1,ML00003462,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.869678
7424,validation_extract,ML00003462_frag_2,ML00003462,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.869880
7425,validation_extract,ML00003462_frag_3,ML00003462,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.870076
7426,validation_extract,ML00003462_frag_4,ML00003462,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.870269
7427,validation_extract,ML00003462_frag_5,ML00003462,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.870465
7428,validation_extract,ML00003462_frag_6,ML00003462,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.870657
7429,validation_extract,ML00003462_frag_7,ML00003462,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.870850
7430,validation_extract,ML00003462_frag_8,ML00003462,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.871054
7431,validation_extract,ML00003462_frag_9,ML00003462,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.871417
7432,validation_extract,ML00003462_frag_10,ML00003462,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.871620
7433,validation_extract,ML00003462_frag_11,ML00003462,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:55:47.871962
7434,validation_extract,ML00003462_frag_12,ML00003462,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.872173
7435,validation_extract,ML00008321_frag_0,ML00008321,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.930688
7436,validation_extract,ML00008321_frag_1,ML00008321,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.930847
7437,validation_extract,ML00003454_frag_0,ML00003454,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:47.956454
7438,validation_extract,ML00003454_frag_1,ML00003454,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.956663
7439,validation_extract,ML00003454_frag_2,ML00003454,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.956863
7440,validation_extract,ML00003454_frag_3,ML00003454,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:47.957052
7441,validation_extract,ML00003454_frag_4,ML00003454,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.957240
7442,validation_extract,ML00003454_frag_5,ML00003454,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:47.957428
7443,validation_extract,ML00003454_frag_6,ML00003454,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.957616
7444,validation_extract,ML00003454_frag_7,ML00003454,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.957804
7445,validation_extract,ML00003454_frag_8,ML00003454,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:47.958001
7446,validation_extract,ML00003454_frag_9,ML00003454,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:47.958347
7447,validation_extract,ML00003454_frag_10,ML00003454,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.958539
7448,validation_extract,ML00003454_frag_11,ML00003454,,13,[13*]OCC(=O)NCc1ccccc1,*OCC(=O)NCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:47.958864
7449,validation_extract,ML00003454_frag_12,ML00003454,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:47.959055
7450,validation_extract,ML00004885_frag_0,ML00004885,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.020246
7451,validation_extract,ML00004885_frag_1,ML00004885,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.020499
7452,validation_extract,ML00004885_frag_2,ML00004885,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.020731
7453,validation_extract,ML00004885_frag_3,ML00004885,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.020961
7454,validation_extract,ML00004885_frag_4,ML00004885,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.021188
7455,validation_extract,ML00004885_frag_5,ML00004885,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.021413
7456,validation_extract,ML00004885_frag_6,ML00004885,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.021641
7457,validation_extract,ML00004885_frag_7,ML00004885,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.021870
7458,validation_extract,ML00004885_frag_8,ML00004885,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.022096
7459,validation_extract,ML00004885_frag_9,ML00004885,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](/N=C\CCCCCCCCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](/N=C\CCCCCCCCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.022710
7460,validation_extract,ML00004885_frag_10,ML00004885,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.022952
7461,validation_extract,ML00004885_frag_11,ML00004885,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:48.023325
7462,validation_extract,ML00004885_frag_12,ML00004885,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.023558
7463,validation_extract,ML00009555_frag_0,ML00009555,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.093064
7464,validation_extract,ML00009555_frag_1,ML00009555,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.093280
7465,validation_extract,ML00009555_frag_2,ML00009555,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.093479
7466,validation_extract,ML00009555_frag_3,ML00009555,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.093677
7467,validation_extract,ML00009555_frag_4,ML00009555,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.093875
7468,validation_extract,ML00009555_frag_5,ML00009555,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.094070
7469,validation_extract,ML00009555_frag_6,ML00009555,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.094260
7470,validation_extract,ML00009555_frag_7,ML00009555,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.094457
7471,validation_extract,ML00009555_frag_8,ML00009555,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.094668
7472,validation_extract,ML00009555_frag_9,ML00009555,,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.095042
7473,validation_extract,ML00009555_frag_10,ML00009555,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.095249
7474,validation_extract,ML00009555_frag_11,ML00009555,,13,[13*]O[C@H]1C[C@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:48.095581
7475,validation_extract,ML00009555_frag_12,ML00009555,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.095775
7476,validation_extract,ML00007942_frag_0,ML00007942,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.154856
7477,validation_extract,ML00007942_frag_1,ML00007942,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.155022
7478,validation_extract,ML00002145_frag_0,ML00002145,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.180226
7479,validation_extract,ML00002145_frag_1,ML00002145,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.180499
7480,validation_extract,ML00002145_frag_2,ML00002145,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.180760
7481,validation_extract,ML00002145_frag_3,ML00002145,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.180972
7482,validation_extract,ML00002145_frag_4,ML00002145,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.181181
7483,validation_extract,ML00002145_frag_5,ML00002145,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.181390
7484,validation_extract,ML00002145_frag_6,ML00002145,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.181608
7485,validation_extract,ML00002145_frag_7,ML00002145,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.181967
7486,validation_extract,ML00002145_frag_8,ML00002145,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.182178
7487,validation_extract,ML00002145_frag_9,ML00002145,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.182382
7488,validation_extract,ML00002145_frag_10,ML00002145,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.182586
7489,validation_extract,ML00002145_frag_11,ML00002145,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:48.182791
7490,validation_extract,ML00002153_frag_0,ML00002153,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.240565
7491,validation_extract,ML00002153_frag_1,ML00002153,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.240798
7492,validation_extract,ML00002153_frag_2,ML00002153,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.241017
7493,validation_extract,ML00002153_frag_3,ML00002153,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.241220
7494,validation_extract,ML00002153_frag_4,ML00002153,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.241419
7495,validation_extract,ML00002153_frag_5,ML00002153,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.241619
7496,validation_extract,ML00002153_frag_6,ML00002153,,10,[10*]OC/C=C/c1cccc2ncccc12,*OC/C=C/c1cccc2ncccc12,True,1,True,SINGLE,2026-03-19 06:55:48.242015
7497,validation_extract,ML00002153_frag_7,ML00002153,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.242367
7498,validation_extract,ML00002153_frag_8,ML00002153,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.242573
7499,validation_extract,ML00002153_frag_9,ML00002153,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.242769
7500,validation_extract,ML00002153_frag_10,ML00002153,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.242964
7501,validation_extract,ML00007738_frag_0,ML00007738,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.296017
7502,validation_extract,ML00007738_frag_1,ML00007738,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.296199
7503,validation_extract,ML00008048_frag_0,ML00008048,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.321036
7504,validation_extract,ML00008048_frag_1,ML00008048,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.321202
7505,validation_extract,ML00008048_frag_2,ML00008048,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.321355
7506,validation_extract,ML00001828_frag_0,ML00001828,CHEMBL3936686,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.349000
7507,validation_extract,ML00001828_frag_1,ML00001828,CHEMBL3936686,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.349181
7508,validation_extract,ML00001828_frag_2,ML00001828,CHEMBL3936686,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.349341
7509,validation_extract,ML00003114_frag_0,ML00003114,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.379532
7510,validation_extract,ML00003114_frag_1,ML00003114,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.379774
7511,validation_extract,ML00003114_frag_2,ML00003114,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.379998
7512,validation_extract,ML00003114_frag_3,ML00003114,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.380261
7513,validation_extract,ML00003114_frag_4,ML00003114,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:48.380529
7514,validation_extract,ML00003114_frag_5,ML00003114,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.380748
7515,validation_extract,ML00003114_frag_6,ML00003114,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.380965
7516,validation_extract,ML00003114_frag_7,ML00003114,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.381380
7517,validation_extract,ML00003114_frag_8,ML00003114,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.381607
7518,validation_extract,ML00003114_frag_9,ML00003114,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.381824
7519,validation_extract,ML00003114_frag_10,ML00003114,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.382039
7520,validation_extract,ML00003114_frag_11,ML00003114,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:48.382251
7521,validation_extract,ML00002776_frag_0,ML00002776,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.450070
7522,validation_extract,ML00002776_frag_1,ML00002776,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.450364
7523,validation_extract,ML00002776_frag_2,ML00002776,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.450630
7524,validation_extract,ML00002776_frag_3,ML00002776,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.450852
7525,validation_extract,ML00002776_frag_4,ML00002776,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.451068
7526,validation_extract,ML00002776_frag_5,ML00002776,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.451284
7527,validation_extract,ML00002776_frag_6,ML00002776,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.451506
7528,validation_extract,ML00002776_frag_7,ML00002776,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.451890
7529,validation_extract,ML00002776_frag_8,ML00002776,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.452107
7530,validation_extract,ML00002776_frag_9,ML00002776,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.452319
7531,validation_extract,ML00002776_frag_10,ML00002776,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.452529
7532,validation_extract,ML00004327_frag_0,ML00004327,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.509722
7533,validation_extract,ML00004327_frag_1,ML00004327,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.509944
7534,validation_extract,ML00004327_frag_2,ML00004327,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.510154
7535,validation_extract,ML00004327_frag_3,ML00004327,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.510356
7536,validation_extract,ML00004327_frag_4,ML00004327,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.510562
7537,validation_extract,ML00004327_frag_5,ML00004327,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.510759
7538,validation_extract,ML00004327_frag_6,ML00004327,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.510959
7539,validation_extract,ML00004327_frag_7,ML00004327,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.511161
7540,validation_extract,ML00004327_frag_8,ML00004327,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.511373
7541,validation_extract,ML00004327_frag_9,ML00004327,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.511757
7542,validation_extract,ML00004327_frag_10,ML00004327,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.511968
7543,validation_extract,ML00004327_frag_11,ML00004327,,13,[13*]OC(=O)Cc1ccccc1[N+](=O)[O-],*OC(=O)Cc1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:55:48.512311
7544,validation_extract,ML00004327_frag_12,ML00004327,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.512515
7545,validation_extract,ML00007814_frag_0,ML00007814,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.572732
7546,validation_extract,ML00007814_frag_1,ML00007814,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.572932
7547,validation_extract,ML00004576_frag_0,ML00004576,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.600791
7548,validation_extract,ML00004576_frag_1,ML00004576,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.601056
7549,validation_extract,ML00004576_frag_2,ML00004576,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.601299
7550,validation_extract,ML00004576_frag_3,ML00004576,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.601538
7551,validation_extract,ML00004576_frag_4,ML00004576,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.601774
7552,validation_extract,ML00004576_frag_5,ML00004576,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.602018
7553,validation_extract,ML00004576_frag_6,ML00004576,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.602255
7554,validation_extract,ML00004576_frag_7,ML00004576,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.602489
7555,validation_extract,ML00004576_frag_8,ML00004576,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.602736
7556,validation_extract,ML00004576_frag_9,ML00004576,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:48.603113
7557,validation_extract,ML00004576_frag_10,ML00004576,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.603360
7558,validation_extract,ML00004576_frag_11,ML00004576,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:48.604145
7559,validation_extract,ML00004576_frag_12,ML00004576,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.604443
7560,validation_extract,ML00011017_frag_0,ML00011017,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.667325
7561,validation_extract,ML00011017_frag_1,ML00011017,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.667560
7562,validation_extract,ML00011017_frag_2,ML00011017,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.667770
7563,validation_extract,ML00011017_frag_3,ML00011017,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.667964
7564,validation_extract,ML00011017_frag_4,ML00011017,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.668149
7565,validation_extract,ML00011017_frag_5,ML00011017,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.668337
7566,validation_extract,ML00011017_frag_6,ML00011017,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.668533
7567,validation_extract,ML00011017_frag_7,ML00011017,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:55:48.668911
7568,validation_extract,ML00011017_frag_8,ML00011017,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.669100
7569,validation_extract,ML00011017_frag_9,ML00011017,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.669280
7570,validation_extract,ML00011017_frag_10,ML00011017,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.669465
7571,validation_extract,ML00003222_frag_0,ML00003222,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.726942
7572,validation_extract,ML00003222_frag_1,ML00003222,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.727202
7573,validation_extract,ML00003222_frag_2,ML00003222,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.727439
7574,validation_extract,ML00003222_frag_3,ML00003222,,7,[7*]=NOCC#Cc1ccc2ncccc2c1,*=NOCC#Cc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:55:48.727894
7575,validation_extract,ML00003222_frag_4,ML00003222,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.728121
7576,validation_extract,ML00003222_frag_5,ML00003222,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.728385
7577,validation_extract,ML00003222_frag_6,ML00003222,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.728640
7578,validation_extract,ML00003222_frag_7,ML00003222,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.729026
7579,validation_extract,ML00003222_frag_8,ML00003222,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.729246
7580,validation_extract,ML00003222_frag_9,ML00003222,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.729446
7581,validation_extract,ML00003222_frag_10,ML00003222,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.729637
7582,validation_extract,ML00004414_frag_0,ML00004414,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.788728
7583,validation_extract,ML00004414_frag_1,ML00004414,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.788996
7584,validation_extract,ML00004414_frag_2,ML00004414,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.789247
7585,validation_extract,ML00004414_frag_3,ML00004414,,5,[5*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:55:48.789676
7586,validation_extract,ML00004414_frag_4,ML00004414,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.790014
7587,validation_extract,ML00004414_frag_5,ML00004414,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.790354
7588,validation_extract,ML00004414_frag_6,ML00004414,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.790622
7589,validation_extract,ML00004414_frag_7,ML00004414,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.790867
7590,validation_extract,ML00004414_frag_8,ML00004414,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.791149
7591,validation_extract,ML00004414_frag_9,ML00004414,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:55:48.791911
7592,validation_extract,ML00004414_frag_10,ML00004414,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.792209
7593,validation_extract,ML00004414_frag_11,ML00004414,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:48.792880
7594,validation_extract,ML00004414_frag_12,ML00004414,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.793227
7595,validation_extract,ML00008758_frag_0,ML00008758,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.858244
7596,validation_extract,ML00008758_frag_1,ML00008758,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.858408
7597,validation_extract,ML00008758_frag_2,ML00008758,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.858558
7598,validation_extract,ML00008758_frag_3,ML00008758,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.858719
7599,validation_extract,ML00008758_frag_4,ML00008758,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.858864
7600,validation_extract,ML00008758_frag_5,ML00008758,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.859000
7601,validation_extract,ML00003522_frag_0,ML00003522,,3,[3*]C(C)O,*C(C)O,True,1,True,SINGLE,2026-03-19 06:55:48.898271
7602,validation_extract,ML00003522_frag_1,ML00003522,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.898491
7603,validation_extract,ML00003522_frag_2,ML00003522,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.898691
7604,validation_extract,ML00003522_frag_3,ML00003522,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:48.898891
7605,validation_extract,ML00003522_frag_4,ML00003522,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.899087
7606,validation_extract,ML00003522_frag_5,ML00003522,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.899283
7607,validation_extract,ML00003522_frag_6,ML00003522,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.899475
7608,validation_extract,ML00003522_frag_7,ML00003522,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.899667
7609,validation_extract,ML00003522_frag_8,ML00003522,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.899872
7610,validation_extract,ML00003522_frag_9,ML00003522,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.900225
7611,validation_extract,ML00003522_frag_10,ML00003522,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.900435
7612,validation_extract,ML00003522_frag_11,ML00003522,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:48.900777
7613,validation_extract,ML00003522_frag_12,ML00003522,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.900975
7614,validation_extract,ML00004667_frag_0,ML00004667,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:48.964017
7615,validation_extract,ML00004667_frag_1,ML00004667,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.964275
7616,validation_extract,ML00004667_frag_2,ML00004667,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.964598
7617,validation_extract,ML00004667_frag_3,ML00004667,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:48.964840
7618,validation_extract,ML00004667_frag_4,ML00004667,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.965068
7619,validation_extract,ML00004667_frag_5,ML00004667,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.965297
7620,validation_extract,ML00004667_frag_6,ML00004667,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:48.965536
7621,validation_extract,ML00004667_frag_7,ML00004667,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:48.965944
7622,validation_extract,ML00004667_frag_8,ML00004667,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.966182
7623,validation_extract,ML00004667_frag_9,ML00004667,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:48.966532
7624,validation_extract,ML00004667_frag_10,ML00004667,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:48.966768
7625,validation_extract,ML00007989_frag_0,ML00007989,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.019467
7626,validation_extract,ML00007989_frag_1,ML00007989,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.019625
7627,validation_extract,ML00009609_frag_0,ML00009609,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.045396
7628,validation_extract,ML00009609_frag_1,ML00009609,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.045633
7629,validation_extract,ML00009609_frag_2,ML00009609,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.045856
7630,validation_extract,ML00009609_frag_3,ML00009609,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.046053
7631,validation_extract,ML00009609_frag_4,ML00009609,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.046244
7632,validation_extract,ML00009609_frag_5,ML00009609,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.046431
7633,validation_extract,ML00009609_frag_6,ML00009609,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.046629
7634,validation_extract,ML00009609_frag_7,ML00009609,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.046979
7635,validation_extract,ML00009609_frag_8,ML00009609,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.047173
7636,validation_extract,ML00009609_frag_9,ML00009609,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.047363
7637,validation_extract,ML00005694_frag_0,ML00005694,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.098120
7638,validation_extract,ML00005694_frag_1,ML00005694,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.098364
7639,validation_extract,ML00005694_frag_2,ML00005694,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.098590
7640,validation_extract,ML00005694_frag_3,ML00005694,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.098800
7641,validation_extract,ML00005694_frag_4,ML00005694,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.099011
7642,validation_extract,ML00005694_frag_5,ML00005694,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.099218
7643,validation_extract,ML00005694_frag_6,ML00005694,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ccccc2)nc1,*OC(=O)NC/C=C/c1ccc(-c2ccccc2)nc1,True,1,True,SINGLE,2026-03-19 06:55:49.099673
7644,validation_extract,ML00005694_frag_7,ML00005694,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.100053
7645,validation_extract,ML00005694_frag_8,ML00005694,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.100273
7646,validation_extract,ML00005694_frag_9,ML00005694,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.100481
7647,validation_extract,ML00005694_frag_10,ML00005694,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.100686
7648,validation_extract,ML00008385_frag_0,ML00008385,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.154546
7649,validation_extract,ML00008385_frag_1,ML00008385,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.154722
7650,validation_extract,ML00008385_frag_2,ML00008385,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.154894
7651,validation_extract,ML00008385_frag_3,ML00008385,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.155053
7652,validation_extract,ML00002306_frag_0,ML00002306,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.187839
7653,validation_extract,ML00002306_frag_1,ML00002306,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.188065
7654,validation_extract,ML00002306_frag_2,ML00002306,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.188273
7655,validation_extract,ML00002306_frag_3,ML00002306,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.188507
7656,validation_extract,ML00002306_frag_4,ML00002306,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:49.188754
7657,validation_extract,ML00002306_frag_5,ML00002306,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.188954
7658,validation_extract,ML00002306_frag_6,ML00002306,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.189168
7659,validation_extract,ML00002306_frag_7,ML00002306,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.189557
7660,validation_extract,ML00002306_frag_8,ML00002306,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.189760
7661,validation_extract,ML00002306_frag_9,ML00002306,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.189959
7662,validation_extract,ML00002306_frag_10,ML00002306,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.190161
7663,validation_extract,ML00006228_frag_0,ML00006228,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.254014
7664,validation_extract,ML00006228_frag_1,ML00006228,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.254262
7665,validation_extract,ML00006228_frag_2,ML00006228,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.254566
7666,validation_extract,ML00006228_frag_3,ML00006228,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.254795
7667,validation_extract,ML00006228_frag_4,ML00006228,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.255020
7668,validation_extract,ML00006228_frag_5,ML00006228,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.255244
7669,validation_extract,ML00006228_frag_6,ML00006228,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.255479
7670,validation_extract,ML00006228_frag_7,ML00006228,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.255886
7671,validation_extract,ML00006228_frag_8,ML00006228,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.256120
7672,validation_extract,ML00006228_frag_9,ML00006228,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:49.256480
7673,validation_extract,ML00006228_frag_10,ML00006228,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.256725
7674,validation_extract,ML00005695_frag_0,ML00005695,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.311620
7675,validation_extract,ML00005695_frag_1,ML00005695,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.311860
7676,validation_extract,ML00005695_frag_2,ML00005695,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.312089
7677,validation_extract,ML00005695_frag_3,ML00005695,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.312306
7678,validation_extract,ML00005695_frag_4,ML00005695,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.312517
7679,validation_extract,ML00005695_frag_5,ML00005695,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.312726
7680,validation_extract,ML00005695_frag_6,ML00005695,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ccccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ccccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:49.313185
7681,validation_extract,ML00005695_frag_7,ML00005695,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.313557
7682,validation_extract,ML00005695_frag_8,ML00005695,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.313774
7683,validation_extract,ML00005695_frag_9,ML00005695,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.313981
7684,validation_extract,ML00005695_frag_10,ML00005695,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.314192
7685,validation_extract,ML00006117_frag_0,ML00006117,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.370278
7686,validation_extract,ML00006117_frag_1,ML00006117,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.370533
7687,validation_extract,ML00006117_frag_2,ML00006117,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.370774
7688,validation_extract,ML00006117_frag_3,ML00006117,,7,[7*]=NOCc1c(C)cc(C)cc1C,*=NOCc1c(C)cc(C)cc1C,True,1,True,DOUBLE,2026-03-19 06:55:49.371174
7689,validation_extract,ML00006117_frag_4,ML00006117,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.371403
7690,validation_extract,ML00006117_frag_5,ML00006117,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.371632
7691,validation_extract,ML00006117_frag_6,ML00006117,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.371869
7692,validation_extract,ML00006117_frag_7,ML00006117,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.372256
7693,validation_extract,ML00006117_frag_8,ML00006117,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.372496
7694,validation_extract,ML00006117_frag_9,ML00006117,,13,[13*]OC/C=C/c1cncnc1,*OC/C=C/c1cncnc1,True,1,True,SINGLE,2026-03-19 06:55:49.372873
7695,validation_extract,ML00006117_frag_10,ML00006117,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.373101
7696,validation_extract,ML00002883_frag_0,ML00002883,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.429051
7697,validation_extract,ML00002883_frag_1,ML00002883,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.429284
7698,validation_extract,ML00002883_frag_2,ML00002883,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.429505
7699,validation_extract,ML00002883_frag_3,ML00002883,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.429723
7700,validation_extract,ML00002883_frag_4,ML00002883,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.429935
7701,validation_extract,ML00002883_frag_5,ML00002883,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.430134
7702,validation_extract,ML00002883_frag_6,ML00002883,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:49.430603
7703,validation_extract,ML00002883_frag_7,ML00002883,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.430993
7704,validation_extract,ML00002883_frag_8,ML00002883,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.431227
7705,validation_extract,ML00002883_frag_9,ML00002883,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.431442
7706,validation_extract,ML00002883_frag_10,ML00002883,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.431651
7707,validation_extract,ML00010767_frag_0,ML00010767,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.486245
7708,validation_extract,ML00010767_frag_1,ML00010767,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.486439
7709,validation_extract,ML00010767_frag_2,ML00010767,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.486616
7710,validation_extract,ML00010767_frag_3,ML00010767,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.486789
7711,validation_extract,ML00010767_frag_4,ML00010767,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.486958
7712,validation_extract,ML00010767_frag_5,ML00010767,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.487126
7713,validation_extract,ML00010767_frag_6,ML00010767,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.487292
7714,validation_extract,ML00010767_frag_7,ML00010767,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.487460
7715,validation_extract,ML00010767_frag_8,ML00010767,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.487638
7716,validation_extract,ML00010767_frag_9,ML00010767,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.487963
7717,validation_extract,ML00010767_frag_10,ML00010767,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.488139
7718,validation_extract,ML00010767_frag_11,ML00010767,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.488306
7719,validation_extract,ML00010767_frag_12,ML00010767,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.488473
7720,validation_extract,ML00004705_frag_0,ML00004705,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.557229
7721,validation_extract,ML00004705_frag_1,ML00004705,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.557527
7722,validation_extract,ML00004705_frag_2,ML00004705,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.557801
7723,validation_extract,ML00004705_frag_3,ML00004705,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.558034
7724,validation_extract,ML00004705_frag_4,ML00004705,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.558259
7725,validation_extract,ML00004705_frag_5,ML00004705,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.558485
7726,validation_extract,ML00004705_frag_6,ML00004705,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.558719
7727,validation_extract,ML00004705_frag_7,ML00004705,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.559112
7728,validation_extract,ML00004705_frag_8,ML00004705,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.559343
7729,validation_extract,ML00004705_frag_9,ML00004705,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:49.559686
7730,validation_extract,ML00004705_frag_10,ML00004705,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.559917
7731,validation_extract,ML00005946_frag_0,ML00005946,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.639697
7732,validation_extract,ML00005946_frag_1,ML00005946,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.639939
7733,validation_extract,ML00005946_frag_2,ML00005946,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.640158
7734,validation_extract,ML00005946_frag_3,ML00005946,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:55:49.640501
7735,validation_extract,ML00005946_frag_4,ML00005946,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.640700
7736,validation_extract,ML00005946_frag_5,ML00005946,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.640914
7737,validation_extract,ML00005946_frag_6,ML00005946,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.641118
7738,validation_extract,ML00005946_frag_7,ML00005946,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.641472
7739,validation_extract,ML00005946_frag_8,ML00005946,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.641681
7740,validation_extract,ML00005946_frag_9,ML00005946,,13,[13*]OCCCc1cncnc1,*OCCCc1cncnc1,True,1,True,SINGLE,2026-03-19 06:55:49.642001
7741,validation_extract,ML00005946_frag_10,ML00005946,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.642208
7742,validation_extract,ML00006270_frag_0,ML00006270,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.698977
7743,validation_extract,ML00006270_frag_1,ML00006270,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.699221
7744,validation_extract,ML00006270_frag_2,ML00006270,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.699526
7745,validation_extract,ML00006270_frag_3,ML00006270,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.699752
7746,validation_extract,ML00006270_frag_4,ML00006270,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.699980
7747,validation_extract,ML00006270_frag_5,ML00006270,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.700208
7748,validation_extract,ML00006270_frag_6,ML00006270,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.700440
7749,validation_extract,ML00006270_frag_7,ML00006270,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.700836
7750,validation_extract,ML00006270_frag_8,ML00006270,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.701064
7751,validation_extract,ML00006270_frag_9,ML00006270,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:49.701403
7752,validation_extract,ML00006270_frag_10,ML00006270,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.701629
7753,validation_extract,ML00008340_frag_0,ML00008340,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.754191
7754,validation_extract,ML00008340_frag_1,ML00008340,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.754357
7755,validation_extract,ML00008340_frag_2,ML00008340,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.754507
7756,validation_extract,ML00008340_frag_3,ML00008340,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.754654
7757,validation_extract,ML00005916_frag_0,ML00005916,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.786828
7758,validation_extract,ML00005916_frag_1,ML00005916,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.787074
7759,validation_extract,ML00005916_frag_2,ML00005916,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.787306
7760,validation_extract,ML00005916_frag_3,ML00005916,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.787532
7761,validation_extract,ML00005916_frag_4,ML00005916,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.787738
7762,validation_extract,ML00005916_frag_5,ML00005916,,10,[10*]OCC#Cc1ccc(-c2cccs2)cc1,*OCC#Cc1ccc(-c2cccs2)cc1,True,1,True,SINGLE,2026-03-19 06:55:49.788131
7763,validation_extract,ML00005916_frag_6,ML00005916,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.788497
7764,validation_extract,ML00005916_frag_7,ML00005916,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.788715
7765,validation_extract,ML00005916_frag_8,ML00005916,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.788922
7766,validation_extract,ML00005916_frag_9,ML00005916,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.789124
7767,validation_extract,ML00004314_frag_0,ML00004314,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.842520
7768,validation_extract,ML00004314_frag_1,ML00004314,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.842730
7769,validation_extract,ML00004314_frag_2,ML00004314,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.842923
7770,validation_extract,ML00004314_frag_3,ML00004314,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.843119
7771,validation_extract,ML00004314_frag_4,ML00004314,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.843306
7772,validation_extract,ML00004314_frag_5,ML00004314,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:49.843497
7773,validation_extract,ML00004314_frag_6,ML00004314,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.843687
7774,validation_extract,ML00004314_frag_7,ML00004314,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.843883
7775,validation_extract,ML00004314_frag_8,ML00004314,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.844081
7776,validation_extract,ML00004314_frag_9,ML00004314,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:49.844448
7777,validation_extract,ML00004314_frag_10,ML00004314,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.844643
7778,validation_extract,ML00004314_frag_11,ML00004314,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:55:49.844961
7779,validation_extract,ML00004314_frag_12,ML00004314,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.845154
7780,validation_extract,ML00003093_frag_0,ML00003093,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:49.914255
7781,validation_extract,ML00003093_frag_1,ML00003093,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.914477
7782,validation_extract,ML00003093_frag_2,ML00003093,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.914681
7783,validation_extract,ML00003093_frag_3,ML00003093,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.914887
7784,validation_extract,ML00003093_frag_4,ML00003093,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.915086
7785,validation_extract,ML00003093_frag_5,ML00003093,,7,[7*]N1CCCCC1,*N1CCCCC1,True,1,True,SINGLE,2026-03-19 06:55:49.915363
7786,validation_extract,ML00003093_frag_6,ML00003093,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.915567
7787,validation_extract,ML00003093_frag_7,ML00003093,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.915769
7788,validation_extract,ML00003093_frag_8,ML00003093,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.915966
7789,validation_extract,ML00003093_frag_9,ML00003093,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:49.916294
7790,validation_extract,ML00003093_frag_10,ML00003093,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.916497
7791,validation_extract,ML00003093_frag_11,ML00003093,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:49.916823
7792,validation_extract,ML00003093_frag_12,ML00003093,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.917023
7793,validation_extract,ML00008784_frag_0,ML00008784,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.984319
7794,validation_extract,ML00008784_frag_1,ML00008784,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.984477
7795,validation_extract,ML00008784_frag_2,ML00008784,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.984625
7796,validation_extract,ML00008784_frag_3,ML00008784,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.984772
7797,validation_extract,ML00008784_frag_4,ML00008784,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:49.984927
7798,validation_extract,ML00008784_frag_5,ML00008784,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:49.985070
7799,validation_extract,ML00008784_frag_6,ML00008784,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:49.985207
7800,validation_extract,ML00000768_frag_0,ML00000768,CHEMBL584550,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.027207
7801,validation_extract,ML00000768_frag_1,ML00000768,CHEMBL584550,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.027439
7802,validation_extract,ML00000768_frag_2,ML00000768,CHEMBL584550,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.027654
7803,validation_extract,ML00000768_frag_3,ML00000768,CHEMBL584550,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.027873
7804,validation_extract,ML00000768_frag_4,ML00000768,CHEMBL584550,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.028073
7805,validation_extract,ML00000768_frag_5,ML00000768,CHEMBL584550,7,[7*]OCC(N)=O,*OCC(N)=O,True,1,True,SINGLE,2026-03-19 06:55:50.028330
7806,validation_extract,ML00000768_frag_6,ML00000768,CHEMBL584550,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.028537
7807,validation_extract,ML00000768_frag_7,ML00000768,CHEMBL584550,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.028745
7808,validation_extract,ML00000768_frag_8,ML00000768,CHEMBL584550,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.028951
7809,validation_extract,ML00000768_frag_9,ML00000768,CHEMBL584550,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.029339
7810,validation_extract,ML00000768_frag_10,ML00000768,CHEMBL584550,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.029547
7811,validation_extract,ML00000768_frag_11,ML00000768,CHEMBL584550,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.029913
7812,validation_extract,ML00000768_frag_12,ML00000768,CHEMBL584550,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.030120
7813,validation_extract,ML00010773_frag_0,ML00010773,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.093710
7814,validation_extract,ML00010773_frag_1,ML00010773,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.093927
7815,validation_extract,ML00010773_frag_2,ML00010773,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.094122
7816,validation_extract,ML00010773_frag_3,ML00010773,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.094307
7817,validation_extract,ML00010773_frag_4,ML00010773,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.094489
7818,validation_extract,ML00010773_frag_5,ML00010773,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:50.094694
7819,validation_extract,ML00010773_frag_6,ML00010773,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.094882
7820,validation_extract,ML00010773_frag_7,ML00010773,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.095061
7821,validation_extract,ML00010773_frag_8,ML00010773,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:50.095248
7822,validation_extract,ML00010773_frag_9,ML00010773,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.095610
7823,validation_extract,ML00010773_frag_10,ML00010773,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.095799
7824,validation_extract,ML00010773_frag_11,ML00010773,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.095977
7825,validation_extract,ML00001057_frag_0,ML00001057,CHEMBL1078776,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.153306
7826,validation_extract,ML00001057_frag_1,ML00001057,CHEMBL1078776,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.153481
7827,validation_extract,ML00001057_frag_2,ML00001057,CHEMBL1078776,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.153637
7828,validation_extract,ML00001601_frag_0,ML00001601,CHEMBL1269452,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.183708
7829,validation_extract,ML00001601_frag_1,ML00001601,CHEMBL1269452,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.183941
7830,validation_extract,ML00001601_frag_2,ML00001601,CHEMBL1269452,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.184161
7831,validation_extract,ML00001601_frag_3,ML00001601,CHEMBL1269452,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.184370
7832,validation_extract,ML00001601_frag_4,ML00001601,CHEMBL1269452,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.184578
7833,validation_extract,ML00001601_frag_5,ML00001601,CHEMBL1269452,7,[7*]OCc1c[nH]cn1,*OCc1c[nH]cn1,True,1,True,SINGLE,2026-03-19 06:55:50.184890
7834,validation_extract,ML00001601_frag_6,ML00001601,CHEMBL1269452,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.185100
7835,validation_extract,ML00001601_frag_7,ML00001601,CHEMBL1269452,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.185305
7836,validation_extract,ML00001601_frag_8,ML00001601,CHEMBL1269452,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.185506
7837,validation_extract,ML00001601_frag_9,ML00001601,CHEMBL1269452,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.185889
7838,validation_extract,ML00001601_frag_10,ML00001601,CHEMBL1269452,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.186101
7839,validation_extract,ML00001601_frag_11,ML00001601,CHEMBL1269452,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.186453
7840,validation_extract,ML00001601_frag_12,ML00001601,CHEMBL1269452,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.186663
7841,validation_extract,ML00001439_frag_0,ML00001439,CHEMBL583098,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.249626
7842,validation_extract,ML00001439_frag_1,ML00001439,CHEMBL583098,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.249846
7843,validation_extract,ML00001439_frag_2,ML00001439,CHEMBL583098,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.250052
7844,validation_extract,ML00001439_frag_3,ML00001439,CHEMBL583098,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.250252
7845,validation_extract,ML00001439_frag_4,ML00001439,CHEMBL583098,7,[7*]OCC(=O)NC,*OCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:55:50.250511
7846,validation_extract,ML00001439_frag_5,ML00001439,CHEMBL583098,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.250714
7847,validation_extract,ML00001439_frag_6,ML00001439,CHEMBL583098,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.250922
7848,validation_extract,ML00001439_frag_7,ML00001439,CHEMBL583098,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.251115
7849,validation_extract,ML00001439_frag_8,ML00001439,CHEMBL583098,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.251492
7850,validation_extract,ML00001439_frag_9,ML00001439,CHEMBL583098,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.251694
7851,validation_extract,ML00001439_frag_10,ML00001439,CHEMBL583098,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.252038
7852,validation_extract,ML00001439_frag_11,ML00001439,CHEMBL583098,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.252241
7853,validation_extract,ML00006767_frag_0,ML00006767,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.309458
7854,validation_extract,ML00006767_frag_1,ML00006767,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:50.309757
7855,validation_extract,ML00006044_frag_0,ML00006044,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.336180
7856,validation_extract,ML00006044_frag_1,ML00006044,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.336414
7857,validation_extract,ML00006044_frag_2,ML00006044,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.336628
7858,validation_extract,ML00006044_frag_3,ML00006044,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.336839
7859,validation_extract,ML00006044_frag_4,ML00006044,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.337046
7860,validation_extract,ML00006044_frag_5,ML00006044,,7,[7*]NCCC(C)CCCC(C)(C)OC,*NCCC(C)CCCC(C)(C)OC,True,1,True,SINGLE,2026-03-19 06:55:50.337370
7861,validation_extract,ML00006044_frag_6,ML00006044,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.337583
7862,validation_extract,ML00006044_frag_7,ML00006044,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.337791
7863,validation_extract,ML00006044_frag_8,ML00006044,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.337996
7864,validation_extract,ML00006044_frag_9,ML00006044,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:50.338330
7865,validation_extract,ML00006044_frag_10,ML00006044,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.338542
7866,validation_extract,ML00006044_frag_11,ML00006044,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.338867
7867,validation_extract,ML00006044_frag_12,ML00006044,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.339083
7868,validation_extract,ML00004310_frag_0,ML00004310,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.399639
7869,validation_extract,ML00004310_frag_1,ML00004310,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.399898
7870,validation_extract,ML00004310_frag_2,ML00004310,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.400143
7871,validation_extract,ML00004310_frag_3,ML00004310,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.400347
7872,validation_extract,ML00004310_frag_4,ML00004310,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.400554
7873,validation_extract,ML00004310_frag_5,ML00004310,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.400764
7874,validation_extract,ML00004310_frag_6,ML00004310,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:50.400978
7875,validation_extract,ML00004310_frag_7,ML00004310,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.401334
7876,validation_extract,ML00004310_frag_8,ML00004310,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.401541
7877,validation_extract,ML00004310_frag_9,ML00004310,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.401744
7878,validation_extract,ML00003083_frag_0,ML00003083,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.462022
7879,validation_extract,ML00003083_frag_1,ML00003083,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.462246
7880,validation_extract,ML00003083_frag_2,ML00003083,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.462471
7881,validation_extract,ML00003083_frag_3,ML00003083,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.462683
7882,validation_extract,ML00003083_frag_4,ML00003083,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.462895
7883,validation_extract,ML00003083_frag_5,ML00003083,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.463096
7884,validation_extract,ML00003083_frag_6,ML00003083,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.463299
7885,validation_extract,ML00003083_frag_7,ML00003083,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.463502
7886,validation_extract,ML00003083_frag_8,ML00003083,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.463696
7887,validation_extract,ML00003083_frag_9,ML00003083,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCCN(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCCN(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.464131
7888,validation_extract,ML00003083_frag_10,ML00003083,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.464348
7889,validation_extract,ML00003083_frag_11,ML00003083,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.464714
7890,validation_extract,ML00003083_frag_12,ML00003083,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.464928
7891,validation_extract,ML00005924_frag_0,ML00005924,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.528323
7892,validation_extract,ML00005924_frag_1,ML00005924,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.528627
7893,validation_extract,ML00005924_frag_2,ML00005924,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.528905
7894,validation_extract,ML00005924_frag_3,ML00005924,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.529144
7895,validation_extract,ML00005924_frag_4,ML00005924,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.529377
7896,validation_extract,ML00005924_frag_5,ML00005924,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.529603
7897,validation_extract,ML00005924_frag_6,ML00005924,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:50.529837
7898,validation_extract,ML00005924_frag_7,ML00005924,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.530231
7899,validation_extract,ML00005924_frag_8,ML00005924,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.530457
7900,validation_extract,ML00005924_frag_9,ML00005924,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.530675
7901,validation_extract,ML00005924_frag_10,ML00005924,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.530892
7902,validation_extract,ML00007957_frag_0,ML00007957,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.590822
7903,validation_extract,ML00007957_frag_1,ML00007957,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.590995
7904,validation_extract,ML00010215_frag_0,ML00010215,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.616804
7905,validation_extract,ML00010215_frag_1,ML00010215,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.616995
7906,validation_extract,ML00010215_frag_2,ML00010215,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.617167
7907,validation_extract,ML00010215_frag_3,ML00010215,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.617342
7908,validation_extract,ML00010215_frag_4,ML00010215,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.617509
7909,validation_extract,ML00010215_frag_5,ML00010215,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.617674
7910,validation_extract,ML00010215_frag_6,ML00010215,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.618002
7911,validation_extract,ML00010215_frag_7,ML00010215,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.618176
7912,validation_extract,ML00010215_frag_8,ML00010215,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.618341
7913,validation_extract,ML00010215_frag_9,ML00010215,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.618501
7914,validation_extract,ML00003573_frag_0,ML00003573,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.673052
7915,validation_extract,ML00003573_frag_1,ML00003573,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.673375
7916,validation_extract,ML00003573_frag_2,ML00003573,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.673639
7917,validation_extract,ML00003573_frag_3,ML00003573,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.673858
7918,validation_extract,ML00003573_frag_4,ML00003573,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.674073
7919,validation_extract,ML00003573_frag_5,ML00003573,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.674284
7920,validation_extract,ML00003573_frag_6,ML00003573,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:50.674505
7921,validation_extract,ML00003573_frag_7,ML00003573,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.674892
7922,validation_extract,ML00003573_frag_8,ML00003573,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.675103
7923,validation_extract,ML00003573_frag_9,ML00003573,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.675312
7924,validation_extract,ML00003879_frag_0,ML00003879,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.731530
7925,validation_extract,ML00003879_frag_1,ML00003879,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.731777
7926,validation_extract,ML00003879_frag_2,ML00003879,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.731998
7927,validation_extract,ML00003879_frag_3,ML00003879,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:50.732224
7928,validation_extract,ML00003879_frag_4,ML00003879,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.732434
7929,validation_extract,ML00003879_frag_5,ML00003879,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.732645
7930,validation_extract,ML00003879_frag_6,ML00003879,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.732852
7931,validation_extract,ML00003879_frag_7,ML00003879,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.733058
7932,validation_extract,ML00003879_frag_8,ML00003879,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:50.733274
7933,validation_extract,ML00003879_frag_9,ML00003879,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.733657
7934,validation_extract,ML00003879_frag_10,ML00003879,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.733869
7935,validation_extract,ML00003879_frag_11,ML00003879,,13,[13*]OC(=O)NCc1ccc(C)cc1,*OC(=O)NCc1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:55:50.734234
7936,validation_extract,ML00003879_frag_12,ML00003879,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.734445
7937,validation_extract,ML00004526_frag_0,ML00004526,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.803544
7938,validation_extract,ML00004526_frag_1,ML00004526,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.803963
7939,validation_extract,ML00004526_frag_2,ML00004526,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.804265
7940,validation_extract,ML00004526_frag_3,ML00004526,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.804538
7941,validation_extract,ML00004526_frag_4,ML00004526,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.804788
7942,validation_extract,ML00004526_frag_5,ML00004526,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.805050
7943,validation_extract,ML00004526_frag_6,ML00004526,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.805297
7944,validation_extract,ML00004526_frag_7,ML00004526,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.805549
7945,validation_extract,ML00004526_frag_8,ML00004526,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.805796
7946,validation_extract,ML00004526_frag_9,ML00004526,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.806225
7947,validation_extract,ML00004526_frag_10,ML00004526,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.806481
7948,validation_extract,ML00004526_frag_11,ML00004526,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2ccc3c(=O)c(C(=O)O)cn(CC)c3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2ccc3c(=O)c(C(=O)O)cn(CC)c3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.807238
7949,validation_extract,ML00004526_frag_12,ML00004526,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.807509
7950,validation_extract,ML00003100_frag_0,ML00003100,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.873798
7951,validation_extract,ML00003100_frag_1,ML00003100,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.874064
7952,validation_extract,ML00003100_frag_2,ML00003100,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.874297
7953,validation_extract,ML00003100_frag_3,ML00003100,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.874519
7954,validation_extract,ML00003100_frag_4,ML00003100,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.874736
7955,validation_extract,ML00003100_frag_5,ML00003100,,7,[7*]=NOCCC,*=NOCCC,True,1,True,DOUBLE,2026-03-19 06:55:50.875020
7956,validation_extract,ML00003100_frag_6,ML00003100,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.875237
7957,validation_extract,ML00003100_frag_7,ML00003100,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.875453
7958,validation_extract,ML00003100_frag_8,ML00003100,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:50.875661
7959,validation_extract,ML00003100_frag_9,ML00003100,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.876056
7960,validation_extract,ML00003100_frag_10,ML00003100,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.876278
7961,validation_extract,ML00003100_frag_11,ML00003100,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:50.876683
7962,validation_extract,ML00003100_frag_12,ML00003100,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.876906
7963,validation_extract,ML00002152_frag_0,ML00002152,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:50.947974
7964,validation_extract,ML00002152_frag_1,ML00002152,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.948210
7965,validation_extract,ML00002152_frag_2,ML00002152,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.948431
7966,validation_extract,ML00002152_frag_3,ML00002152,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.948632
7967,validation_extract,ML00002152_frag_4,ML00002152,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.948834
7968,validation_extract,ML00002152_frag_5,ML00002152,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.949031
7969,validation_extract,ML00002152_frag_6,ML00002152,,10,[10*]OCCCc1cnc2ccccc2c1,*OCCCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:50.949403
7970,validation_extract,ML00002152_frag_7,ML00002152,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:50.949756
7971,validation_extract,ML00002152_frag_8,ML00002152,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.949961
7972,validation_extract,ML00002152_frag_9,ML00002152,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:50.950163
7973,validation_extract,ML00002152_frag_10,ML00002152,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:50.950358
7974,validation_extract,ML00005501_frag_0,ML00005501,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.005024
7975,validation_extract,ML00005501_frag_1,ML00005501,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.005262
7976,validation_extract,ML00005501_frag_2,ML00005501,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.005479
7977,validation_extract,ML00005501_frag_3,ML00005501,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.005695
7978,validation_extract,ML00005501_frag_4,ML00005501,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.005906
7979,validation_extract,ML00005501_frag_5,ML00005501,,7,[7*]=NOCCNCCCOCCCNCc1ccc(Cl)c(Cl)c1,*=NOCCNCCCOCCCNCc1ccc(Cl)c(Cl)c1,True,1,True,DOUBLE,2026-03-19 06:55:51.006374
7980,validation_extract,ML00005501_frag_6,ML00005501,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.006592
7981,validation_extract,ML00005501_frag_7,ML00005501,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.006812
7982,validation_extract,ML00005501_frag_8,ML00005501,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.007035
7983,validation_extract,ML00005501_frag_9,ML00005501,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.007403
7984,validation_extract,ML00005501_frag_10,ML00005501,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.007621
7985,validation_extract,ML00005501_frag_11,ML00005501,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.007831
7986,validation_extract,ML00005501_frag_12,ML00005501,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.008039
7987,validation_extract,ML00004740_frag_0,ML00004740,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.073594
7988,validation_extract,ML00004740_frag_1,ML00004740,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.073874
7989,validation_extract,ML00004740_frag_2,ML00004740,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.074129
7990,validation_extract,ML00004740_frag_3,ML00004740,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.074378
7991,validation_extract,ML00004740_frag_4,ML00004740,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.074590
7992,validation_extract,ML00004740_frag_5,ML00004740,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:51.074943
7993,validation_extract,ML00004740_frag_6,ML00004740,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.075166
7994,validation_extract,ML00004740_frag_7,ML00004740,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.075387
7995,validation_extract,ML00004740_frag_8,ML00004740,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.075608
7996,validation_extract,ML00004740_frag_9,ML00004740,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNC,True,1,True,SINGLE,2026-03-19 06:55:51.076037
7997,validation_extract,ML00004740_frag_10,ML00004740,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.076268
7998,validation_extract,ML00004740_frag_11,ML00004740,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:51.076667
7999,validation_extract,ML00004740_frag_12,ML00004740,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.076903
8000,validation_extract,ML00001043_frag_0,ML00001043,CHEMBL3334712,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.140469
8001,validation_extract,ML00001043_frag_1,ML00001043,CHEMBL3334712,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.140648
8002,validation_extract,ML00006560_frag_0,ML00006560,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.167189
8003,validation_extract,ML00006560_frag_1,ML00006560,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.167432
8004,validation_extract,ML00006560_frag_2,ML00006560,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.167658
8005,validation_extract,ML00006560_frag_3,ML00006560,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.167883
8006,validation_extract,ML00006560_frag_4,ML00006560,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.168101
8007,validation_extract,ML00006560_frag_5,ML00006560,,7,[7*]=NOCCCCOc1ccccc1,*=NOCCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:51.168498
8008,validation_extract,ML00006560_frag_6,ML00006560,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.168722
8009,validation_extract,ML00006560_frag_7,ML00006560,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.168941
8010,validation_extract,ML00006560_frag_8,ML00006560,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.169159
8011,validation_extract,ML00006560_frag_9,ML00006560,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.169538
8012,validation_extract,ML00006560_frag_10,ML00006560,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.169765
8013,validation_extract,ML00006560_frag_11,ML00006560,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:51.170143
8014,validation_extract,ML00006560_frag_12,ML00006560,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.170503
8015,validation_extract,ML00007083_frag_0,ML00007083,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.231208
8016,validation_extract,ML00007083_frag_1,ML00007083,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.231381
8017,validation_extract,ML00007083_frag_2,ML00007083,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.231536
8018,validation_extract,ML00007083_frag_3,ML00007083,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.231688
8019,validation_extract,ML00007083_frag_4,ML00007083,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.231836
8020,validation_extract,ML00007083_frag_5,ML00007083,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.232004
8021,validation_extract,ML00007083_frag_6,ML00007083,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.232153
8022,validation_extract,ML00007083_frag_7,ML00007083,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.232306
8023,validation_extract,ML00007083_frag_8,ML00007083,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.232457
8024,validation_extract,ML00002656_frag_0,ML00002656,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.279257
8025,validation_extract,ML00002656_frag_1,ML00002656,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.279470
8026,validation_extract,ML00002656_frag_2,ML00002656,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.279668
8027,validation_extract,ML00002656_frag_3,ML00002656,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.279864
8028,validation_extract,ML00002656_frag_4,ML00002656,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.280055
8029,validation_extract,ML00002656_frag_5,ML00002656,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:51.280402
8030,validation_extract,ML00002656_frag_6,ML00002656,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.280597
8031,validation_extract,ML00002656_frag_7,ML00002656,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.280789
8032,validation_extract,ML00002656_frag_8,ML00002656,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.280976
8033,validation_extract,ML00002656_frag_9,ML00002656,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.281321
8034,validation_extract,ML00002656_frag_10,ML00002656,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.281520
8035,validation_extract,ML00002656_frag_11,ML00002656,,13,[13*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:55:51.281755
8036,validation_extract,ML00002656_frag_12,ML00002656,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.281953
8037,validation_extract,ML00009748_frag_0,ML00009748,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.343013
8038,validation_extract,ML00009748_frag_1,ML00009748,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.343214
8039,validation_extract,ML00009748_frag_2,ML00009748,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.343400
8040,validation_extract,ML00009748_frag_3,ML00009748,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.343594
8041,validation_extract,ML00009748_frag_4,ML00009748,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.343780
8042,validation_extract,ML00009748_frag_5,ML00009748,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.343960
8043,validation_extract,ML00009748_frag_6,ML00009748,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.344142
8044,validation_extract,ML00009748_frag_7,ML00009748,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.344318
8045,validation_extract,ML00009748_frag_8,ML00009748,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.344506
8046,validation_extract,ML00009748_frag_9,ML00009748,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.344842
8047,validation_extract,ML00009748_frag_10,ML00009748,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.345025
8048,validation_extract,ML00009748_frag_11,ML00009748,,13,[13*]OC(=O)NCCC,*OC(=O)NCCC,True,1,True,SINGLE,2026-03-19 06:55:51.345262
8049,validation_extract,ML00009748_frag_12,ML00009748,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.345441
8050,validation_extract,ML00003116_frag_0,ML00003116,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.405897
8051,validation_extract,ML00003116_frag_1,ML00003116,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.406128
8052,validation_extract,ML00003116_frag_2,ML00003116,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.406339
8053,validation_extract,ML00003116_frag_3,ML00003116,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.406604
8054,validation_extract,ML00003116_frag_4,ML00003116,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:51.406855
8055,validation_extract,ML00003116_frag_5,ML00003116,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.407062
8056,validation_extract,ML00003116_frag_6,ML00003116,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.407267
8057,validation_extract,ML00003116_frag_7,ML00003116,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.407666
8058,validation_extract,ML00003116_frag_8,ML00003116,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.407878
8059,validation_extract,ML00003116_frag_9,ML00003116,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.408082
8060,validation_extract,ML00003116_frag_10,ML00003116,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.408286
8061,validation_extract,ML00003116_frag_11,ML00003116,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:51.408486
8062,validation_extract,ML00001376_frag_0,ML00001376,CHEMBL3577613,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.465389
8063,validation_extract,ML00001376_frag_1,ML00001376,CHEMBL3577613,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.465594
8064,validation_extract,ML00001376_frag_2,ML00001376,CHEMBL3577613,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.465786
8065,validation_extract,ML00001376_frag_3,ML00001376,CHEMBL3577613,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.465986
8066,validation_extract,ML00001376_frag_4,ML00001376,CHEMBL3577613,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.466185
8067,validation_extract,ML00001376_frag_5,ML00001376,CHEMBL3577613,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.466369
8068,validation_extract,ML00001376_frag_6,ML00001376,CHEMBL3577613,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.466550
8069,validation_extract,ML00001376_frag_7,ML00001376,CHEMBL3577613,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:55:51.466768
8070,validation_extract,ML00001376_frag_8,ML00001376,CHEMBL3577613,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.466953
8071,validation_extract,ML00001376_frag_9,ML00001376,CHEMBL3577613,13,[13*]OC(=O)NCCCCNC(=N)NC(=O)NC,*OC(=O)NCCCCNC(=N)NC(=O)NC,True,1,True,SINGLE,2026-03-19 06:55:51.467307
8072,validation_extract,ML00001376_frag_10,ML00001376,CHEMBL3577613,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.467525
8073,validation_extract,ML00006772_frag_0,ML00006772,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.535399
8074,validation_extract,ML00006772_frag_1,ML00006772,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:51.535773
8075,validation_extract,ML00000648_frag_0,ML00000648,CHEMBL3827195,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.561305
8076,validation_extract,ML00000648_frag_1,ML00000648,CHEMBL3827195,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.561482
8077,validation_extract,ML00001677_frag_0,ML00001677,CHEMBL1097786,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.585642
8078,validation_extract,ML00001677_frag_1,ML00001677,CHEMBL1097786,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.585821
8079,validation_extract,ML00001677_frag_2,ML00001677,CHEMBL1097786,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.585989
8080,validation_extract,ML00001677_frag_3,ML00001677,CHEMBL1097786,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.586149
8081,validation_extract,ML00001677_frag_4,ML00001677,CHEMBL1097786,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.586307
8082,validation_extract,ML00003090_frag_0,ML00003090,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.622337
8083,validation_extract,ML00003090_frag_1,ML00003090,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.622565
8084,validation_extract,ML00003090_frag_2,ML00003090,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.622774
8085,validation_extract,ML00003090_frag_3,ML00003090,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.623000
8086,validation_extract,ML00003090_frag_4,ML00003090,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.623233
8087,validation_extract,ML00003090_frag_5,ML00003090,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.623448
8088,validation_extract,ML00003090_frag_6,ML00003090,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.623650
8089,validation_extract,ML00003090_frag_7,ML00003090,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.624014
8090,validation_extract,ML00003090_frag_8,ML00003090,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.624223
8091,validation_extract,ML00003090_frag_9,ML00003090,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:51.624571
8092,validation_extract,ML00003090_frag_10,ML00003090,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.624776
8093,validation_extract,ML00003588_frag_0,ML00003588,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.680286
8094,validation_extract,ML00003588_frag_1,ML00003588,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.680525
8095,validation_extract,ML00003588_frag_2,ML00003588,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.680743
8096,validation_extract,ML00003588_frag_3,ML00003588,,7,[7*]=NOCC#Cc1cncnc1,*=NOCC#Cc1cncnc1,True,1,True,DOUBLE,2026-03-19 06:55:51.681115
8097,validation_extract,ML00003588_frag_4,ML00003588,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.681320
8098,validation_extract,ML00003588_frag_5,ML00003588,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.681531
8099,validation_extract,ML00003588_frag_6,ML00003588,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.681744
8100,validation_extract,ML00003588_frag_7,ML00003588,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.682118
8101,validation_extract,ML00003588_frag_8,ML00003588,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.682319
8102,validation_extract,ML00003588_frag_9,ML00003588,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.682524
8103,validation_extract,ML00003588_frag_10,ML00003588,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.682721
8104,validation_extract,ML00008326_frag_0,ML00008326,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.735902
8105,validation_extract,ML00008326_frag_1,ML00008326,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.736070
8106,validation_extract,ML00008326_frag_2,ML00008326,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.736225
8107,validation_extract,ML00008326_frag_3,ML00008326,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.736373
8108,validation_extract,ML00006057_frag_0,ML00006057,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.768162
8109,validation_extract,ML00006057_frag_1,ML00006057,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.768397
8110,validation_extract,ML00006057_frag_2,ML00006057,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.768614
8111,validation_extract,ML00006057_frag_3,ML00006057,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.768826
8112,validation_extract,ML00006057_frag_4,ML00006057,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.769035
8113,validation_extract,ML00006057_frag_5,ML00006057,,7,[7*]=NOCCCCCc1ccccc1,*=NOCCCCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:51.769413
8114,validation_extract,ML00006057_frag_6,ML00006057,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.769631
8115,validation_extract,ML00006057_frag_7,ML00006057,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.769845
8116,validation_extract,ML00006057_frag_8,ML00006057,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.770053
8117,validation_extract,ML00006057_frag_9,ML00006057,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.770427
8118,validation_extract,ML00006057_frag_10,ML00006057,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.770645
8119,validation_extract,ML00006057_frag_11,ML00006057,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:51.771002
8120,validation_extract,ML00006057_frag_12,ML00006057,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.771220
8121,validation_extract,ML00001492_frag_0,ML00001492,CHEMBL264043,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.834039
8122,validation_extract,ML00001492_frag_1,ML00001492,CHEMBL264043,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.834321
8123,validation_extract,ML00001492_frag_2,ML00001492,CHEMBL264043,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.834585
8124,validation_extract,ML00001492_frag_3,ML00001492,CHEMBL264043,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.834815
8125,validation_extract,ML00001492_frag_4,ML00001492,CHEMBL264043,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.835044
8126,validation_extract,ML00001492_frag_5,ML00001492,CHEMBL264043,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.835273
8127,validation_extract,ML00001492_frag_6,ML00001492,CHEMBL264043,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.835513
8128,validation_extract,ML00001492_frag_7,ML00001492,CHEMBL264043,11,[11*]OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.835952
8129,validation_extract,ML00001492_frag_8,ML00001492,CHEMBL264043,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.836188
8130,validation_extract,ML00001492_frag_9,ML00001492,CHEMBL264043,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:51.836561
8131,validation_extract,ML00001492_frag_10,ML00001492,CHEMBL264043,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.836793
8132,validation_extract,ML00005861_frag_0,ML00005861,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.899671
8133,validation_extract,ML00005861_frag_1,ML00005861,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.899962
8134,validation_extract,ML00005861_frag_2,ML00005861,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.900229
8135,validation_extract,ML00005861_frag_3,ML00005861,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.900448
8136,validation_extract,ML00005861_frag_4,ML00005861,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.900665
8137,validation_extract,ML00005861_frag_5,ML00005861,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.900875
8138,validation_extract,ML00005861_frag_6,ML00005861,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:51.901097
8139,validation_extract,ML00005861_frag_7,ML00005861,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.901475
8140,validation_extract,ML00005861_frag_8,ML00005861,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.901695
8141,validation_extract,ML00005861_frag_9,ML00005861,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:51.901908
8142,validation_extract,ML00005861_frag_10,ML00005861,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.902126
8143,validation_extract,ML00005861_frag_11,ML00005861,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.902335
8144,validation_extract,ML00001215_frag_0,ML00001215,CHEMBL1774288,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:51.960480
8145,validation_extract,ML00001215_frag_1,ML00001215,CHEMBL1774288,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.960700
8146,validation_extract,ML00001215_frag_2,ML00001215,CHEMBL1774288,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.960901
8147,validation_extract,ML00001215_frag_3,ML00001215,CHEMBL1774288,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.961104
8148,validation_extract,ML00001215_frag_4,ML00001215,CHEMBL1774288,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.961301
8149,validation_extract,ML00001215_frag_5,ML00001215,CHEMBL1774288,7,[7*]=NOCC=C,*=NOCC=C,True,1,True,DOUBLE,2026-03-19 06:55:51.961546
8150,validation_extract,ML00001215_frag_6,ML00001215,CHEMBL1774288,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.961743
8151,validation_extract,ML00001215_frag_7,ML00001215,CHEMBL1774288,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.961939
8152,validation_extract,ML00001215_frag_8,ML00001215,CHEMBL1774288,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:51.962128
8153,validation_extract,ML00001215_frag_9,ML00001215,CHEMBL1774288,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:51.962493
8154,validation_extract,ML00001215_frag_10,ML00001215,CHEMBL1774288,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.962696
8155,validation_extract,ML00001215_frag_11,ML00001215,CHEMBL1774288,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:51.963043
8156,validation_extract,ML00001215_frag_12,ML00001215,CHEMBL1774288,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:51.963247
8157,validation_extract,ML00006140_frag_0,ML00006140,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.023363
8158,validation_extract,ML00006140_frag_1,ML00006140,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.023624
8159,validation_extract,ML00006140_frag_2,ML00006140,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.023855
8160,validation_extract,ML00006140_frag_3,ML00006140,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.024087
8161,validation_extract,ML00006140_frag_4,ML00006140,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.024307
8162,validation_extract,ML00006140_frag_5,ML00006140,,7,[7*]=NOCCNCCCOCCCNCc1cn(C)c2ccc(F)cc12,*=NOCCNCCCOCCCNCc1cn(C)c2ccc(F)cc12,True,1,True,DOUBLE,2026-03-19 06:55:52.024843
8163,validation_extract,ML00006140_frag_6,ML00006140,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.025080
8164,validation_extract,ML00006140_frag_7,ML00006140,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.025308
8165,validation_extract,ML00006140_frag_8,ML00006140,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.025548
8166,validation_extract,ML00006140_frag_9,ML00006140,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.025933
8167,validation_extract,ML00006140_frag_10,ML00006140,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.026164
8168,validation_extract,ML00006140_frag_11,ML00006140,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.026389
8169,validation_extract,ML00006140_frag_12,ML00006140,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.026613
8170,validation_extract,ML00003496_frag_0,ML00003496,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.089487
8171,validation_extract,ML00003496_frag_1,ML00003496,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.089732
8172,validation_extract,ML00003496_frag_2,ML00003496,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.089958
8173,validation_extract,ML00003496_frag_3,ML00003496,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.090164
8174,validation_extract,ML00003496_frag_4,ML00003496,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.090368
8175,validation_extract,ML00003496_frag_5,ML00003496,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.090572
8176,validation_extract,ML00003496_frag_6,ML00003496,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.090787
8177,validation_extract,ML00003496_frag_7,ML00003496,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:55:52.091166
8178,validation_extract,ML00003496_frag_8,ML00003496,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.091374
8179,validation_extract,ML00003496_frag_9,ML00003496,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.091723
8180,validation_extract,ML00003496_frag_10,ML00003496,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.091928
8181,validation_extract,ML00006048_frag_0,ML00006048,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.148380
8182,validation_extract,ML00006048_frag_1,ML00006048,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.148626
8183,validation_extract,ML00006048_frag_2,ML00006048,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.148854
8184,validation_extract,ML00006048_frag_3,ML00006048,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.149087
8185,validation_extract,ML00006048_frag_4,ML00006048,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.149308
8186,validation_extract,ML00006048_frag_5,ML00006048,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.149536
8187,validation_extract,ML00006048_frag_6,ML00006048,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.149755
8188,validation_extract,ML00006048_frag_7,ML00006048,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.149976
8189,validation_extract,ML00006048_frag_8,ML00006048,,10,[10*]O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.150360
8190,validation_extract,ML00006048_frag_9,ML00006048,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.150739
8191,validation_extract,ML00006048_frag_10,ML00006048,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.150975
8192,validation_extract,ML00006048_frag_11,ML00006048,,13,[13*]O[C@H]1C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.151390
8193,validation_extract,ML00006048_frag_12,ML00006048,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.151619
8194,validation_extract,ML00001081_frag_0,ML00001081,CHEMBL3828524,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.211042
8195,validation_extract,ML00001081_frag_1,ML00001081,CHEMBL3828524,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.211208
8196,validation_extract,ML00009450_frag_0,ML00009450,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.237113
8197,validation_extract,ML00009450_frag_1,ML00009450,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.237323
8198,validation_extract,ML00009450_frag_2,ML00009450,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.237517
8199,validation_extract,ML00009450_frag_3,ML00009450,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.237707
8200,validation_extract,ML00009450_frag_4,ML00009450,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.237894
8201,validation_extract,ML00009450_frag_5,ML00009450,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.238080
8202,validation_extract,ML00009450_frag_6,ML00009450,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.238268
8203,validation_extract,ML00009450_frag_7,ML00009450,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.238453
8204,validation_extract,ML00009450_frag_8,ML00009450,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.238633
8205,validation_extract,ML00009450_frag_9,ML00009450,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.238981
8206,validation_extract,ML00009450_frag_10,ML00009450,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.239174
8207,validation_extract,ML00009450_frag_11,ML00009450,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.239502
8208,validation_extract,ML00009450_frag_12,ML00009450,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.239693
8209,validation_extract,ML00010960_frag_0,ML00010960,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.306979
8210,validation_extract,ML00010960_frag_1,ML00010960,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.307190
8211,validation_extract,ML00010960_frag_2,ML00010960,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.307389
8212,validation_extract,ML00010960_frag_3,ML00010960,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.307581
8213,validation_extract,ML00010960_frag_4,ML00010960,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.307762
8214,validation_extract,ML00010960_frag_5,ML00010960,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.308109
8215,validation_extract,ML00010960_frag_6,ML00010960,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.308290
8216,validation_extract,ML00010960_frag_7,ML00010960,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.308468
8217,validation_extract,ML00010960_frag_8,ML00010960,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.308642
8218,validation_extract,ML00001742_frag_0,ML00001742,CHEMBL557443,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.355835
8219,validation_extract,ML00001742_frag_1,ML00001742,CHEMBL557443,7,[7*]Sc1ccccc1,*Sc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:52.356141
8220,validation_extract,ML00001742_frag_2,ML00001742,CHEMBL557443,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.356326
8221,validation_extract,ML00003625_frag_0,ML00003625,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.387488
8222,validation_extract,ML00003625_frag_1,ML00003625,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.387704
8223,validation_extract,ML00003625_frag_2,ML00003625,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.387884
8224,validation_extract,ML00003625_frag_3,ML00003625,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.388058
8225,validation_extract,ML00003625_frag_4,ML00003625,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.388238
8226,validation_extract,ML00003625_frag_5,ML00003625,,7,[7*]=N,*=N,True,1,True,DOUBLE,2026-03-19 06:55:52.388426
8227,validation_extract,ML00003625_frag_6,ML00003625,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.388612
8228,validation_extract,ML00003625_frag_7,ML00003625,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.388787
8229,validation_extract,ML00003625_frag_8,ML00003625,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.388966
8230,validation_extract,ML00003625_frag_9,ML00003625,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:52.389278
8231,validation_extract,ML00003625_frag_10,ML00003625,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.389472
8232,validation_extract,ML00003625_frag_11,ML00003625,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.389774
8233,validation_extract,ML00003625_frag_12,ML00003625,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.389971
8234,validation_extract,ML00008371_frag_0,ML00008371,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.449454
8235,validation_extract,ML00008371_frag_1,ML00008371,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.449619
8236,validation_extract,ML00002874_frag_0,ML00002874,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.475872
8237,validation_extract,ML00002874_frag_1,ML00002874,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.476137
8238,validation_extract,ML00002874_frag_2,ML00002874,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.476388
8239,validation_extract,ML00002874_frag_3,ML00002874,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.476594
8240,validation_extract,ML00002874_frag_4,ML00002874,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.476794
8241,validation_extract,ML00002874_frag_5,ML00002874,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.476998
8242,validation_extract,ML00002874_frag_6,ML00002874,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.477209
8243,validation_extract,ML00002874_frag_7,ML00002874,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.477567
8244,validation_extract,ML00002874_frag_8,ML00002874,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.477769
8245,validation_extract,ML00002874_frag_9,ML00002874,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.477969
8246,validation_extract,ML00002874_frag_10,ML00002874,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.478165
8247,validation_extract,ML00002610_frag_0,ML00002610,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.540120
8248,validation_extract,ML00002610_frag_1,ML00002610,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.540346
8249,validation_extract,ML00002610_frag_2,ML00002610,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.540553
8250,validation_extract,ML00002610_frag_3,ML00002610,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.540773
8251,validation_extract,ML00002610_frag_4,ML00002610,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.540989
8252,validation_extract,ML00002610_frag_5,ML00002610,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.541196
8253,validation_extract,ML00002610_frag_6,ML00002610,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.541391
8254,validation_extract,ML00002610_frag_7,ML00002610,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:52.541721
8255,validation_extract,ML00002610_frag_8,ML00002610,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.541925
8256,validation_extract,ML00002610_frag_9,ML00002610,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.542242
8257,validation_extract,ML00002610_frag_10,ML00002610,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.542445
8258,validation_extract,ML00002175_frag_0,ML00002175,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.597585
8259,validation_extract,ML00002175_frag_1,ML00002175,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.597804
8260,validation_extract,ML00002175_frag_2,ML00002175,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.598009
8261,validation_extract,ML00002175_frag_3,ML00002175,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.598242
8262,validation_extract,ML00002175_frag_4,ML00002175,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:52.598486
8263,validation_extract,ML00002175_frag_5,ML00002175,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.598686
8264,validation_extract,ML00002175_frag_6,ML00002175,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.598883
8265,validation_extract,ML00002175_frag_7,ML00002175,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.599265
8266,validation_extract,ML00002175_frag_8,ML00002175,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.599469
8267,validation_extract,ML00002175_frag_9,ML00002175,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.599666
8268,validation_extract,ML00002175_frag_10,ML00002175,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.599860
8269,validation_extract,ML00007432_frag_0,ML00007432,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.652116
8270,validation_extract,ML00007432_frag_1,ML00007432,,7,[7*]NCCc1ccccc1,*NCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:52.652411
8271,validation_extract,ML00004388_frag_0,ML00004388,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.689762
8272,validation_extract,ML00004388_frag_1,ML00004388,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.690047
8273,validation_extract,ML00004388_frag_2,ML00004388,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.690312
8274,validation_extract,ML00004388_frag_3,ML00004388,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.690563
8275,validation_extract,ML00004388_frag_4,ML00004388,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.690807
8276,validation_extract,ML00004388_frag_5,ML00004388,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.691050
8277,validation_extract,ML00004388_frag_6,ML00004388,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.691305
8278,validation_extract,ML00004388_frag_7,ML00004388,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.691709
8279,validation_extract,ML00004388_frag_8,ML00004388,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.691954
8280,validation_extract,ML00004388_frag_9,ML00004388,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.692609
8281,validation_extract,ML00004388_frag_10,ML00004388,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.692861
8282,validation_extract,ML00010731_frag_0,ML00010731,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.748928
8283,validation_extract,ML00010731_frag_1,ML00010731,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.749122
8284,validation_extract,ML00010731_frag_2,ML00010731,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.749302
8285,validation_extract,ML00010731_frag_3,ML00010731,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.749482
8286,validation_extract,ML00010731_frag_4,ML00010731,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.749657
8287,validation_extract,ML00010731_frag_5,ML00010731,,7,[7*]=NOCC,*=NOCC,True,1,True,DOUBLE,2026-03-19 06:55:52.749870
8288,validation_extract,ML00010731_frag_6,ML00010731,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.750043
8289,validation_extract,ML00010731_frag_7,ML00010731,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.750213
8290,validation_extract,ML00010731_frag_8,ML00010731,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.750395
8291,validation_extract,ML00010731_frag_9,ML00010731,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.750721
8292,validation_extract,ML00010731_frag_10,ML00010731,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.750899
8293,validation_extract,ML00010731_frag_11,ML00010731,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.751069
8294,validation_extract,ML00002346_frag_0,ML00002346,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.810314
8295,validation_extract,ML00002346_frag_1,ML00002346,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:52.810578
8296,validation_extract,ML00002346_frag_2,ML00002346,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.810878
8297,validation_extract,ML00002346_frag_3,ML00002346,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.811103
8298,validation_extract,ML00002346_frag_4,ML00002346,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.811313
8299,validation_extract,ML00002346_frag_5,ML00002346,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.811523
8300,validation_extract,ML00002346_frag_6,ML00002346,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.811746
8301,validation_extract,ML00002346_frag_7,ML00002346,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.812134
8302,validation_extract,ML00002346_frag_8,ML00002346,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.812346
8303,validation_extract,ML00002346_frag_9,ML00002346,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.812572
8304,validation_extract,ML00002346_frag_10,ML00002346,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.812779
8305,validation_extract,ML00004354_frag_0,ML00004354,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.867568
8306,validation_extract,ML00004354_frag_1,ML00004354,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.867821
8307,validation_extract,ML00004354_frag_2,ML00004354,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.868065
8308,validation_extract,ML00004354_frag_3,ML00004354,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.868271
8309,validation_extract,ML00004354_frag_4,ML00004354,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.868473
8310,validation_extract,ML00004354_frag_5,ML00004354,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.868676
8311,validation_extract,ML00004354_frag_6,ML00004354,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.868891
8312,validation_extract,ML00004354_frag_7,ML00004354,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.869257
8313,validation_extract,ML00004354_frag_8,ML00004354,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.869464
8314,validation_extract,ML00004354_frag_9,ML00004354,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.869665
8315,validation_extract,ML00004354_frag_10,ML00004354,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.869863
8316,validation_extract,ML00002964_frag_0,ML00002964,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.924847
8317,validation_extract,ML00002964_frag_1,ML00002964,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.925078
8318,validation_extract,ML00002964_frag_2,ML00002964,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.925293
8319,validation_extract,ML00002964_frag_3,ML00002964,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.925503
8320,validation_extract,ML00002964_frag_4,ML00002964,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.925716
8321,validation_extract,ML00002964_frag_5,ML00002964,,7,[7*]=NOCCCC,*=NOCCCC,True,1,True,DOUBLE,2026-03-19 06:55:52.925986
8322,validation_extract,ML00002964_frag_6,ML00002964,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.926198
8323,validation_extract,ML00002964_frag_7,ML00002964,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.926399
8324,validation_extract,ML00002964_frag_8,ML00002964,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:52.926601
8325,validation_extract,ML00002964_frag_9,ML00002964,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.926962
8326,validation_extract,ML00002964_frag_10,ML00002964,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.927179
8327,validation_extract,ML00002964_frag_11,ML00002964,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:52.927562
8328,validation_extract,ML00002964_frag_12,ML00002964,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.927772
8329,validation_extract,ML00009543_frag_0,ML00009543,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:52.989359
8330,validation_extract,ML00009543_frag_1,ML00009543,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.989595
8331,validation_extract,ML00009543_frag_2,ML00009543,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.989834
8332,validation_extract,ML00009543_frag_3,ML00009543,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:52.990026
8333,validation_extract,ML00009543_frag_4,ML00009543,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.990222
8334,validation_extract,ML00009543_frag_5,ML00009543,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.990407
8335,validation_extract,ML00009543_frag_6,ML00009543,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:52.990605
8336,validation_extract,ML00009543_frag_7,ML00009543,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:52.990955
8337,validation_extract,ML00009543_frag_8,ML00009543,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.991149
8338,validation_extract,ML00009543_frag_9,ML00009543,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:52.991336
8339,validation_extract,ML00002865_frag_0,ML00002865,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.044297
8340,validation_extract,ML00002865_frag_1,ML00002865,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.044538
8341,validation_extract,ML00002865_frag_2,ML00002865,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.044766
8342,validation_extract,ML00002865_frag_3,ML00002865,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.044989
8343,validation_extract,ML00002865_frag_4,ML00002865,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.045200
8344,validation_extract,ML00002865_frag_5,ML00002865,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:53.045604
8345,validation_extract,ML00002865_frag_6,ML00002865,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.045971
8346,validation_extract,ML00002865_frag_7,ML00002865,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.046188
8347,validation_extract,ML00002865_frag_8,ML00002865,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.046396
8348,validation_extract,ML00002865_frag_9,ML00002865,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.046597
8349,validation_extract,ML00008334_frag_0,ML00008334,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.097394
8350,validation_extract,ML00008334_frag_1,ML00008334,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.097577
8351,validation_extract,ML00008334_frag_2,ML00008334,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.097735
8352,validation_extract,ML00007967_frag_0,ML00007967,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.139183
8353,validation_extract,ML00007967_frag_1,ML00007967,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.139358
8354,validation_extract,ML00007967_frag_2,ML00007967,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.139510
8355,validation_extract,ML00007387_frag_0,ML00007387,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.167883
8356,validation_extract,ML00007387_frag_1,ML00007387,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.168089
8357,validation_extract,ML00007387_frag_2,ML00007387,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.168279
8358,validation_extract,ML00007387_frag_3,ML00007387,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.168447
8359,validation_extract,ML00007387_frag_4,ML00007387,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.168623
8360,validation_extract,ML00007387_frag_5,ML00007387,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.168807
8361,validation_extract,ML00007387_frag_6,ML00007387,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.168977
8362,validation_extract,ML00007387_frag_7,ML00007387,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.169143
8363,validation_extract,ML00007387_frag_8,ML00007387,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.169470
8364,validation_extract,ML00007387_frag_9,ML00007387,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.169649
8365,validation_extract,ML00003559_frag_0,ML00003559,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.220469
8366,validation_extract,ML00003559_frag_1,ML00003559,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.220737
8367,validation_extract,ML00003559_frag_2,ML00003559,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.220980
8368,validation_extract,ML00003559_frag_3,ML00003559,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.221184
8369,validation_extract,ML00003559_frag_4,ML00003559,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.221389
8370,validation_extract,ML00003559_frag_5,ML00003559,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.221588
8371,validation_extract,ML00003559_frag_6,ML00003559,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:53.221798
8372,validation_extract,ML00003559_frag_7,ML00003559,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.222165
8373,validation_extract,ML00003559_frag_8,ML00003559,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.222368
8374,validation_extract,ML00003559_frag_9,ML00003559,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.222565
8375,validation_extract,ML00007395_frag_0,ML00007395,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.272729
8376,validation_extract,ML00007395_frag_1,ML00007395,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.272914
8377,validation_extract,ML00003515_frag_0,ML00003515,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.298620
8378,validation_extract,ML00003515_frag_1,ML00003515,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.298835
8379,validation_extract,ML00003515_frag_2,ML00003515,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.299036
8380,validation_extract,ML00003515_frag_3,ML00003515,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.299228
8381,validation_extract,ML00003515_frag_4,ML00003515,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.299418
8382,validation_extract,ML00003515_frag_5,ML00003515,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.299606
8383,validation_extract,ML00003515_frag_6,ML00003515,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.299792
8384,validation_extract,ML00003515_frag_7,ML00003515,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.299979
8385,validation_extract,ML00003515_frag_8,ML00003515,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:53.300179
8386,validation_extract,ML00003515_frag_9,ML00003515,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.300524
8387,validation_extract,ML00003515_frag_10,ML00003515,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.300718
8388,validation_extract,ML00003515_frag_11,ML00003515,,13,[13*]OCC(=O)NCc1ccc(F)cc1,*OCC(=O)NCc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:55:53.301055
8389,validation_extract,ML00003515_frag_12,ML00003515,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.301261
8390,validation_extract,ML00001406_frag_0,ML00001406,CHEMBL1256540,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.364619
8391,validation_extract,ML00001406_frag_1,ML00001406,CHEMBL1256540,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.364835
8392,validation_extract,ML00001406_frag_2,ML00001406,CHEMBL1256540,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.365037
8393,validation_extract,ML00001406_frag_3,ML00001406,CHEMBL1256540,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.365239
8394,validation_extract,ML00001406_frag_4,ML00001406,CHEMBL1256540,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.365446
8395,validation_extract,ML00001406_frag_5,ML00001406,CHEMBL1256540,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.365639
8396,validation_extract,ML00001406_frag_6,ML00001406,CHEMBL1256540,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.365833
8397,validation_extract,ML00001406_frag_7,ML00001406,CHEMBL1256540,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.366029
8398,validation_extract,ML00001406_frag_8,ML00001406,CHEMBL1256540,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.366222
8399,validation_extract,ML00001406_frag_9,ML00001406,CHEMBL1256540,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2COC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2COC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.366623
8400,validation_extract,ML00001406_frag_10,ML00001406,CHEMBL1256540,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.366825
8401,validation_extract,ML00001406_frag_11,ML00001406,CHEMBL1256540,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.367171
8402,validation_extract,ML00001406_frag_12,ML00001406,CHEMBL1256540,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.367371
8403,validation_extract,ML00006474_frag_0,ML00006474,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.428910
8404,validation_extract,ML00006474_frag_1,ML00006474,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.429150
8405,validation_extract,ML00006474_frag_2,ML00006474,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.429392
8406,validation_extract,ML00006474_frag_3,ML00006474,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.429602
8407,validation_extract,ML00006474_frag_4,ML00006474,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.429810
8408,validation_extract,ML00006474_frag_5,ML00006474,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.430016
8409,validation_extract,ML00006474_frag_6,ML00006474,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.430221
8410,validation_extract,ML00006474_frag_7,ML00006474,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.430422
8411,validation_extract,ML00006474_frag_8,ML00006474,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:53.430662
8412,validation_extract,ML00006474_frag_9,ML00006474,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.431036
8413,validation_extract,ML00006474_frag_10,ML00006474,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.431266
8414,validation_extract,ML00006474_frag_11,ML00006474,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.431748
8415,validation_extract,ML00006474_frag_12,ML00006474,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.431973
8416,validation_extract,ML00009017_frag_0,ML00009017,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.514001
8417,validation_extract,ML00009017_frag_1,ML00009017,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.514210
8418,validation_extract,ML00009017_frag_2,ML00009017,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.514404
8419,validation_extract,ML00009017_frag_3,ML00009017,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.514597
8420,validation_extract,ML00009017_frag_4,ML00009017,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.514790
8421,validation_extract,ML00009017_frag_5,ML00009017,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.514989
8422,validation_extract,ML00009017_frag_6,ML00009017,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.515334
8423,validation_extract,ML00009017_frag_7,ML00009017,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.515531
8424,validation_extract,ML00009017_frag_8,ML00009017,,13,[13*]O[C@@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.515860
8425,validation_extract,ML00009017_frag_9,ML00009017,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.516049
8426,validation_extract,ML00009565_frag_0,ML00009565,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.568355
8427,validation_extract,ML00009565_frag_1,ML00009565,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.568567
8428,validation_extract,ML00009565_frag_2,ML00009565,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.568762
8429,validation_extract,ML00009565_frag_3,ML00009565,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.568951
8430,validation_extract,ML00009565_frag_4,ML00009565,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.569138
8431,validation_extract,ML00009565_frag_5,ML00009565,,7,[7*]=NOCCN1CCCCC1,*=NOCCN1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:53.569450
8432,validation_extract,ML00009565_frag_6,ML00009565,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.569643
8433,validation_extract,ML00009565_frag_7,ML00009565,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.569831
8434,validation_extract,ML00009565_frag_8,ML00009565,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:53.570028
8435,validation_extract,ML00009565_frag_9,ML00009565,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.570372
8436,validation_extract,ML00009565_frag_10,ML00009565,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.570565
8437,validation_extract,ML00009565_frag_11,ML00009565,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.570752
8438,validation_extract,ML00009565_frag_12,ML00009565,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.570935
8439,validation_extract,ML00001768_frag_0,ML00001768,CHEMBL560066,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.640241
8440,validation_extract,ML00001768_frag_1,ML00001768,CHEMBL560066,11,[11*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:53.640968
8441,validation_extract,ML00001573_frag_0,ML00001573,CHEMBL1269441,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.670666
8442,validation_extract,ML00001573_frag_1,ML00001573,CHEMBL1269441,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.670902
8443,validation_extract,ML00001573_frag_2,ML00001573,CHEMBL1269441,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.671116
8444,validation_extract,ML00001573_frag_3,ML00001573,CHEMBL1269441,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.671326
8445,validation_extract,ML00001573_frag_4,ML00001573,CHEMBL1269441,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.671532
8446,validation_extract,ML00001573_frag_5,ML00001573,CHEMBL1269441,7,[7*]OCCNC(=O)NCC,*OCCNC(=O)NCC,True,1,True,SINGLE,2026-03-19 06:55:53.671826
8447,validation_extract,ML00001573_frag_6,ML00001573,CHEMBL1269441,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.672039
8448,validation_extract,ML00001573_frag_7,ML00001573,CHEMBL1269441,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.672250
8449,validation_extract,ML00001573_frag_8,ML00001573,CHEMBL1269441,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.672455
8450,validation_extract,ML00001573_frag_9,ML00001573,CHEMBL1269441,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.672858
8451,validation_extract,ML00001573_frag_10,ML00001573,CHEMBL1269441,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.673071
8452,validation_extract,ML00001573_frag_11,ML00001573,CHEMBL1269441,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.673428
8453,validation_extract,ML00001573_frag_12,ML00001573,CHEMBL1269441,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.673641
8454,validation_extract,ML00008742_frag_0,ML00008742,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:53.741917
8455,validation_extract,ML00002603_frag_0,ML00002603,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.766395
8456,validation_extract,ML00002603_frag_1,ML00002603,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.766701
8457,validation_extract,ML00002603_frag_2,ML00002603,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.766942
8458,validation_extract,ML00002603_frag_3,ML00002603,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.767348
8459,validation_extract,ML00002603_frag_4,ML00002603,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.767590
8460,validation_extract,ML00002603_frag_5,ML00002603,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:53.767895
8461,validation_extract,ML00002603_frag_6,ML00002603,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.768110
8462,validation_extract,ML00002603_frag_7,ML00002603,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.768325
8463,validation_extract,ML00002603_frag_8,ML00002603,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.768533
8464,validation_extract,ML00002603_frag_9,ML00002603,,11,[11*]O[C@@H]1OC(C)CC(N(C)C)C1O,*O[C@@H]1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:53.769083
8465,validation_extract,ML00002603_frag_10,ML00002603,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.769334
8466,validation_extract,ML00002603_frag_11,ML00002603,,13,[13*]O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,*O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.769720
8467,validation_extract,ML00002603_frag_12,ML00002603,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.769944
8468,validation_extract,ML00004162_frag_0,ML00004162,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:53.844499
8469,validation_extract,ML00004162_frag_1,ML00004162,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.844739
8470,validation_extract,ML00004162_frag_2,ML00004162,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.844951
8471,validation_extract,ML00004162_frag_3,ML00004162,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.845155
8472,validation_extract,ML00004162_frag_4,ML00004162,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.845358
8473,validation_extract,ML00004162_frag_5,ML00004162,,7,[7*]=NOCC,*=NOCC,True,1,True,DOUBLE,2026-03-19 06:55:53.845609
8474,validation_extract,ML00004162_frag_6,ML00004162,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.845814
8475,validation_extract,ML00004162_frag_7,ML00004162,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.846018
8476,validation_extract,ML00004162_frag_8,ML00004162,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.846219
8477,validation_extract,ML00004162_frag_9,ML00004162,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.846596
8478,validation_extract,ML00004162_frag_10,ML00004162,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.846804
8479,validation_extract,ML00004162_frag_11,ML00004162,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.847157
8480,validation_extract,ML00004162_frag_12,ML00004162,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.847364
8481,validation_extract,ML00008899_frag_0,ML00008899,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.927747
8482,validation_extract,ML00008899_frag_1,ML00008899,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.927976
8483,validation_extract,ML00008899_frag_2,ML00008899,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:53.928182
8484,validation_extract,ML00008899_frag_3,ML00008899,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.928380
8485,validation_extract,ML00008899_frag_4,ML00008899,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.928593
8486,validation_extract,ML00008899_frag_5,ML00008899,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.928810
8487,validation_extract,ML00008899_frag_6,ML00008899,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:55:53.929203
8488,validation_extract,ML00008899_frag_7,ML00008899,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.929401
8489,validation_extract,ML00008899_frag_8,ML00008899,,13,[13*]O[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:53.929737
8490,validation_extract,ML00008899_frag_9,ML00008899,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.929933
8491,validation_extract,ML00010812_frag_0,ML00010812,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:53.983003
8492,validation_extract,ML00010812_frag_1,ML00010812,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:53.983210
8493,validation_extract,ML00005966_frag_0,ML00005966,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.011527
8494,validation_extract,ML00005966_frag_1,ML00005966,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.011784
8495,validation_extract,ML00005966_frag_2,ML00005966,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.012012
8496,validation_extract,ML00005966_frag_3,ML00005966,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.012248
8497,validation_extract,ML00005966_frag_4,ML00005966,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.012460
8498,validation_extract,ML00005966_frag_5,ML00005966,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.012674
8499,validation_extract,ML00005966_frag_6,ML00005966,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.012883
8500,validation_extract,ML00005966_frag_7,ML00005966,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.013095
8501,validation_extract,ML00005966_frag_8,ML00005966,,10,[10*]OC1CC(N(C)C)C(O)C(C)O1,*OC1CC(N(C)C)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.013444
8502,validation_extract,ML00005966_frag_9,ML00005966,,11,[11*]OC1OC(C)C[C@H](N(C)C)C1O,*OC1OC(C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:54.013803
8503,validation_extract,ML00005966_frag_10,ML00005966,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.014024
8504,validation_extract,ML00005966_frag_11,ML00005966,,13,[13*]OC1C[C@@](C)(O)C(O)[C@H](C)O1,*OC1C[C@@](C)(O)C(O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.014367
8505,validation_extract,ML00005966_frag_12,ML00005966,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.014582
8506,validation_extract,ML00003254_frag_0,ML00003254,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.078999
8507,validation_extract,ML00003254_frag_1,ML00003254,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.079272
8508,validation_extract,ML00003254_frag_2,ML00003254,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.079527
8509,validation_extract,ML00003254_frag_3,ML00003254,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.079741
8510,validation_extract,ML00003254_frag_4,ML00003254,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.079948
8511,validation_extract,ML00003254_frag_5,ML00003254,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.080154
8512,validation_extract,ML00003254_frag_6,ML00003254,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:54.080372
8513,validation_extract,ML00003254_frag_7,ML00003254,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.080745
8514,validation_extract,ML00003254_frag_8,ML00003254,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.080957
8515,validation_extract,ML00003254_frag_9,ML00003254,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.081161
8516,validation_extract,ML00004228_frag_0,ML00004228,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.135242
8517,validation_extract,ML00004228_frag_1,ML00004228,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.135480
8518,validation_extract,ML00004228_frag_2,ML00004228,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.135695
8519,validation_extract,ML00004228_frag_3,ML00004228,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.135940
8520,validation_extract,ML00004228_frag_4,ML00004228,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:54.136195
8521,validation_extract,ML00004228_frag_5,ML00004228,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.136406
8522,validation_extract,ML00004228_frag_6,ML00004228,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.136620
8523,validation_extract,ML00004228_frag_7,ML00004228,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.137124
8524,validation_extract,ML00004228_frag_8,ML00004228,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.137376
8525,validation_extract,ML00004228_frag_9,ML00004228,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.137610
8526,validation_extract,ML00004228_frag_10,ML00004228,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.137830
8527,validation_extract,ML00002471_frag_0,ML00002471,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.201673
8528,validation_extract,ML00002471_frag_1,ML00002471,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.201912
8529,validation_extract,ML00002471_frag_2,ML00002471,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.202126
8530,validation_extract,ML00002471_frag_3,ML00002471,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.202332
8531,validation_extract,ML00002471_frag_4,ML00002471,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.202537
8532,validation_extract,ML00002471_frag_5,ML00002471,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.202742
8533,validation_extract,ML00002471_frag_6,ML00002471,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.202944
8534,validation_extract,ML00002471_frag_7,ML00002471,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.203148
8535,validation_extract,ML00002471_frag_8,ML00002471,,10,[10*]OCCNCc1ccnc2ccccc12,*OCCNCc1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:55:54.203556
8536,validation_extract,ML00002471_frag_9,ML00002471,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.204103
8537,validation_extract,ML00002471_frag_10,ML00002471,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.204358
8538,validation_extract,ML00002471_frag_11,ML00002471,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.204574
8539,validation_extract,ML00002471_frag_12,ML00002471,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.204784
8540,validation_extract,ML00004171_frag_0,ML00004171,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.269638
8541,validation_extract,ML00004171_frag_1,ML00004171,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.269863
8542,validation_extract,ML00004171_frag_2,ML00004171,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.270061
8543,validation_extract,ML00004171_frag_3,ML00004171,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.270259
8544,validation_extract,ML00004171_frag_4,ML00004171,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.270446
8545,validation_extract,ML00004171_frag_5,ML00004171,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.270634
8546,validation_extract,ML00004171_frag_6,ML00004171,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.270826
8547,validation_extract,ML00004171_frag_7,ML00004171,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.271005
8548,validation_extract,ML00004171_frag_8,ML00004171,,10,[10*]OC/C=N/O,*OC/C=N/O,True,1,True,SINGLE,2026-03-19 06:55:54.271251
8549,validation_extract,ML00004171_frag_9,ML00004171,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.271590
8550,validation_extract,ML00004171_frag_10,ML00004171,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.271792
8551,validation_extract,ML00004171_frag_11,ML00004171,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.272121
8552,validation_extract,ML00004171_frag_12,ML00004171,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.272319
8553,validation_extract,ML00010199_frag_0,ML00010199,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.333719
8554,validation_extract,ML00010199_frag_1,ML00010199,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.333911
8555,validation_extract,ML00004161_frag_0,ML00004161,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.368563
8556,validation_extract,ML00004161_frag_1,ML00004161,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.368783
8557,validation_extract,ML00004161_frag_2,ML00004161,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.368984
8558,validation_extract,ML00004161_frag_3,ML00004161,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.369184
8559,validation_extract,ML00004161_frag_4,ML00004161,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.369380
8560,validation_extract,ML00004161_frag_5,ML00004161,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.369574
8561,validation_extract,ML00004161_frag_6,ML00004161,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.369768
8562,validation_extract,ML00004161_frag_7,ML00004161,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.369976
8563,validation_extract,ML00004161_frag_8,ML00004161,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.370171
8564,validation_extract,ML00004161_frag_9,ML00004161,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(=O)NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(=O)NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.370646
8565,validation_extract,ML00004161_frag_10,ML00004161,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.370864
8566,validation_extract,ML00004161_frag_11,ML00004161,,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.371197
8567,validation_extract,ML00004161_frag_12,ML00004161,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.371401
8568,validation_extract,ML00005631_frag_0,ML00005631,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.433949
8569,validation_extract,ML00005631_frag_1,ML00005631,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.434205
8570,validation_extract,ML00005631_frag_2,ML00005631,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.434446
8571,validation_extract,ML00005631_frag_3,ML00005631,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.434661
8572,validation_extract,ML00005631_frag_4,ML00005631,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.434873
8573,validation_extract,ML00005631_frag_5,ML00005631,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.435084
8574,validation_extract,ML00005631_frag_6,ML00005631,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:54.435493
8575,validation_extract,ML00005631_frag_7,ML00005631,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.435861
8576,validation_extract,ML00005631_frag_8,ML00005631,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.436078
8577,validation_extract,ML00005631_frag_9,ML00005631,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.436286
8578,validation_extract,ML00005631_frag_10,ML00005631,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.436492
8579,validation_extract,ML00002344_frag_0,ML00002344,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.497558
8580,validation_extract,ML00002344_frag_1,ML00002344,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.497839
8581,validation_extract,ML00002344_frag_2,ML00002344,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.498097
8582,validation_extract,ML00002344_frag_3,ML00002344,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.498318
8583,validation_extract,ML00002344_frag_4,ML00002344,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.498530
8584,validation_extract,ML00002344_frag_5,ML00002344,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.498748
8585,validation_extract,ML00002344_frag_6,ML00002344,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:54.498971
8586,validation_extract,ML00002344_frag_7,ML00002344,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.499354
8587,validation_extract,ML00002344_frag_8,ML00002344,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.499582
8588,validation_extract,ML00002344_frag_9,ML00002344,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.499805
8589,validation_extract,ML00002344_frag_10,ML00002344,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.500009
8590,validation_extract,ML00006139_frag_0,ML00006139,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.554883
8591,validation_extract,ML00006139_frag_1,ML00006139,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.555121
8592,validation_extract,ML00006139_frag_2,ML00006139,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.555345
8593,validation_extract,ML00006139_frag_3,ML00006139,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.555568
8594,validation_extract,ML00006139_frag_4,ML00006139,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.555782
8595,validation_extract,ML00006139_frag_5,ML00006139,,7,[7*]=NOCCCc1ccccc1,*=NOCCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:55:54.556143
8596,validation_extract,ML00006139_frag_6,ML00006139,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.556374
8597,validation_extract,ML00006139_frag_7,ML00006139,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.556589
8598,validation_extract,ML00006139_frag_8,ML00006139,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.556806
8599,validation_extract,ML00006139_frag_9,ML00006139,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.557174
8600,validation_extract,ML00006139_frag_10,ML00006139,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.557394
8601,validation_extract,ML00006139_frag_11,ML00006139,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.557780
8602,validation_extract,ML00006139_frag_12,ML00006139,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.558000
8603,validation_extract,ML00007922_frag_0,ML00007922,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.617591
8604,validation_extract,ML00007922_frag_1,ML00007922,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.617764
8605,validation_extract,ML00006354_frag_0,ML00006354,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.646007
8606,validation_extract,ML00006354_frag_1,ML00006354,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.646262
8607,validation_extract,ML00006354_frag_2,ML00006354,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.646517
8608,validation_extract,ML00006354_frag_3,ML00006354,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.646749
8609,validation_extract,ML00006354_frag_4,ML00006354,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.646975
8610,validation_extract,ML00006354_frag_5,ML00006354,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.647190
8611,validation_extract,ML00006354_frag_6,ML00006354,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:54.647429
8612,validation_extract,ML00006354_frag_7,ML00006354,,11,[11*]OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.647863
8613,validation_extract,ML00006354_frag_8,ML00006354,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.648086
8614,validation_extract,ML00006354_frag_9,ML00006354,,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:55:54.648440
8615,validation_extract,ML00006354_frag_10,ML00006354,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.648661
8616,validation_extract,ML00001497_frag_0,ML00001497,CHEMBL567808,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.705217
8617,validation_extract,ML00001497_frag_1,ML00001497,CHEMBL567808,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.705457
8618,validation_extract,ML00001497_frag_2,ML00001497,CHEMBL567808,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.705685
8619,validation_extract,ML00001497_frag_3,ML00001497,CHEMBL567808,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.705915
8620,validation_extract,ML00001497_frag_4,ML00001497,CHEMBL567808,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.706142
8621,validation_extract,ML00001497_frag_5,ML00001497,CHEMBL567808,7,[7*]OCc1cccc(C(=O)NC)c1,*OCc1cccc(C(=O)NC)c1,True,1,True,SINGLE,2026-03-19 06:55:54.706527
8622,validation_extract,ML00001497_frag_6,ML00001497,CHEMBL567808,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.706760
8623,validation_extract,ML00001497_frag_7,ML00001497,CHEMBL567808,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.706988
8624,validation_extract,ML00001497_frag_8,ML00001497,CHEMBL567808,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.707208
8625,validation_extract,ML00001497_frag_9,ML00001497,CHEMBL567808,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.707623
8626,validation_extract,ML00001497_frag_10,ML00001497,CHEMBL567808,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.707850
8627,validation_extract,ML00001497_frag_11,ML00001497,CHEMBL567808,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.708249
8628,validation_extract,ML00001497_frag_12,ML00001497,CHEMBL567808,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.708488
8629,validation_extract,ML00004244_frag_0,ML00004244,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.770093
8630,validation_extract,ML00004244_frag_1,ML00004244,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.770348
8631,validation_extract,ML00004244_frag_2,ML00004244,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.770590
8632,validation_extract,ML00004244_frag_3,ML00004244,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.770795
8633,validation_extract,ML00004244_frag_4,ML00004244,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.770992
8634,validation_extract,ML00004244_frag_5,ML00004244,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.771190
8635,validation_extract,ML00004244_frag_6,ML00004244,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:54.771398
8636,validation_extract,ML00004244_frag_7,ML00004244,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.771757
8637,validation_extract,ML00004244_frag_8,ML00004244,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.771968
8638,validation_extract,ML00004244_frag_9,ML00004244,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.772168
8639,validation_extract,ML00006247_frag_0,ML00006247,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.830324
8640,validation_extract,ML00006247_frag_1,ML00006247,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.830568
8641,validation_extract,ML00006247_frag_2,ML00006247,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.830814
8642,validation_extract,ML00006247_frag_3,ML00006247,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.831041
8643,validation_extract,ML00006247_frag_4,ML00006247,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.831273
8644,validation_extract,ML00006247_frag_5,ML00006247,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.831498
8645,validation_extract,ML00006247_frag_6,ML00006247,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.831734
8646,validation_extract,ML00006247_frag_7,ML00006247,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.831958
8647,validation_extract,ML00006247_frag_8,ML00006247,,10,[10*]O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.832354
8648,validation_extract,ML00006247_frag_9,ML00006247,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.832734
8649,validation_extract,ML00006247_frag_10,ML00006247,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.832973
8650,validation_extract,ML00006247_frag_11,ML00006247,,13,[13*]O[C@H]1C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.833415
8651,validation_extract,ML00006247_frag_12,ML00006247,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.833656
8652,validation_extract,ML00001783_frag_0,ML00001783,CHEMBL3974111,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.893672
8653,validation_extract,ML00001783_frag_1,ML00001783,CHEMBL3974111,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.893859
8654,validation_extract,ML00001783_frag_2,ML00001783,CHEMBL3974111,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.894031
8655,validation_extract,ML00001783_frag_3,ML00001783,CHEMBL3974111,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.894190
8656,validation_extract,ML00001783_frag_4,ML00001783,CHEMBL3974111,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.894353
8657,validation_extract,ML00005687_frag_0,ML00005687,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.929076
8658,validation_extract,ML00005687_frag_1,ML00005687,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.929323
8659,validation_extract,ML00005687_frag_2,ML00005687,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.929553
8660,validation_extract,ML00005687_frag_3,ML00005687,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.929776
8661,validation_extract,ML00005687_frag_4,ML00005687,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.929984
8662,validation_extract,ML00005687_frag_5,ML00005687,,10,[10*]OCC#Cc1ccc(-c2ccccn2)cc1,*OCC#Cc1ccc(-c2ccccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:54.930388
8663,validation_extract,ML00005687_frag_6,ML00005687,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.930756
8664,validation_extract,ML00005687_frag_7,ML00005687,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.930975
8665,validation_extract,ML00005687_frag_8,ML00005687,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:54.931183
8666,validation_extract,ML00005687_frag_9,ML00005687,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.931386
8667,validation_extract,ML00001240_frag_0,ML00001240,CHEMBL1256543,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:54.983621
8668,validation_extract,ML00001240_frag_1,ML00001240,CHEMBL1256543,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.983839
8669,validation_extract,ML00001240_frag_2,ML00001240,CHEMBL1256543,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.984041
8670,validation_extract,ML00001240_frag_3,ML00001240,CHEMBL1256543,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.984236
8671,validation_extract,ML00001240_frag_4,ML00001240,CHEMBL1256543,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.984431
8672,validation_extract,ML00001240_frag_5,ML00001240,CHEMBL1256543,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.984624
8673,validation_extract,ML00001240_frag_6,ML00001240,CHEMBL1256543,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.984816
8674,validation_extract,ML00001240_frag_7,ML00001240,CHEMBL1256543,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.985013
8675,validation_extract,ML00001240_frag_8,ML00001240,CHEMBL1256543,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:54.985200
8676,validation_extract,ML00001240_frag_9,ML00001240,CHEMBL1256543,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCOC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCOC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:54.985576
8677,validation_extract,ML00001240_frag_10,ML00001240,CHEMBL1256543,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.985774
8678,validation_extract,ML00001240_frag_11,ML00001240,CHEMBL1256543,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:54.986114
8679,validation_extract,ML00001240_frag_12,ML00001240,CHEMBL1256543,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:54.986310
8680,validation_extract,ML00002467_frag_0,ML00002467,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.047317
8681,validation_extract,ML00002467_frag_1,ML00002467,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.047540
8682,validation_extract,ML00002467_frag_2,ML00002467,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.047747
8683,validation_extract,ML00002467_frag_3,ML00002467,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.047981
8684,validation_extract,ML00002467_frag_4,ML00002467,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:55.048228
8685,validation_extract,ML00002467_frag_5,ML00002467,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.048429
8686,validation_extract,ML00002467_frag_6,ML00002467,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.048628
8687,validation_extract,ML00002467_frag_7,ML00002467,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.049122
8688,validation_extract,ML00002467_frag_8,ML00002467,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.049360
8689,validation_extract,ML00002467_frag_9,ML00002467,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.049566
8690,validation_extract,ML00002467_frag_10,ML00002467,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.049756
8691,validation_extract,ML00009404_frag_0,ML00009404,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.105350
8692,validation_extract,ML00009404_frag_1,ML00009404,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.105567
8693,validation_extract,ML00009404_frag_2,ML00009404,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.105765
8694,validation_extract,ML00009404_frag_3,ML00009404,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.105960
8695,validation_extract,ML00009404_frag_4,ML00009404,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.106150
8696,validation_extract,ML00009404_frag_5,ML00009404,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.106344
8697,validation_extract,ML00009404_frag_6,ML00009404,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.106536
8698,validation_extract,ML00009404_frag_7,ML00009404,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.106736
8699,validation_extract,ML00009404_frag_8,ML00009404,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:55.106942
8700,validation_extract,ML00009404_frag_9,ML00009404,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:55.107290
8701,validation_extract,ML00009404_frag_10,ML00009404,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.107491
8702,validation_extract,ML00009404_frag_11,ML00009404,,13,[13*]OC(=O)c1ccc([N+](=O)[O-])cc1,*OC(=O)c1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:55:55.107833
8703,validation_extract,ML00009404_frag_12,ML00009404,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.108032
8704,validation_extract,ML00003845_frag_0,ML00003845,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.182613
8705,validation_extract,ML00003845_frag_1,ML00003845,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.182832
8706,validation_extract,ML00003845_frag_2,ML00003845,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.183035
8707,validation_extract,ML00003845_frag_3,ML00003845,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.183237
8708,validation_extract,ML00003845_frag_4,ML00003845,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.183431
8709,validation_extract,ML00003845_frag_5,ML00003845,,7,[7*]NCCOC,*NCCOC,True,1,True,SINGLE,2026-03-19 06:55:55.183669
8710,validation_extract,ML00003845_frag_6,ML00003845,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.183865
8711,validation_extract,ML00003845_frag_7,ML00003845,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.184061
8712,validation_extract,ML00003845_frag_8,ML00003845,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.184249
8713,validation_extract,ML00003845_frag_9,ML00003845,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.184607
8714,validation_extract,ML00003845_frag_10,ML00003845,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.184807
8715,validation_extract,ML00003845_frag_11,ML00003845,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:55.185146
8716,validation_extract,ML00003845_frag_12,ML00003845,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.185344
8717,validation_extract,ML00009507_frag_0,ML00009507,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.247289
8718,validation_extract,ML00009507_frag_1,ML00009507,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.247525
8719,validation_extract,ML00009507_frag_2,ML00009507,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.247749
8720,validation_extract,ML00009507_frag_3,ML00009507,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.247941
8721,validation_extract,ML00009507_frag_4,ML00009507,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.248131
8722,validation_extract,ML00009507_frag_5,ML00009507,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.248320
8723,validation_extract,ML00009507_frag_6,ML00009507,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:55.248520
8724,validation_extract,ML00009507_frag_7,ML00009507,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.248865
8725,validation_extract,ML00009507_frag_8,ML00009507,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.249059
8726,validation_extract,ML00009507_frag_9,ML00009507,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.249253
8727,validation_extract,ML00007448_frag_0,ML00007448,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.303827
8728,validation_extract,ML00007448_frag_1,ML00007448,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.304012
8729,validation_extract,ML00006208_frag_0,ML00006208,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.331938
8730,validation_extract,ML00006208_frag_1,ML00006208,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.332184
8731,validation_extract,ML00006208_frag_2,ML00006208,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.332409
8732,validation_extract,ML00006208_frag_3,ML00006208,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.332653
8733,validation_extract,ML00006208_frag_4,ML00006208,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.332872
8734,validation_extract,ML00006208_frag_5,ML00006208,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.333087
8735,validation_extract,ML00006208_frag_6,ML00006208,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.333315
8736,validation_extract,ML00006208_frag_7,ML00006208,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.333538
8737,validation_extract,ML00006208_frag_8,ML00006208,,10,[10*]OC/C=C/c1cccc2ccccc12,*OC/C=C/c1cccc2ccccc12,True,1,True,SINGLE,2026-03-19 06:55:55.333981
8738,validation_extract,ML00006208_frag_9,ML00006208,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.334367
8739,validation_extract,ML00006208_frag_10,ML00006208,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.334598
8740,validation_extract,ML00006208_frag_11,ML00006208,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:55.334967
8741,validation_extract,ML00006208_frag_12,ML00006208,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.335193
8742,validation_extract,ML00000245_frag_0,ML00000245,CHEMBL1384853,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.396033
8743,validation_extract,ML00000245_frag_1,ML00000245,CHEMBL1384853,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.396211
8744,validation_extract,ML00010186_frag_0,ML00010186,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.420381
8745,validation_extract,ML00010186_frag_1,ML00010186,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.420570
8746,validation_extract,ML00007700_frag_0,ML00007700,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.452079
8747,validation_extract,ML00007700_frag_1,ML00007700,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.452250
8748,validation_extract,ML00007700_frag_2,ML00007700,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.452409
8749,validation_extract,ML00002365_frag_0,ML00002365,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.481139
8750,validation_extract,ML00002365_frag_1,ML00002365,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.481370
8751,validation_extract,ML00002365_frag_2,ML00002365,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.481581
8752,validation_extract,ML00002365_frag_3,ML00002365,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.481832
8753,validation_extract,ML00002365_frag_4,ML00002365,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:55.482090
8754,validation_extract,ML00002365_frag_5,ML00002365,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.482299
8755,validation_extract,ML00002365_frag_6,ML00002365,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.482507
8756,validation_extract,ML00002365_frag_7,ML00002365,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.482910
8757,validation_extract,ML00002365_frag_8,ML00002365,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.483122
8758,validation_extract,ML00002365_frag_9,ML00002365,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.483328
8759,validation_extract,ML00002365_frag_10,ML00002365,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.483531
8760,validation_extract,ML00010758_frag_0,ML00010758,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.537743
8761,validation_extract,ML00010758_frag_1,ML00010758,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.537954
8762,validation_extract,ML00010758_frag_2,ML00010758,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.538155
8763,validation_extract,ML00010758_frag_3,ML00010758,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:55:55.538355
8764,validation_extract,ML00010758_frag_4,ML00010758,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.538538
8765,validation_extract,ML00010758_frag_5,ML00010758,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.538716
8766,validation_extract,ML00010758_frag_6,ML00010758,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:55.538903
8767,validation_extract,ML00010758_frag_7,ML00010758,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.539251
8768,validation_extract,ML00010758_frag_8,ML00010758,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.539435
8769,validation_extract,ML00010758_frag_9,ML00010758,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.539613
8770,validation_extract,ML00010758_frag_10,ML00010758,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.539791
8771,validation_extract,ML00001316_frag_0,ML00001316,CHEMBL1512198,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.594982
8772,validation_extract,ML00001316_frag_1,ML00001316,CHEMBL1512198,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.595208
8773,validation_extract,ML00001316_frag_2,ML00001316,CHEMBL1512198,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.595416
8774,validation_extract,ML00001316_frag_3,ML00001316,CHEMBL1512198,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.595618
8775,validation_extract,ML00001316_frag_4,ML00001316,CHEMBL1512198,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.595815
8776,validation_extract,ML00001316_frag_5,ML00001316,CHEMBL1512198,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:55.596087
8777,validation_extract,ML00001316_frag_6,ML00001316,CHEMBL1512198,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.596287
8778,validation_extract,ML00001316_frag_7,ML00001316,CHEMBL1512198,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.596485
8779,validation_extract,ML00001316_frag_8,ML00001316,CHEMBL1512198,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.596677
8780,validation_extract,ML00001316_frag_9,ML00001316,CHEMBL1512198,11,[11*]O[C@@H]1OC(C)CC(N(C)C)C1O,*O[C@@H]1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:55.597023
8781,validation_extract,ML00001316_frag_10,ML00001316,CHEMBL1512198,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.597222
8782,validation_extract,ML00001316_frag_11,ML00001316,CHEMBL1512198,13,[13*]OC1C[C@@](C)(OC)C(O)C(C)O1,*OC1C[C@@](C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:55.597557
8783,validation_extract,ML00001316_frag_12,ML00001316,CHEMBL1512198,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.597756
8784,validation_extract,ML00006129_frag_0,ML00006129,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.667400
8785,validation_extract,ML00006129_frag_1,ML00006129,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.667662
8786,validation_extract,ML00006129_frag_2,ML00006129,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.667906
8787,validation_extract,ML00006129_frag_3,ML00006129,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.668137
8788,validation_extract,ML00006129_frag_4,ML00006129,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.668359
8789,validation_extract,ML00006129_frag_5,ML00006129,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.668582
8790,validation_extract,ML00006129_frag_6,ML00006129,,10,[10*]OC(=O)NC/C=C/c1cnc(C2CC2)nc1,*OC(=O)NC/C=C/c1cnc(C2CC2)nc1,True,1,True,SINGLE,2026-03-19 06:55:55.669033
8791,validation_extract,ML00006129_frag_7,ML00006129,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.669415
8792,validation_extract,ML00006129_frag_8,ML00006129,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.669646
8793,validation_extract,ML00006129_frag_9,ML00006129,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:55.669979
8794,validation_extract,ML00006129_frag_10,ML00006129,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.670204
8795,validation_extract,ML00003171_frag_0,ML00003171,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.726958
8796,validation_extract,ML00003171_frag_1,ML00003171,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.727212
8797,validation_extract,ML00003171_frag_2,ML00003171,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.727457
8798,validation_extract,ML00003171_frag_3,ML00003171,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.727678
8799,validation_extract,ML00003171_frag_4,ML00003171,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.727894
8800,validation_extract,ML00003171_frag_5,ML00003171,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.728114
8801,validation_extract,ML00003171_frag_6,ML00003171,,10,[10*]OC(=O)NNCCc1ccc(-c2ncccn2)cc1,*OC(=O)NNCCc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:55:55.728569
8802,validation_extract,ML00003171_frag_7,ML00003171,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.728951
8803,validation_extract,ML00003171_frag_8,ML00003171,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.729173
8804,validation_extract,ML00003171_frag_9,ML00003171,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.729389
8805,validation_extract,ML00003171_frag_10,ML00003171,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.729602
8806,validation_extract,ML00006646_frag_0,ML00006646,,3,[3*][C@@H](C)[C@H](C)O,*[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:55.783788
8807,validation_extract,ML00006646_frag_1,ML00006646,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.783962
8808,validation_extract,ML00006646_frag_2,ML00006646,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.784128
8809,validation_extract,ML00006646_frag_3,ML00006646,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.784283
8810,validation_extract,ML00006646_frag_4,ML00006646,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.784440
8811,validation_extract,ML00006646_frag_5,ML00006646,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.784593
8812,validation_extract,ML00006646_frag_6,ML00006646,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.784743
8813,validation_extract,ML00006646_frag_7,ML00006646,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.784890
8814,validation_extract,ML00006646_frag_8,ML00006646,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.785036
8815,validation_extract,ML00006646_frag_9,ML00006646,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.785184
8816,validation_extract,ML00006646_frag_10,ML00006646,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.785331
8817,validation_extract,ML00006160_frag_0,ML00006160,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.839682
8818,validation_extract,ML00006160_frag_1,ML00006160,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.839931
8819,validation_extract,ML00006160_frag_2,ML00006160,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.840162
8820,validation_extract,ML00006160_frag_3,ML00006160,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.840389
8821,validation_extract,ML00006160_frag_4,ML00006160,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.840614
8822,validation_extract,ML00006160_frag_5,ML00006160,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.840839
8823,validation_extract,ML00006160_frag_6,ML00006160,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.841061
8824,validation_extract,ML00006160_frag_7,ML00006160,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.841285
8825,validation_extract,ML00006160_frag_8,ML00006160,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:55.841522
8826,validation_extract,ML00006160_frag_9,ML00006160,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:55.841910
8827,validation_extract,ML00006160_frag_10,ML00006160,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.842141
8828,validation_extract,ML00006160_frag_11,ML00006160,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(C)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(C)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:55.842724
8829,validation_extract,ML00006160_frag_12,ML00006160,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.842964
8830,validation_extract,ML00010200_frag_0,ML00010200,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.924002
8831,validation_extract,ML00010200_frag_1,ML00010200,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:55.924201
8832,validation_extract,ML00003618_frag_0,ML00003618,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:55.958866
8833,validation_extract,ML00003618_frag_1,ML00003618,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.959089
8834,validation_extract,ML00003618_frag_2,ML00003618,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.959290
8835,validation_extract,ML00003618_frag_3,ML00003618,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.959491
8836,validation_extract,ML00003618_frag_4,ML00003618,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:55:55.959681
8837,validation_extract,ML00003618_frag_5,ML00003618,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.959873
8838,validation_extract,ML00003618_frag_6,ML00003618,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.960068
8839,validation_extract,ML00003618_frag_7,ML00003618,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:55.960255
8840,validation_extract,ML00003618_frag_8,ML00003618,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:55.960592
8841,validation_extract,ML00003618_frag_9,ML00003618,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.960791
8842,validation_extract,ML00003618_frag_10,ML00003618,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:55.961116
8843,validation_extract,ML00003618_frag_11,ML00003618,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:55.961312
8844,validation_extract,ML00002790_frag_0,ML00002790,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.020525
8845,validation_extract,ML00002790_frag_1,ML00002790,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.020767
8846,validation_extract,ML00002790_frag_2,ML00002790,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.020995
8847,validation_extract,ML00002790_frag_3,ML00002790,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.021208
8848,validation_extract,ML00002790_frag_4,ML00002790,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.021417
8849,validation_extract,ML00002790_frag_5,ML00002790,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.021623
8850,validation_extract,ML00002790_frag_6,ML00002790,,10,[10*]OC(=O)NN(C)CCc1ccc(-c2ncco2)cc1,*OC(=O)NN(C)CCc1ccc(-c2ncco2)cc1,True,1,True,SINGLE,2026-03-19 06:55:56.022074
8851,validation_extract,ML00002790_frag_7,ML00002790,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.022441
8852,validation_extract,ML00002790_frag_8,ML00002790,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.022658
8853,validation_extract,ML00002790_frag_9,ML00002790,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.022869
8854,validation_extract,ML00002790_frag_10,ML00002790,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.023075
8855,validation_extract,ML00001917_frag_0,ML00001917,CHEMBL3577614,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.077281
8856,validation_extract,ML00001917_frag_1,ML00001917,CHEMBL3577614,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.077499
8857,validation_extract,ML00001917_frag_2,ML00001917,CHEMBL3577614,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.077694
8858,validation_extract,ML00001917_frag_3,ML00001917,CHEMBL3577614,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.077902
8859,validation_extract,ML00001917_frag_4,ML00001917,CHEMBL3577614,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.078108
8860,validation_extract,ML00001917_frag_5,ML00001917,CHEMBL3577614,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.078298
8861,validation_extract,ML00001917_frag_6,ML00001917,CHEMBL3577614,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.078480
8862,validation_extract,ML00001917_frag_7,ML00001917,CHEMBL3577614,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.078664
8863,validation_extract,ML00001917_frag_8,ML00001917,CHEMBL3577614,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.078847
8864,validation_extract,ML00001917_frag_9,ML00001917,CHEMBL3577614,13,[13*]OCc1cn(CCNC(=N)NC(=O)NC)nn1,*OCc1cn(CCNC(=N)NC(=O)NC)nn1,True,1,True,SINGLE,2026-03-19 06:55:56.079236
8865,validation_extract,ML00001917_frag_10,ML00001917,CHEMBL3577614,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.079433
8866,validation_extract,ML00000311_frag_0,ML00000311,CHEMBL584549,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.136288
8867,validation_extract,ML00000311_frag_1,ML00000311,CHEMBL584549,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.136518
8868,validation_extract,ML00000311_frag_2,ML00000311,CHEMBL584549,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.136737
8869,validation_extract,ML00000311_frag_3,ML00000311,CHEMBL584549,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.137018
8870,validation_extract,ML00000311_frag_4,ML00000311,CHEMBL584549,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.137314
8871,validation_extract,ML00000311_frag_5,ML00000311,CHEMBL584549,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.137556
8872,validation_extract,ML00000311_frag_6,ML00000311,CHEMBL584549,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.137751
8873,validation_extract,ML00000311_frag_7,ML00000311,CHEMBL584549,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.137934
8874,validation_extract,ML00000311_frag_8,ML00000311,CHEMBL584549,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.138109
8875,validation_extract,ML00000311_frag_9,ML00000311,CHEMBL584549,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.138493
8876,validation_extract,ML00000311_frag_10,ML00000311,CHEMBL584549,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.138692
8877,validation_extract,ML00000311_frag_11,ML00000311,CHEMBL584549,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:56.139040
8878,validation_extract,ML00000311_frag_12,ML00000311,CHEMBL584549,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.139231
8879,validation_extract,ML00004340_frag_0,ML00004340,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.202419
8880,validation_extract,ML00004340_frag_1,ML00004340,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.202631
8881,validation_extract,ML00004340_frag_2,ML00004340,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.202834
8882,validation_extract,ML00004340_frag_3,ML00004340,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.203033
8883,validation_extract,ML00004340_frag_4,ML00004340,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.203227
8884,validation_extract,ML00004340_frag_5,ML00004340,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.203426
8885,validation_extract,ML00004340_frag_6,ML00004340,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.203618
8886,validation_extract,ML00004340_frag_7,ML00004340,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.203811
8887,validation_extract,ML00004340_frag_8,ML00004340,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:56.204018
8888,validation_extract,ML00004340_frag_9,ML00004340,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.204414
8889,validation_extract,ML00004340_frag_10,ML00004340,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.204617
8890,validation_extract,ML00004340_frag_11,ML00004340,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:55:56.204948
8891,validation_extract,ML00004340_frag_12,ML00004340,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.205146
8892,validation_extract,ML00005940_frag_0,ML00005940,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.274134
8893,validation_extract,ML00005940_frag_1,ML00005940,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.274408
8894,validation_extract,ML00005940_frag_2,ML00005940,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.274673
8895,validation_extract,ML00005940_frag_3,ML00005940,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.274889
8896,validation_extract,ML00005940_frag_4,ML00005940,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.275098
8897,validation_extract,ML00005940_frag_5,ML00005940,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.275311
8898,validation_extract,ML00005940_frag_6,ML00005940,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:56.275535
8899,validation_extract,ML00005940_frag_7,ML00005940,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.275907
8900,validation_extract,ML00005940_frag_8,ML00005940,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.276125
8901,validation_extract,ML00005940_frag_9,ML00005940,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.276332
8902,validation_extract,ML00005940_frag_10,ML00005940,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.276544
8903,validation_extract,ML00005940_frag_11,ML00005940,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:56.276747
8904,validation_extract,ML00006051_frag_0,ML00006051,,3,[3*][C@@H](C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,*[C@@H](C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:55:56.335636
8905,validation_extract,ML00006051_frag_1,ML00006051,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.335890
8906,validation_extract,ML00006051_frag_2,ML00006051,,5,[5*]OC(=O)[C@H](O)C(C)C,*OC(=O)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:55:56.336215
8907,validation_extract,ML00006051_frag_3,ML00006051,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.336449
8908,validation_extract,ML00006051_frag_4,ML00006051,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.336681
8909,validation_extract,ML00006051_frag_5,ML00006051,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.336905
8910,validation_extract,ML00006051_frag_6,ML00006051,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.337128
8911,validation_extract,ML00006051_frag_7,ML00006051,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.337351
8912,validation_extract,ML00006051_frag_8,ML00006051,,11,[11*]O[C@@H]1O[C@@H](C)CC(=O)[C@H]1O,*O[C@@H]1O[C@@H](C)CC(=O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.337701
8913,validation_extract,ML00006051_frag_9,ML00006051,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.337927
8914,validation_extract,ML00006051_frag_10,ML00006051,,13,[13*]O[C@@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:56.338285
8915,validation_extract,ML00006051_frag_11,ML00006051,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.338512
8916,validation_extract,ML00008803_frag_0,ML00008803,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.404296
8917,validation_extract,ML00008937_frag_0,ML00008937,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.434207
8918,validation_extract,ML00008937_frag_1,ML00008937,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.434420
8919,validation_extract,ML00003300_frag_0,ML00003300,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.469065
8920,validation_extract,ML00003300_frag_1,ML00003300,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.469295
8921,validation_extract,ML00003300_frag_2,ML00003300,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.469509
8922,validation_extract,ML00003300_frag_3,ML00003300,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.469706
8923,validation_extract,ML00003300_frag_4,ML00003300,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.469900
8924,validation_extract,ML00003300_frag_5,ML00003300,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.470094
8925,validation_extract,ML00003300_frag_6,ML00003300,,10,[10*]OC(=O)NCCc1ccccc1,*OC(=O)NCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:56.470429
8926,validation_extract,ML00003300_frag_7,ML00003300,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.470777
8927,validation_extract,ML00003300_frag_8,ML00003300,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.470979
8928,validation_extract,ML00003300_frag_9,ML00003300,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.471176
8929,validation_extract,ML00003300_frag_10,ML00003300,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.471366
8930,validation_extract,ML00004118_frag_0,ML00004118,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.526689
8931,validation_extract,ML00004118_frag_1,ML00004118,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.526918
8932,validation_extract,ML00004118_frag_2,ML00004118,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.527135
8933,validation_extract,ML00004118_frag_3,ML00004118,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.527336
8934,validation_extract,ML00004118_frag_4,ML00004118,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.527535
8935,validation_extract,ML00004118_frag_5,ML00004118,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.527730
8936,validation_extract,ML00004118_frag_6,ML00004118,,10,[10*]OC/C=C/c1cnc2nccnc2c1,*OC/C=C/c1cnc2nccnc2c1,True,1,True,SINGLE,2026-03-19 06:55:56.528125
8937,validation_extract,ML00004118_frag_7,ML00004118,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.528483
8938,validation_extract,ML00004118_frag_8,ML00004118,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.528687
8939,validation_extract,ML00004118_frag_9,ML00004118,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.528886
8940,validation_extract,ML00004118_frag_10,ML00004118,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.529082
8941,validation_extract,ML00004264_frag_0,ML00004264,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.584227
8942,validation_extract,ML00004264_frag_1,ML00004264,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.584441
8943,validation_extract,ML00004264_frag_2,ML00004264,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.584640
8944,validation_extract,ML00004264_frag_3,ML00004264,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:56.584846
8945,validation_extract,ML00004264_frag_4,ML00004264,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.585040
8946,validation_extract,ML00004264_frag_5,ML00004264,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.585231
8947,validation_extract,ML00004264_frag_6,ML00004264,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.585422
8948,validation_extract,ML00004264_frag_7,ML00004264,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.585613
8949,validation_extract,ML00004264_frag_8,ML00004264,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:56.585813
8950,validation_extract,ML00004264_frag_9,ML00004264,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.586159
8951,validation_extract,ML00004264_frag_10,ML00004264,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.586359
8952,validation_extract,ML00004264_frag_11,ML00004264,,13,[13*]OC(=O)NCCc1ccccc1Cl,*OC(=O)NCCc1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:55:56.586696
8953,validation_extract,ML00004264_frag_12,ML00004264,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.586893
8954,validation_extract,ML00010189_frag_0,ML00010189,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.646345
8955,validation_extract,ML00010189_frag_1,ML00010189,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.646533
8956,validation_extract,ML00005282_frag_0,ML00005282,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.674275
8957,validation_extract,ML00005282_frag_1,ML00005282,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.674537
8958,validation_extract,ML00005282_frag_2,ML00005282,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.674786
8959,validation_extract,ML00005282_frag_3,ML00005282,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.675044
8960,validation_extract,ML00005282_frag_4,ML00005282,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.675285
8961,validation_extract,ML00005282_frag_5,ML00005282,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:55:56.675657
8962,validation_extract,ML00005282_frag_6,ML00005282,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.675904
8963,validation_extract,ML00005282_frag_7,ML00005282,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.676144
8964,validation_extract,ML00005282_frag_8,ML00005282,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.676378
8965,validation_extract,ML00005282_frag_9,ML00005282,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:55:56.676914
8966,validation_extract,ML00005282_frag_10,ML00005282,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.677164
8967,validation_extract,ML00005282_frag_11,ML00005282,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:56.677579
8968,validation_extract,ML00005282_frag_12,ML00005282,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.677825
8969,validation_extract,ML00003229_frag_0,ML00003229,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.739498
8970,validation_extract,ML00003229_frag_1,ML00003229,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.739735
8971,validation_extract,ML00003229_frag_2,ML00003229,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.739955
8972,validation_extract,ML00003229_frag_3,ML00003229,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:55:56.740190
8973,validation_extract,ML00003229_frag_4,ML00003229,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.740394
8974,validation_extract,ML00003229_frag_5,ML00003229,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.740598
8975,validation_extract,ML00003229_frag_6,ML00003229,,10,[10*]OCC#Cc1cnc2ccccc2c1,*OCC#Cc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:56.740975
8976,validation_extract,ML00003229_frag_7,ML00003229,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.741335
8977,validation_extract,ML00003229_frag_8,ML00003229,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.741542
8978,validation_extract,ML00003229_frag_9,ML00003229,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.741745
8979,validation_extract,ML00003229_frag_10,ML00003229,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.741945
8980,validation_extract,ML00003229_frag_11,ML00003229,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:56.742140
8981,validation_extract,ML00003224_frag_0,ML00003224,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.799329
8982,validation_extract,ML00003224_frag_1,ML00003224,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.799567
8983,validation_extract,ML00003224_frag_2,ML00003224,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.799789
8984,validation_extract,ML00003224_frag_3,ML00003224,,7,[7*]=NOCC#Cc1cnc2ccccc2c1,*=NOCC#Cc1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:55:56.800201
8985,validation_extract,ML00003224_frag_4,ML00003224,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.800414
8986,validation_extract,ML00003224_frag_5,ML00003224,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.800620
8987,validation_extract,ML00003224_frag_6,ML00003224,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:56.800834
8988,validation_extract,ML00003224_frag_7,ML00003224,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.801187
8989,validation_extract,ML00003224_frag_8,ML00003224,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.801393
8990,validation_extract,ML00003224_frag_9,ML00003224,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.801601
8991,validation_extract,ML00003224_frag_10,ML00003224,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.801800
8992,validation_extract,ML00001574_frag_0,ML00001574,CHEMBL1269445,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.871141
8993,validation_extract,ML00001574_frag_1,ML00001574,CHEMBL1269445,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.871368
8994,validation_extract,ML00001574_frag_2,ML00001574,CHEMBL1269445,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.871576
8995,validation_extract,ML00001574_frag_3,ML00001574,CHEMBL1269445,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.871780
8996,validation_extract,ML00001574_frag_4,ML00001574,CHEMBL1269445,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.871982
8997,validation_extract,ML00001574_frag_5,ML00001574,CHEMBL1269445,7,[7*]OCCNC(C)C,*OCCNC(C)C,True,1,True,SINGLE,2026-03-19 06:55:56.872250
8998,validation_extract,ML00001574_frag_6,ML00001574,CHEMBL1269445,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.872453
8999,validation_extract,ML00001574_frag_7,ML00001574,CHEMBL1269445,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.872654
9000,validation_extract,ML00001574_frag_8,ML00001574,CHEMBL1269445,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:56.872854
9001,validation_extract,ML00001574_frag_9,ML00001574,CHEMBL1269445,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.873246
9002,validation_extract,ML00001574_frag_10,ML00001574,CHEMBL1269445,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.873466
9003,validation_extract,ML00001574_frag_11,ML00001574,CHEMBL1269445,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:56.873812
9004,validation_extract,ML00001574_frag_12,ML00001574,CHEMBL1269445,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.874017
9005,validation_extract,ML00003221_frag_0,ML00003221,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:56.947060
9006,validation_extract,ML00003221_frag_1,ML00003221,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.947290
9007,validation_extract,ML00003221_frag_2,ML00003221,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.947496
9008,validation_extract,ML00003221_frag_3,ML00003221,,7,[7*]=NOCC#Cc1cccc2cnccc12,*=NOCC#Cc1cccc2cnccc12,True,1,True,DOUBLE,2026-03-19 06:55:56.947881
9009,validation_extract,ML00003221_frag_4,ML00003221,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.948092
9010,validation_extract,ML00003221_frag_5,ML00003221,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.948288
9011,validation_extract,ML00003221_frag_6,ML00003221,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:56.948503
9012,validation_extract,ML00003221_frag_7,ML00003221,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:56.948857
9013,validation_extract,ML00003221_frag_8,ML00003221,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.949065
9014,validation_extract,ML00003221_frag_9,ML00003221,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:56.949261
9015,validation_extract,ML00003221_frag_10,ML00003221,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:56.949467
9016,validation_extract,ML00003564_frag_0,ML00003564,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.004833
9017,validation_extract,ML00003564_frag_1,ML00003564,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.005054
9018,validation_extract,ML00003564_frag_2,ML00003564,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.005264
9019,validation_extract,ML00003564_frag_3,ML00003564,,7,[7*]=NOC/C=C/c1cncnc1,*=NOC/C=C/c1cncnc1,True,1,True,DOUBLE,2026-03-19 06:55:57.005603
9020,validation_extract,ML00003564_frag_4,ML00003564,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.005799
9021,validation_extract,ML00003564_frag_5,ML00003564,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.005990
9022,validation_extract,ML00003564_frag_6,ML00003564,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:57.006190
9023,validation_extract,ML00003564_frag_7,ML00003564,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.006531
9024,validation_extract,ML00003564_frag_8,ML00003564,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.006725
9025,validation_extract,ML00003564_frag_9,ML00003564,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.006918
9026,validation_extract,ML00003564_frag_10,ML00003564,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.007102
9027,validation_extract,ML00005866_frag_0,ML00005866,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.063675
9028,validation_extract,ML00005866_frag_1,ML00005866,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.063910
9029,validation_extract,ML00005866_frag_2,ML00005866,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.064138
9030,validation_extract,ML00005866_frag_3,ML00005866,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.064348
9031,validation_extract,ML00005866_frag_4,ML00005866,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.064555
9032,validation_extract,ML00005866_frag_5,ML00005866,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.064759
9033,validation_extract,ML00005866_frag_6,ML00005866,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:57.064976
9034,validation_extract,ML00005866_frag_7,ML00005866,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.065342
9035,validation_extract,ML00005866_frag_8,ML00005866,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.065558
9036,validation_extract,ML00005866_frag_9,ML00005866,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1cccc(Cl)c1Cl,*OC(=O)N1CC(C)(C)C[C@@H]1c1cccc(Cl)c1Cl,True,1,True,SINGLE,2026-03-19 06:55:57.065996
9037,validation_extract,ML00005866_frag_10,ML00005866,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.066213
9038,validation_extract,ML00002357_frag_0,ML00002357,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.121133
9039,validation_extract,ML00002357_frag_1,ML00002357,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.121357
9040,validation_extract,ML00002357_frag_2,ML00002357,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.121566
9041,validation_extract,ML00002357_frag_3,ML00002357,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.121808
9042,validation_extract,ML00002357_frag_4,ML00002357,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:57.122060
9043,validation_extract,ML00002357_frag_5,ML00002357,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.122267
9044,validation_extract,ML00002357_frag_6,ML00002357,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.122470
9045,validation_extract,ML00002357_frag_7,ML00002357,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.122866
9046,validation_extract,ML00002357_frag_8,ML00002357,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.123075
9047,validation_extract,ML00002357_frag_9,ML00002357,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.123290
9048,validation_extract,ML00002357_frag_10,ML00002357,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.123494
9049,validation_extract,ML00003070_frag_0,ML00003070,,3,[3*][C@@H](C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,*[C@@H](C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:55:57.177867
9050,validation_extract,ML00003070_frag_1,ML00003070,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.178097
9051,validation_extract,ML00003070_frag_2,ML00003070,,5,[5*]OC(=O)[C@H](O)C(C)C,*OC(=O)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:55:57.178399
9052,validation_extract,ML00003070_frag_3,ML00003070,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.178613
9053,validation_extract,ML00003070_frag_4,ML00003070,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.178826
9054,validation_extract,ML00003070_frag_5,ML00003070,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.179035
9055,validation_extract,ML00003070_frag_6,ML00003070,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.179239
9056,validation_extract,ML00003070_frag_7,ML00003070,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.179446
9057,validation_extract,ML00003070_frag_8,ML00003070,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.179654
9058,validation_extract,ML00003070_frag_9,ML00003070,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.179859
9059,validation_extract,ML00003070_frag_10,ML00003070,,13,[13*]O[C@@H]1C[C@](C)(O)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@](C)(O)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:57.180217
9060,validation_extract,ML00003070_frag_11,ML00003070,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.180430
9061,validation_extract,ML00007118_frag_0,ML00007118,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.238368
9062,validation_extract,ML00007118_frag_1,ML00007118,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.238543
9063,validation_extract,ML00002429_frag_0,ML00002429,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.263068
9064,validation_extract,ML00002429_frag_1,ML00002429,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.263284
9065,validation_extract,ML00002429_frag_2,ML00002429,,4,[4*]OC(=O)NCCCSc1nc2ccccc2o1,*OC(=O)NCCCSc1nc2ccccc2o1,True,1,True,SINGLE,2026-03-19 06:55:57.263697
9066,validation_extract,ML00002429_frag_3,ML00002429,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.263909
9067,validation_extract,ML00002429_frag_4,ML00002429,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.264114
9068,validation_extract,ML00002429_frag_5,ML00002429,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.264313
9069,validation_extract,ML00002429_frag_6,ML00002429,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.264512
9070,validation_extract,ML00002429_frag_7,ML00002429,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:57.264719
9071,validation_extract,ML00002429_frag_8,ML00002429,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.265071
9072,validation_extract,ML00002429_frag_9,ML00002429,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.265279
9073,validation_extract,ML00002429_frag_10,ML00002429,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.265480
9074,validation_extract,ML00002429_frag_11,ML00002429,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.265677
9075,validation_extract,ML00007897_frag_0,ML00007897,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.337621
9076,validation_extract,ML00007897_frag_1,ML00007897,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.337791
9077,validation_extract,ML00007897_frag_2,ML00007897,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.337957
9078,validation_extract,ML00010921_frag_0,ML00010921,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.368176
9079,validation_extract,ML00010921_frag_1,ML00010921,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.368407
9080,validation_extract,ML00010921_frag_2,ML00010921,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.368618
9081,validation_extract,ML00010921_frag_3,ML00010921,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.368824
9082,validation_extract,ML00010921_frag_4,ML00010921,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.369019
9083,validation_extract,ML00010921_frag_5,ML00010921,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.369204
9084,validation_extract,ML00010921_frag_6,ML00010921,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:57.369401
9085,validation_extract,ML00010921_frag_7,ML00010921,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:55:57.369788
9086,validation_extract,ML00010921_frag_8,ML00010921,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.369988
9087,validation_extract,ML00010921_frag_9,ML00010921,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.370174
9088,validation_extract,ML00010921_frag_10,ML00010921,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.370355
9089,validation_extract,ML00009558_frag_0,ML00009558,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.426869
9090,validation_extract,ML00009558_frag_1,ML00009558,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.427082
9091,validation_extract,ML00009558_frag_2,ML00009558,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.427284
9092,validation_extract,ML00009558_frag_3,ML00009558,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.427482
9093,validation_extract,ML00009558_frag_4,ML00009558,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.427672
9094,validation_extract,ML00009558_frag_5,ML00009558,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.427864
9095,validation_extract,ML00009558_frag_6,ML00009558,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.428057
9096,validation_extract,ML00009558_frag_7,ML00009558,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.428246
9097,validation_extract,ML00009558_frag_8,ML00009558,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.428429
9098,validation_extract,ML00009558_frag_9,ML00009558,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.428778
9099,validation_extract,ML00009558_frag_10,ML00009558,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.428971
9100,validation_extract,ML00009558_frag_11,ML00009558,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:57.429313
9101,validation_extract,ML00009558_frag_12,ML00009558,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.429508
9102,validation_extract,ML00000364_frag_0,ML00000364,CHEMBL85010,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.503665
9103,validation_extract,ML00000364_frag_1,ML00000364,CHEMBL85010,11,[11*]=NOCC(=O)NCCOCC,*=NOCC(=O)NCCOCC,True,1,True,DOUBLE,2026-03-19 06:55:57.503976
9104,validation_extract,ML00002585_frag_0,ML00002585,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.538456
9105,validation_extract,ML00002585_frag_1,ML00002585,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.538687
9106,validation_extract,ML00002585_frag_2,ML00002585,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.538896
9107,validation_extract,ML00002585_frag_3,ML00002585,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.539100
9108,validation_extract,ML00002585_frag_4,ML00002585,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.539307
9109,validation_extract,ML00002585_frag_5,ML00002585,,7,[7*]NCCCOC,*NCCCOC,True,1,True,SINGLE,2026-03-19 06:55:57.539564
9110,validation_extract,ML00002585_frag_6,ML00002585,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.539767
9111,validation_extract,ML00002585_frag_7,ML00002585,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.539968
9112,validation_extract,ML00002585_frag_8,ML00002585,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.540166
9113,validation_extract,ML00002585_frag_9,ML00002585,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:55:57.540498
9114,validation_extract,ML00002585_frag_10,ML00002585,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.540704
9115,validation_extract,ML00002585_frag_11,ML00002585,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:57.541025
9116,validation_extract,ML00002585_frag_12,ML00002585,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.541229
9117,validation_extract,ML00002240_frag_0,ML00002240,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.603045
9118,validation_extract,ML00002240_frag_1,ML00002240,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.603278
9119,validation_extract,ML00002240_frag_2,ML00002240,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.603496
9120,validation_extract,ML00002240_frag_3,ML00002240,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.603699
9121,validation_extract,ML00002240_frag_4,ML00002240,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.603898
9122,validation_extract,ML00002240_frag_5,ML00002240,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.604097
9123,validation_extract,ML00002240_frag_6,ML00002240,,10,[10*]OC/C=C/c1ccc2cccnc2c1,*OC/C=C/c1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:55:57.604505
9124,validation_extract,ML00002240_frag_7,ML00002240,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.604868
9125,validation_extract,ML00002240_frag_8,ML00002240,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.605078
9126,validation_extract,ML00002240_frag_9,ML00002240,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.605277
9127,validation_extract,ML00002240_frag_10,ML00002240,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.605472
9128,validation_extract,ML00005952_frag_0,ML00005952,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.661116
9129,validation_extract,ML00005952_frag_1,ML00005952,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:57.661359
9130,validation_extract,ML00005952_frag_2,ML00005952,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.661658
9131,validation_extract,ML00005952_frag_3,ML00005952,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.661874
9132,validation_extract,ML00005952_frag_4,ML00005952,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.662082
9133,validation_extract,ML00005952_frag_5,ML00005952,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.662292
9134,validation_extract,ML00005952_frag_6,ML00005952,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:57.662511
9135,validation_extract,ML00005952_frag_7,ML00005952,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.662879
9136,validation_extract,ML00005952_frag_8,ML00005952,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.663093
9137,validation_extract,ML00005952_frag_9,ML00005952,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.663310
9138,validation_extract,ML00005952_frag_10,ML00005952,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.663524
9139,validation_extract,ML00003591_frag_0,ML00003591,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.720329
9140,validation_extract,ML00003591_frag_1,ML00003591,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.720562
9141,validation_extract,ML00003591_frag_2,ML00003591,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.720781
9142,validation_extract,ML00003591_frag_3,ML00003591,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.721000
9143,validation_extract,ML00003591_frag_4,ML00003591,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.721200
9144,validation_extract,ML00003591_frag_5,ML00003591,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.721564
9145,validation_extract,ML00003591_frag_6,ML00003591,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.721768
9146,validation_extract,ML00003591_frag_7,ML00003591,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:55:57.722086
9147,validation_extract,ML00003591_frag_8,ML00003591,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.722285
9148,validation_extract,ML00005834_frag_0,ML00005834,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.770053
9149,validation_extract,ML00005834_frag_1,ML00005834,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.770326
9150,validation_extract,ML00005834_frag_2,ML00005834,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.770586
9151,validation_extract,ML00005834_frag_3,ML00005834,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.770798
9152,validation_extract,ML00005834_frag_4,ML00005834,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.771004
9153,validation_extract,ML00005834_frag_5,ML00005834,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.771210
9154,validation_extract,ML00005834_frag_6,ML00005834,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:57.771428
9155,validation_extract,ML00005834_frag_7,ML00005834,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.771789
9156,validation_extract,ML00005834_frag_8,ML00005834,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.771999
9157,validation_extract,ML00005834_frag_9,ML00005834,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.772205
9158,validation_extract,ML00005834_frag_10,ML00005834,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.772410
9159,validation_extract,ML00002602_frag_0,ML00002602,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.826897
9160,validation_extract,ML00002602_frag_1,ML00002602,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.827125
9161,validation_extract,ML00002602_frag_2,ML00002602,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.827336
9162,validation_extract,ML00002602_frag_3,ML00002602,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.827541
9163,validation_extract,ML00002602_frag_4,ML00002602,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.827743
9164,validation_extract,ML00002602_frag_5,ML00002602,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:55:57.828021
9165,validation_extract,ML00002602_frag_6,ML00002602,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.828226
9166,validation_extract,ML00002602_frag_7,ML00002602,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.828426
9167,validation_extract,ML00002602_frag_8,ML00002602,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.828622
9168,validation_extract,ML00002602_frag_9,ML00002602,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.828981
9169,validation_extract,ML00002602_frag_10,ML00002602,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.829189
9170,validation_extract,ML00002602_frag_11,ML00002602,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:57.829534
9171,validation_extract,ML00002602_frag_12,ML00002602,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.829741
9172,validation_extract,ML00008359_frag_0,ML00008359,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.917219
9173,validation_extract,ML00008359_frag_1,ML00008359,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.917408
9174,validation_extract,ML00008359_frag_2,ML00008359,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.917571
9175,validation_extract,ML00008359_frag_3,ML00008359,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.917727
9176,validation_extract,ML00002518_frag_0,ML00002518,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:57.950625
9177,validation_extract,ML00002518_frag_1,ML00002518,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.950869
9178,validation_extract,ML00002518_frag_2,ML00002518,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:57.951097
9179,validation_extract,ML00002518_frag_3,ML00002518,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.951362
9180,validation_extract,ML00002518_frag_4,ML00002518,,7,[7*]=N,*=N,True,1,True,DOUBLE,2026-03-19 06:55:57.951579
9181,validation_extract,ML00002518_frag_5,ML00002518,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.951794
9182,validation_extract,ML00002518_frag_6,ML00002518,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.952008
9183,validation_extract,ML00002518_frag_7,ML00002518,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:57.952435
9184,validation_extract,ML00002518_frag_8,ML00002518,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.952661
9185,validation_extract,ML00002518_frag_9,ML00002518,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:57.952878
9186,validation_extract,ML00002518_frag_10,ML00002518,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:57.953089
9187,validation_extract,ML00002518_frag_11,ML00002518,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:57.953310
9188,validation_extract,ML00004255_frag_0,ML00004255,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.011754
9189,validation_extract,ML00004255_frag_1,ML00004255,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.011968
9190,validation_extract,ML00004255_frag_2,ML00004255,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.012177
9191,validation_extract,ML00004255_frag_3,ML00004255,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.012389
9192,validation_extract,ML00004255_frag_4,ML00004255,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.012588
9193,validation_extract,ML00004255_frag_5,ML00004255,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.012787
9194,validation_extract,ML00004255_frag_6,ML00004255,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.012983
9195,validation_extract,ML00004255_frag_7,ML00004255,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.013183
9196,validation_extract,ML00004255_frag_8,ML00004255,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.013390
9197,validation_extract,ML00004255_frag_9,ML00004255,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.013758
9198,validation_extract,ML00004255_frag_10,ML00004255,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.013962
9199,validation_extract,ML00004255_frag_11,ML00004255,,13,[13*]OC(=O)NCCc1ccccc1Br,*OC(=O)NCCc1ccccc1Br,True,1,True,SINGLE,2026-03-19 06:55:58.014317
9200,validation_extract,ML00004255_frag_12,ML00004255,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.014523
9201,validation_extract,ML00002177_frag_0,ML00002177,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.089489
9202,validation_extract,ML00002177_frag_1,ML00002177,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.089732
9203,validation_extract,ML00002177_frag_2,ML00002177,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.089948
9204,validation_extract,ML00002177_frag_3,ML00002177,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.090204
9205,validation_extract,ML00002177_frag_4,ML00002177,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:58.090463
9206,validation_extract,ML00002177_frag_5,ML00002177,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.090673
9207,validation_extract,ML00002177_frag_6,ML00002177,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.090882
9208,validation_extract,ML00002177_frag_7,ML00002177,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.091279
9209,validation_extract,ML00002177_frag_8,ML00002177,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.091496
9210,validation_extract,ML00002177_frag_9,ML00002177,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.091702
9211,validation_extract,ML00002177_frag_10,ML00002177,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.091903
9212,validation_extract,ML00002177_frag_11,ML00002177,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:58.092106
9213,validation_extract,ML00006587_frag_0,ML00006587,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.150567
9214,validation_extract,ML00006587_frag_1,ML00006587,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.150743
9215,validation_extract,ML00006587_frag_2,ML00006587,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.150906
9216,validation_extract,ML00006587_frag_3,ML00006587,,9,[9*]O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.151250
9217,validation_extract,ML00006587_frag_4,ML00006587,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.151413
9218,validation_extract,ML00006587_frag_5,ML00006587,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.151575
9219,validation_extract,ML00004636_frag_0,ML00004636,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.189976
9220,validation_extract,ML00004636_frag_1,ML00004636,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.190226
9221,validation_extract,ML00004636_frag_2,ML00004636,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.190454
9222,validation_extract,ML00004636_frag_3,ML00004636,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.190681
9223,validation_extract,ML00004636_frag_4,ML00004636,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.190902
9224,validation_extract,ML00004636_frag_5,ML00004636,,7,[7*]=NOCCNCC1CCC(CNCc2cccc(Oc3ccccc3)c2)CC1,*=NOCCNCC1CCC(CNCc2cccc(Oc3ccccc3)c2)CC1,True,1,True,DOUBLE,2026-03-19 06:55:58.191480
9225,validation_extract,ML00004636_frag_6,ML00004636,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.191714
9226,validation_extract,ML00004636_frag_7,ML00004636,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.191937
9227,validation_extract,ML00004636_frag_8,ML00004636,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.192175
9228,validation_extract,ML00004636_frag_9,ML00004636,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.192557
9229,validation_extract,ML00004636_frag_10,ML00004636,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.192791
9230,validation_extract,ML00004636_frag_11,ML00004636,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.193015
9231,validation_extract,ML00004636_frag_12,ML00004636,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.193235
9232,validation_extract,ML00008744_frag_0,ML00008744,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.253002
9233,validation_extract,ML00004270_frag_0,ML00004270,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.275722
9234,validation_extract,ML00004270_frag_1,ML00004270,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.275972
9235,validation_extract,ML00004270_frag_2,ML00004270,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.276205
9236,validation_extract,ML00004270_frag_3,ML00004270,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.276402
9237,validation_extract,ML00004270_frag_4,ML00004270,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.276596
9238,validation_extract,ML00004270_frag_5,ML00004270,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.276787
9239,validation_extract,ML00004270_frag_6,ML00004270,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.276990
9240,validation_extract,ML00004270_frag_7,ML00004270,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.277336
9241,validation_extract,ML00004270_frag_8,ML00004270,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.277540
9242,validation_extract,ML00004270_frag_9,ML00004270,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.277731
9243,validation_extract,ML00002072_frag_0,ML00002072,CHEMBL1099197,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.327307
9244,validation_extract,ML00002072_frag_1,ML00002072,CHEMBL1099197,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.327486
9245,validation_extract,ML00002072_frag_2,ML00002072,CHEMBL1099197,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.327656
9246,validation_extract,ML00002072_frag_3,ML00002072,CHEMBL1099197,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.327820
9247,validation_extract,ML00002072_frag_4,ML00002072,CHEMBL1099197,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.327979
9248,validation_extract,ML00005984_frag_0,ML00005984,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.361829
9249,validation_extract,ML00005984_frag_1,ML00005984,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.362050
9250,validation_extract,ML00005984_frag_2,ML00005984,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.362253
9251,validation_extract,ML00005984_frag_3,ML00005984,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.362450
9252,validation_extract,ML00005984_frag_4,ML00005984,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.362647
9253,validation_extract,ML00005984_frag_5,ML00005984,,7,[7*]=NOC1CCCN(CCCC2CCCCC2)C1,*=NOC1CCCN(CCCC2CCCCC2)C1,True,1,True,DOUBLE,2026-03-19 06:55:58.363050
9254,validation_extract,ML00005984_frag_6,ML00005984,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.363255
9255,validation_extract,ML00005984_frag_7,ML00005984,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.363453
9256,validation_extract,ML00005984_frag_8,ML00005984,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.363661
9257,validation_extract,ML00005984_frag_9,ML00005984,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.364009
9258,validation_extract,ML00005984_frag_10,ML00005984,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.364211
9259,validation_extract,ML00005984_frag_11,ML00005984,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.364418
9260,validation_extract,ML00005984_frag_12,ML00005984,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.364614
9261,validation_extract,ML00005526_frag_0,ML00005526,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.433551
9262,validation_extract,ML00005526_frag_1,ML00005526,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.433777
9263,validation_extract,ML00005526_frag_2,ML00005526,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.433993
9264,validation_extract,ML00005526_frag_3,ML00005526,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.434199
9265,validation_extract,ML00005526_frag_4,ML00005526,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.434404
9266,validation_extract,ML00005526_frag_5,ML00005526,,7,[7*]=NOCCCCCCCC,*=NOCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:55:58.434709
9267,validation_extract,ML00005526_frag_6,ML00005526,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.434918
9268,validation_extract,ML00005526_frag_7,ML00005526,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.435120
9269,validation_extract,ML00005526_frag_8,ML00005526,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.435320
9270,validation_extract,ML00005526_frag_9,ML00005526,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.435681
9271,validation_extract,ML00005526_frag_10,ML00005526,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.435891
9272,validation_extract,ML00005526_frag_11,ML00005526,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:58.436234
9273,validation_extract,ML00005526_frag_12,ML00005526,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.436438
9274,validation_extract,ML00003113_frag_0,ML00003113,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.497935
9275,validation_extract,ML00003113_frag_1,ML00003113,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.498175
9276,validation_extract,ML00003113_frag_2,ML00003113,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.498400
9277,validation_extract,ML00003113_frag_3,ML00003113,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.498665
9278,validation_extract,ML00003113_frag_4,ML00003113,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:55:58.498936
9279,validation_extract,ML00003113_frag_5,ML00003113,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.499157
9280,validation_extract,ML00003113_frag_6,ML00003113,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.499373
9281,validation_extract,ML00003113_frag_7,ML00003113,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.499794
9282,validation_extract,ML00003113_frag_8,ML00003113,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.500023
9283,validation_extract,ML00003113_frag_9,ML00003113,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.500238
9284,validation_extract,ML00003113_frag_10,ML00003113,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.500454
9285,validation_extract,ML00001063_frag_0,ML00001063,CHEMBL3891809,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.559665
9286,validation_extract,ML00001063_frag_1,ML00001063,CHEMBL3891809,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.559822
9287,validation_extract,ML00001063_frag_2,ML00001063,CHEMBL3891809,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.559974
9288,validation_extract,ML00000247_frag_0,ML00000247,CHEMBL314705,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.587763
9289,validation_extract,ML00000247_frag_1,ML00000247,CHEMBL314705,11,[11*]=NOCC(=O)N1CCCC1,*=NOCC(=O)N1CCCC1,True,1,True,DOUBLE,2026-03-19 06:55:58.588077
9290,validation_extract,ML00002464_frag_0,ML00002464,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.614168
9291,validation_extract,ML00002464_frag_1,ML00002464,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.614433
9292,validation_extract,ML00002464_frag_2,ML00002464,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.614685
9293,validation_extract,ML00002464_frag_3,ML00002464,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.614892
9294,validation_extract,ML00002464_frag_4,ML00002464,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.615096
9295,validation_extract,ML00002464_frag_5,ML00002464,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.615298
9296,validation_extract,ML00002464_frag_6,ML00002464,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.615516
9297,validation_extract,ML00002464_frag_7,ML00002464,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.615873
9298,validation_extract,ML00002464_frag_8,ML00002464,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.616084
9299,validation_extract,ML00002464_frag_9,ML00002464,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.616286
9300,validation_extract,ML00002464_frag_10,ML00002464,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.616487
9301,validation_extract,ML00002248_frag_0,ML00002248,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.670281
9302,validation_extract,ML00002248_frag_1,ML00002248,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.670517
9303,validation_extract,ML00002248_frag_2,ML00002248,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.670741
9304,validation_extract,ML00002248_frag_3,ML00002248,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.670949
9305,validation_extract,ML00002248_frag_4,ML00002248,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.671153
9306,validation_extract,ML00002248_frag_5,ML00002248,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.671357
9307,validation_extract,ML00002248_frag_6,ML00002248,,10,[10*]OC(=O)NC/C=C/c1cnc2ccccc2c1,*OC(=O)NC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:55:58.671791
9308,validation_extract,ML00002248_frag_7,ML00002248,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.672155
9309,validation_extract,ML00002248_frag_8,ML00002248,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.672368
9310,validation_extract,ML00002248_frag_9,ML00002248,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.672576
9311,validation_extract,ML00002248_frag_10,ML00002248,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.672778
9312,validation_extract,ML00005964_frag_0,ML00005964,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.728448
9313,validation_extract,ML00005964_frag_1,ML00005964,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.728679
9314,validation_extract,ML00005964_frag_2,ML00005964,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.728893
9315,validation_extract,ML00005964_frag_3,ML00005964,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.729103
9316,validation_extract,ML00005964_frag_4,ML00005964,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.729310
9317,validation_extract,ML00005964_frag_5,ML00005964,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.729517
9318,validation_extract,ML00005964_frag_6,ML00005964,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.729722
9319,validation_extract,ML00005964_frag_7,ML00005964,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.729930
9320,validation_extract,ML00005964_frag_8,ML00005964,,10,[10*]O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:58.730299
9321,validation_extract,ML00005964_frag_9,ML00005964,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.730656
9322,validation_extract,ML00005964_frag_10,ML00005964,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.730871
9323,validation_extract,ML00005964_frag_11,ML00005964,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:58.731212
9324,validation_extract,ML00005964_frag_12,ML00005964,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.731424
9325,validation_extract,ML00000218_frag_0,ML00000218,CHEMBL498908,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.796412
9326,validation_extract,ML00000218_frag_1,ML00000218,CHEMBL498908,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.796692
9327,validation_extract,ML00000218_frag_2,ML00000218,CHEMBL498908,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.796944
9328,validation_extract,ML00000218_frag_3,ML00000218,CHEMBL498908,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.797184
9329,validation_extract,ML00000218_frag_4,ML00000218,CHEMBL498908,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.797424
9330,validation_extract,ML00000218_frag_5,ML00000218,CHEMBL498908,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.797767
9331,validation_extract,ML00000218_frag_6,ML00000218,CHEMBL498908,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.798048
9332,validation_extract,ML00000218_frag_7,ML00000218,CHEMBL498908,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.798312
9333,validation_extract,ML00000218_frag_8,ML00000218,CHEMBL498908,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:58.798581
9334,validation_extract,ML00000218_frag_9,ML00000218,CHEMBL498908,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.799258
9335,validation_extract,ML00000218_frag_10,ML00000218,CHEMBL498908,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.799521
9336,validation_extract,ML00000218_frag_11,ML00000218,CHEMBL498908,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:58.799930
9337,validation_extract,ML00000218_frag_12,ML00000218,CHEMBL498908,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.800183
9338,validation_extract,ML00010207_frag_0,ML00010207,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:55:58.881566
9339,validation_extract,ML00010207_frag_1,ML00010207,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.881776
9340,validation_extract,ML00010207_frag_2,ML00010207,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.881966
9341,validation_extract,ML00010207_frag_3,ML00010207,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.882154
9342,validation_extract,ML00010207_frag_4,ML00010207,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.882330
9343,validation_extract,ML00010207_frag_5,ML00010207,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.882502
9344,validation_extract,ML00010207_frag_6,ML00010207,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:58.882848
9345,validation_extract,ML00010207_frag_7,ML00010207,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.883030
9346,validation_extract,ML00010207_frag_8,ML00010207,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.883207
9347,validation_extract,ML00010207_frag_9,ML00010207,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.883379
9348,validation_extract,ML00010271_frag_0,ML00010271,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:58.937393
9349,validation_extract,ML00010271_frag_1,ML00010271,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.937593
9350,validation_extract,ML00010271_frag_2,ML00010271,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.937772
9351,validation_extract,ML00010271_frag_3,ML00010271,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.937946
9352,validation_extract,ML00010271_frag_4,ML00010271,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:58.938119
9353,validation_extract,ML00010271_frag_5,ML00010271,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.938288
9354,validation_extract,ML00010271_frag_6,ML00010271,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.938455
9355,validation_extract,ML00010271_frag_7,ML00010271,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.938620
9356,validation_extract,ML00010271_frag_8,ML00010271,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:58.938785
9357,validation_extract,ML00010271_frag_9,ML00010271,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.938947
9358,validation_extract,ML00010271_frag_10,ML00010271,,13,[13*]O[C@@H]1C[C@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:58.939275
9359,validation_extract,ML00010271_frag_11,ML00010271,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:58.939449
9360,validation_extract,ML00003115_frag_0,ML00003115,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.001863
9361,validation_extract,ML00003115_frag_1,ML00003115,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.002148
9362,validation_extract,ML00003115_frag_2,ML00003115,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.002415
9363,validation_extract,ML00003115_frag_3,ML00003115,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.002636
9364,validation_extract,ML00003115_frag_4,ML00003115,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.002852
9365,validation_extract,ML00003115_frag_5,ML00003115,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.003079
9366,validation_extract,ML00003115_frag_6,ML00003115,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.003307
9367,validation_extract,ML00003115_frag_7,ML00003115,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.003686
9368,validation_extract,ML00003115_frag_8,ML00003115,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.003905
9369,validation_extract,ML00003115_frag_9,ML00003115,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.004116
9370,validation_extract,ML00003115_frag_10,ML00003115,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.004326
9371,validation_extract,ML00007782_frag_0,ML00007782,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.058716
9372,validation_extract,ML00007782_frag_1,ML00007782,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.058879
9373,validation_extract,ML00007782_frag_2,ML00007782,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.059034
9374,validation_extract,ML00007782_frag_3,ML00007782,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.059176
9375,validation_extract,ML00007782_frag_4,ML00007782,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.059318
9376,validation_extract,ML00007782_frag_5,ML00007782,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.059454
9377,validation_extract,ML00000209_frag_0,ML00000209,CHEMBL1214760,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.095996
9378,validation_extract,ML00000209_frag_1,ML00000209,CHEMBL1214760,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.096280
9379,validation_extract,ML00000209_frag_2,ML00000209,CHEMBL1214760,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.096536
9380,validation_extract,ML00000209_frag_3,ML00000209,CHEMBL1214760,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.096784
9381,validation_extract,ML00000209_frag_4,ML00000209,CHEMBL1214760,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.097008
9382,validation_extract,ML00000209_frag_5,ML00000209,CHEMBL1214760,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.097242
9383,validation_extract,ML00000209_frag_6,ML00000209,CHEMBL1214760,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.097886
9384,validation_extract,ML00000209_frag_7,ML00000209,CHEMBL1214760,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.098126
9385,validation_extract,ML00000209_frag_8,ML00000209,CHEMBL1214760,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.098351
9386,validation_extract,ML00000209_frag_9,ML00000209,CHEMBL1214760,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.098567
9387,validation_extract,ML00002816_frag_0,ML00002816,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.151184
9388,validation_extract,ML00002816_frag_1,ML00002816,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.151457
9389,validation_extract,ML00002816_frag_2,ML00002816,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.151710
9390,validation_extract,ML00002816_frag_3,ML00002816,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.151916
9391,validation_extract,ML00002816_frag_4,ML00002816,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.152128
9392,validation_extract,ML00002816_frag_5,ML00002816,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.152332
9393,validation_extract,ML00002816_frag_6,ML00002816,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.152544
9394,validation_extract,ML00002816_frag_7,ML00002816,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.152912
9395,validation_extract,ML00002816_frag_8,ML00002816,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.153133
9396,validation_extract,ML00002816_frag_9,ML00002816,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.153336
9397,validation_extract,ML00006161_frag_0,ML00006161,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.213935
9398,validation_extract,ML00006161_frag_1,ML00006161,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.214182
9399,validation_extract,ML00006161_frag_2,ML00006161,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.214413
9400,validation_extract,ML00006161_frag_3,ML00006161,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.214639
9401,validation_extract,ML00006161_frag_4,ML00006161,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.214861
9402,validation_extract,ML00006161_frag_5,ML00006161,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.215092
9403,validation_extract,ML00006161_frag_6,ML00006161,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.215311
9404,validation_extract,ML00006161_frag_7,ML00006161,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.215533
9405,validation_extract,ML00006161_frag_8,ML00006161,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.215767
9406,validation_extract,ML00006161_frag_9,ML00006161,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:55:59.216319
9407,validation_extract,ML00006161_frag_10,ML00006161,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.216552
9408,validation_extract,ML00006161_frag_11,ML00006161,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:55:59.216898
9409,validation_extract,ML00006161_frag_12,ML00006161,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.217124
9410,validation_extract,ML00002521_frag_0,ML00002521,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.294545
9411,validation_extract,ML00002521_frag_1,ML00002521,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.294874
9412,validation_extract,ML00002521_frag_2,ML00002521,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.295166
9413,validation_extract,ML00002521_frag_3,ML00002521,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.295450
9414,validation_extract,ML00002521_frag_4,ML00002521,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.295705
9415,validation_extract,ML00002521_frag_5,ML00002521,,10,[10*]OCC#Cc1ccc(-c2nnn(C)n2)s1,*OCC#Cc1ccc(-c2nnn(C)n2)s1,True,1,True,SINGLE,2026-03-19 06:55:59.296175
9416,validation_extract,ML00002521_frag_6,ML00002521,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.296590
9417,validation_extract,ML00002521_frag_7,ML00002521,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.296820
9418,validation_extract,ML00002521_frag_8,ML00002521,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.297055
9419,validation_extract,ML00002521_frag_9,ML00002521,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.297278
9420,validation_extract,ML00006912_frag_0,ML00006912,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.350425
9421,validation_extract,ML00006912_frag_1,ML00006912,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:59.350631
9422,validation_extract,ML00006912_frag_2,ML00006912,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:55:59.350810
9423,validation_extract,ML00006912_frag_3,ML00006912,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.350974
9424,validation_extract,ML00006912_frag_4,ML00006912,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.351126
9425,validation_extract,ML00006912_frag_5,ML00006912,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.351276
9426,validation_extract,ML00006912_frag_6,ML00006912,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:55:59.351433
9427,validation_extract,ML00006912_frag_7,ML00006912,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.351582
9428,validation_extract,ML00006912_frag_8,ML00006912,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.351727
9429,validation_extract,ML00007975_frag_0,ML00007975,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.404669
9430,validation_extract,ML00007975_frag_1,ML00007975,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.404831
9431,validation_extract,ML00004304_frag_0,ML00004304,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.430878
9432,validation_extract,ML00004304_frag_1,ML00004304,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.431126
9433,validation_extract,ML00004304_frag_2,ML00004304,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.431362
9434,validation_extract,ML00004304_frag_3,ML00004304,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.431560
9435,validation_extract,ML00004304_frag_4,ML00004304,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.431757
9436,validation_extract,ML00004304_frag_5,ML00004304,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.431958
9437,validation_extract,ML00004304_frag_6,ML00004304,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.432166
9438,validation_extract,ML00004304_frag_7,ML00004304,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.432516
9439,validation_extract,ML00004304_frag_8,ML00004304,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.432713
9440,validation_extract,ML00004304_frag_9,ML00004304,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.432923
9441,validation_extract,ML00000089_frag_0,ML00000089,CHEMBL1668420,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.482018
9442,validation_extract,ML00000089_frag_1,ML00000089,CHEMBL1668420,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.482185
9443,validation_extract,ML00006226_frag_0,ML00006226,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.509567
9444,validation_extract,ML00006226_frag_1,ML00006226,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.509827
9445,validation_extract,ML00006226_frag_2,ML00006226,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.510141
9446,validation_extract,ML00006226_frag_3,ML00006226,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.510373
9447,validation_extract,ML00006226_frag_4,ML00006226,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.510600
9448,validation_extract,ML00006226_frag_5,ML00006226,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.510826
9449,validation_extract,ML00006226_frag_6,ML00006226,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.511062
9450,validation_extract,ML00006226_frag_7,ML00006226,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.511463
9451,validation_extract,ML00006226_frag_8,ML00006226,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.511692
9452,validation_extract,ML00006226_frag_9,ML00006226,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:59.512033
9453,validation_extract,ML00006226_frag_10,ML00006226,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.512257
9454,validation_extract,ML00001571_frag_0,ML00001571,CHEMBL1269440,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.580837
9455,validation_extract,ML00001571_frag_1,ML00001571,CHEMBL1269440,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.581072
9456,validation_extract,ML00001571_frag_2,ML00001571,CHEMBL1269440,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.581287
9457,validation_extract,ML00001571_frag_3,ML00001571,CHEMBL1269440,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.581497
9458,validation_extract,ML00001571_frag_4,ML00001571,CHEMBL1269440,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.581703
9459,validation_extract,ML00001571_frag_5,ML00001571,CHEMBL1269440,7,[7*]OCCNC(=O)OCC,*OCCNC(=O)OCC,True,1,True,SINGLE,2026-03-19 06:55:59.581994
9460,validation_extract,ML00001571_frag_6,ML00001571,CHEMBL1269440,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.582206
9461,validation_extract,ML00001571_frag_7,ML00001571,CHEMBL1269440,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.582412
9462,validation_extract,ML00001571_frag_8,ML00001571,CHEMBL1269440,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.582614
9463,validation_extract,ML00001571_frag_9,ML00001571,CHEMBL1269440,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.582997
9464,validation_extract,ML00001571_frag_10,ML00001571,CHEMBL1269440,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.583205
9465,validation_extract,ML00001571_frag_11,ML00001571,CHEMBL1269440,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:55:59.583560
9466,validation_extract,ML00001571_frag_12,ML00001571,CHEMBL1269440,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.583769
9467,validation_extract,ML00004243_frag_0,ML00004243,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.650402
9468,validation_extract,ML00004243_frag_1,ML00004243,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.650662
9469,validation_extract,ML00004243_frag_2,ML00004243,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.650906
9470,validation_extract,ML00004243_frag_3,ML00004243,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.651109
9471,validation_extract,ML00004243_frag_4,ML00004243,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.651309
9472,validation_extract,ML00004243_frag_5,ML00004243,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.651504
9473,validation_extract,ML00004243_frag_6,ML00004243,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.651709
9474,validation_extract,ML00004243_frag_7,ML00004243,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.652063
9475,validation_extract,ML00004243_frag_8,ML00004243,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.652271
9476,validation_extract,ML00004243_frag_9,ML00004243,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.652468
9477,validation_extract,ML00006077_frag_0,ML00006077,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.704929
9478,validation_extract,ML00006077_frag_1,ML00006077,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.705177
9479,validation_extract,ML00006077_frag_2,ML00006077,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.705482
9480,validation_extract,ML00006077_frag_3,ML00006077,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.705707
9481,validation_extract,ML00006077_frag_4,ML00006077,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.705929
9482,validation_extract,ML00006077_frag_5,ML00006077,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.706147
9483,validation_extract,ML00006077_frag_6,ML00006077,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.706380
9484,validation_extract,ML00006077_frag_7,ML00006077,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.706793
9485,validation_extract,ML00006077_frag_8,ML00006077,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.707024
9486,validation_extract,ML00006077_frag_9,ML00006077,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:55:59.707364
9487,validation_extract,ML00006077_frag_10,ML00006077,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.707590
9488,validation_extract,ML00008794_frag_0,ML00008794,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:55:59.760208
9489,validation_extract,ML00008794_frag_1,ML00008794,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.760379
9490,validation_extract,ML00010150_frag_0,ML00010150,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.785581
9491,validation_extract,ML00010150_frag_1,ML00010150,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.785771
9492,validation_extract,ML00001802_frag_0,ML00001802,CHEMBL563902,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.815742
9493,validation_extract,ML00001802_frag_1,ML00001802,CHEMBL563902,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.815947
9494,validation_extract,ML00005863_frag_0,ML00005863,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.841314
9495,validation_extract,ML00005863_frag_1,ML00005863,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.841591
9496,validation_extract,ML00005863_frag_2,ML00005863,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.841858
9497,validation_extract,ML00005863_frag_3,ML00005863,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.842077
9498,validation_extract,ML00005863_frag_4,ML00005863,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.842289
9499,validation_extract,ML00005863_frag_5,ML00005863,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.842506
9500,validation_extract,ML00005863_frag_6,ML00005863,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.842732
9501,validation_extract,ML00005863_frag_7,ML00005863,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.843106
9502,validation_extract,ML00005863_frag_8,ML00005863,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.843322
9503,validation_extract,ML00005863_frag_9,ML00005863,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.843536
9504,validation_extract,ML00005863_frag_10,ML00005863,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.843743
9505,validation_extract,ML00005863_frag_11,ML00005863,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:55:59.843956
9506,validation_extract,ML00005957_frag_0,ML00005957,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.906729
9507,validation_extract,ML00005957_frag_1,ML00005957,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:55:59.906975
9508,validation_extract,ML00005957_frag_2,ML00005957,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.907278
9509,validation_extract,ML00005957_frag_3,ML00005957,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.907496
9510,validation_extract,ML00005957_frag_4,ML00005957,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.907705
9511,validation_extract,ML00005957_frag_5,ML00005957,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.907913
9512,validation_extract,ML00005957_frag_6,ML00005957,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.908131
9513,validation_extract,ML00005957_frag_7,ML00005957,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.908499
9514,validation_extract,ML00005957_frag_8,ML00005957,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.908723
9515,validation_extract,ML00005957_frag_9,ML00005957,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.908929
9516,validation_extract,ML00005957_frag_10,ML00005957,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.909133
9517,validation_extract,ML00006101_frag_0,ML00006101,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:55:59.963565
9518,validation_extract,ML00006101_frag_1,ML00006101,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.963818
9519,validation_extract,ML00006101_frag_2,ML00006101,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.964049
9520,validation_extract,ML00006101_frag_3,ML00006101,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:55:59.964270
9521,validation_extract,ML00006101_frag_4,ML00006101,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.964487
9522,validation_extract,ML00006101_frag_5,ML00006101,,7,[7*]=NOC1CCCN(c2ccc(-c3ccc(C)cc3)cc2)C1,*=NOC1CCCN(c2ccc(-c3ccc(C)cc3)cc2)C1,True,1,True,DOUBLE,2026-03-19 06:55:59.965020
9523,validation_extract,ML00006101_frag_6,ML00006101,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.965251
9524,validation_extract,ML00006101_frag_7,ML00006101,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.965471
9525,validation_extract,ML00006101_frag_8,ML00006101,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:55:59.965701
9526,validation_extract,ML00006101_frag_9,ML00006101,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:55:59.966079
9527,validation_extract,ML00006101_frag_10,ML00006101,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.966306
9528,validation_extract,ML00006101_frag_11,ML00006101,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:55:59.966522
9529,validation_extract,ML00006101_frag_12,ML00006101,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:55:59.966732
9530,validation_extract,ML00007958_frag_0,ML00007958,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.027791
9531,validation_extract,ML00007958_frag_1,ML00007958,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.027959
9532,validation_extract,ML00007134_frag_0,ML00007134,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.052598
9533,validation_extract,ML00007134_frag_1,ML00007134,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.052763
9534,validation_extract,ML00007134_frag_2,ML00007134,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.052916
9535,validation_extract,ML00007134_frag_3,ML00007134,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.053065
9536,validation_extract,ML00007134_frag_4,ML00007134,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.053213
9537,validation_extract,ML00007134_frag_5,ML00007134,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.053359
9538,validation_extract,ML00007134_frag_6,ML00007134,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.053503
9539,validation_extract,ML00007134_frag_7,ML00007134,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.053647
9540,validation_extract,ML00007134_frag_8,ML00007134,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.053789
9541,validation_extract,ML00007134_frag_9,ML00007134,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.053928
9542,validation_extract,ML00007134_frag_10,ML00007134,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.054069
9543,validation_extract,ML00007134_frag_11,ML00007134,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.054208
9544,validation_extract,ML00009456_frag_0,ML00009456,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.117822
9545,validation_extract,ML00009456_frag_1,ML00009456,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.118027
9546,validation_extract,ML00009456_frag_2,ML00009456,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.118225
9547,validation_extract,ML00009456_frag_3,ML00009456,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.118416
9548,validation_extract,ML00009456_frag_4,ML00009456,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.118607
9549,validation_extract,ML00009456_frag_5,ML00009456,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.118813
9550,validation_extract,ML00009456_frag_6,ML00009456,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.118996
9551,validation_extract,ML00009456_frag_7,ML00009456,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.119174
9552,validation_extract,ML00009456_frag_8,ML00009456,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.119524
9553,validation_extract,ML00009456_frag_9,ML00009456,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.119714
9554,validation_extract,ML00009456_frag_10,ML00009456,,13,[13*]O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.120037
9555,validation_extract,ML00009456_frag_11,ML00009456,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.120228
9556,validation_extract,ML00006360_frag_0,ML00006360,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.181819
9557,validation_extract,ML00006360_frag_1,ML00006360,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.182111
9558,validation_extract,ML00006360_frag_2,ML00006360,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.182382
9559,validation_extract,ML00006360_frag_3,ML00006360,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.182598
9560,validation_extract,ML00006360_frag_4,ML00006360,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.182817
9561,validation_extract,ML00006360_frag_5,ML00006360,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.183034
9562,validation_extract,ML00006360_frag_6,ML00006360,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:00.183258
9563,validation_extract,ML00006360_frag_7,ML00006360,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.183628
9564,validation_extract,ML00006360_frag_8,ML00006360,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.183844
9565,validation_extract,ML00006360_frag_9,ML00006360,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.184059
9566,validation_extract,ML00006360_frag_10,ML00006360,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.184268
9567,validation_extract,ML00005451_frag_0,ML00005451,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.239756
9568,validation_extract,ML00005451_frag_1,ML00005451,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.240027
9569,validation_extract,ML00005451_frag_2,ML00005451,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.240284
9570,validation_extract,ML00005451_frag_3,ML00005451,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.240533
9571,validation_extract,ML00005451_frag_4,ML00005451,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.240782
9572,validation_extract,ML00005451_frag_5,ML00005451,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:00.241162
9573,validation_extract,ML00005451_frag_6,ML00005451,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.241414
9574,validation_extract,ML00005451_frag_7,ML00005451,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.241662
9575,validation_extract,ML00005451_frag_8,ML00005451,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.241904
9576,validation_extract,ML00005451_frag_9,ML00005451,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:00.242450
9577,validation_extract,ML00005451_frag_10,ML00005451,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.242706
9578,validation_extract,ML00005451_frag_11,ML00005451,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.243122
9579,validation_extract,ML00005451_frag_12,ML00005451,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.243372
9580,validation_extract,ML00009169_frag_0,ML00009169,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.303764
9581,validation_extract,ML00009169_frag_1,ML00009169,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.303961
9582,validation_extract,ML00009169_frag_2,ML00009169,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:00.304169
9583,validation_extract,ML00009169_frag_3,ML00009169,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.304349
9584,validation_extract,ML00009169_frag_4,ML00009169,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.304525
9585,validation_extract,ML00009169_frag_5,ML00009169,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.304701
9586,validation_extract,ML00009169_frag_6,ML00009169,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:00.304886
9587,validation_extract,ML00009169_frag_7,ML00009169,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:00.305241
9588,validation_extract,ML00009169_frag_8,ML00009169,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.305422
9589,validation_extract,ML00009169_frag_9,ML00009169,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.305599
9590,validation_extract,ML00009169_frag_10,ML00009169,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.305774
9591,validation_extract,ML00004873_frag_0,ML00004873,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.361514
9592,validation_extract,ML00004873_frag_1,ML00004873,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.361765
9593,validation_extract,ML00004873_frag_2,ML00004873,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.362079
9594,validation_extract,ML00004873_frag_3,ML00004873,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.362311
9595,validation_extract,ML00004873_frag_4,ML00004873,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.362538
9596,validation_extract,ML00004873_frag_5,ML00004873,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.362763
9597,validation_extract,ML00004873_frag_6,ML00004873,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:00.363002
9598,validation_extract,ML00004873_frag_7,ML00004873,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.363407
9599,validation_extract,ML00004873_frag_8,ML00004873,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.363641
9600,validation_extract,ML00004873_frag_9,ML00004873,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:00.363989
9601,validation_extract,ML00004873_frag_10,ML00004873,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.364220
9602,validation_extract,ML00001618_frag_0,ML00001618,CHEMBL583097,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.419457
9603,validation_extract,ML00001618_frag_1,ML00001618,CHEMBL583097,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.419731
9604,validation_extract,ML00001618_frag_2,ML00001618,CHEMBL583097,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.419973
9605,validation_extract,ML00001618_frag_3,ML00001618,CHEMBL583097,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.420203
9606,validation_extract,ML00001618_frag_4,ML00001618,CHEMBL583097,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.420428
9607,validation_extract,ML00001618_frag_5,ML00001618,CHEMBL583097,7,[7*]OCCCCCC(=O)NC,*OCCCCCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:00.420752
9608,validation_extract,ML00001618_frag_6,ML00001618,CHEMBL583097,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.420977
9609,validation_extract,ML00001618_frag_7,ML00001618,CHEMBL583097,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.421198
9610,validation_extract,ML00001618_frag_8,ML00001618,CHEMBL583097,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.421416
9611,validation_extract,ML00001618_frag_9,ML00001618,CHEMBL583097,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.421834
9612,validation_extract,ML00001618_frag_10,ML00001618,CHEMBL583097,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.422087
9613,validation_extract,ML00001618_frag_11,ML00001618,CHEMBL583097,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.422467
9614,validation_extract,ML00001618_frag_12,ML00001618,CHEMBL583097,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.422695
9615,validation_extract,ML00008406_frag_0,ML00008406,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.483420
9616,validation_extract,ML00008406_frag_1,ML00008406,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.483587
9617,validation_extract,ML00008406_frag_2,ML00008406,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:00.483746
9618,validation_extract,ML00008406_frag_3,ML00008406,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.483894
9619,validation_extract,ML00008406_frag_4,ML00008406,,10,[10*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:00.484042
9620,validation_extract,ML00008406_frag_5,ML00008406,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.484187
9621,validation_extract,ML00008406_frag_6,ML00008406,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:00.484347
9622,validation_extract,ML00008406_frag_7,ML00008406,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.484493
9623,validation_extract,ML00008406_frag_8,ML00008406,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.484635
9624,validation_extract,ML00001380_frag_0,ML00001380,CHEMBL1528078,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.543211
9625,validation_extract,ML00001380_frag_1,ML00001380,CHEMBL1528078,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.543414
9626,validation_extract,ML00001380_frag_2,ML00001380,CHEMBL1528078,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.543602
9627,validation_extract,ML00001380_frag_3,ML00001380,CHEMBL1528078,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.543797
9628,validation_extract,ML00001380_frag_4,ML00001380,CHEMBL1528078,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.543995
9629,validation_extract,ML00001380_frag_5,ML00001380,CHEMBL1528078,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.544177
9630,validation_extract,ML00001380_frag_6,ML00001380,CHEMBL1528078,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.544366
9631,validation_extract,ML00001380_frag_7,ML00001380,CHEMBL1528078,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.544554
9632,validation_extract,ML00001380_frag_8,ML00001380,CHEMBL1528078,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.544741
9633,validation_extract,ML00001380_frag_9,ML00001380,CHEMBL1528078,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.545095
9634,validation_extract,ML00001380_frag_10,ML00001380,CHEMBL1528078,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.545295
9635,validation_extract,ML00001380_frag_11,ML00001380,CHEMBL1528078,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.545632
9636,validation_extract,ML00001380_frag_12,ML00001380,CHEMBL1528078,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.545828
9637,validation_extract,ML00003290_frag_0,ML00003290,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.614256
9638,validation_extract,ML00003290_frag_1,ML00003290,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.614536
9639,validation_extract,ML00003290_frag_2,ML00003290,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.614791
9640,validation_extract,ML00003290_frag_3,ML00003290,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.615008
9641,validation_extract,ML00003290_frag_4,ML00003290,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.615208
9642,validation_extract,ML00003290_frag_5,ML00003290,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.615422
9643,validation_extract,ML00003290_frag_6,ML00003290,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.615622
9644,validation_extract,ML00003290_frag_7,ML00003290,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.616023
9645,validation_extract,ML00003290_frag_8,ML00003290,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.616235
9646,validation_extract,ML00003290_frag_9,ML00003290,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.616449
9647,validation_extract,ML00003290_frag_10,ML00003290,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.616659
9648,validation_extract,ML00002412_frag_0,ML00002412,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.671585
9649,validation_extract,ML00002412_frag_1,ML00002412,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.671813
9650,validation_extract,ML00002412_frag_2,ML00002412,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.672024
9651,validation_extract,ML00002412_frag_3,ML00002412,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.672274
9652,validation_extract,ML00002412_frag_4,ML00002412,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.672482
9653,validation_extract,ML00002412_frag_5,ML00002412,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.672685
9654,validation_extract,ML00002412_frag_6,ML00002412,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.672888
9655,validation_extract,ML00002412_frag_7,ML00002412,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.673287
9656,validation_extract,ML00002412_frag_8,ML00002412,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.673498
9657,validation_extract,ML00002412_frag_9,ML00002412,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.673700
9658,validation_extract,ML00002412_frag_10,ML00002412,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.673901
9659,validation_extract,ML00004369_frag_0,ML00004369,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.742858
9660,validation_extract,ML00004369_frag_1,ML00004369,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.743128
9661,validation_extract,ML00004369_frag_2,ML00004369,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.743380
9662,validation_extract,ML00004369_frag_3,ML00004369,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.743624
9663,validation_extract,ML00004369_frag_4,ML00004369,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.743866
9664,validation_extract,ML00004369_frag_5,ML00004369,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:00.744249
9665,validation_extract,ML00004369_frag_6,ML00004369,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.744496
9666,validation_extract,ML00004369_frag_7,ML00004369,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.744734
9667,validation_extract,ML00004369_frag_8,ML00004369,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.744967
9668,validation_extract,ML00004369_frag_9,ML00004369,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN1CCCCC1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:56:00.745456
9669,validation_extract,ML00004369_frag_10,ML00004369,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.745704
9670,validation_extract,ML00004369_frag_11,ML00004369,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.746112
9671,validation_extract,ML00004369_frag_12,ML00004369,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.746355
9672,validation_extract,ML00004573_frag_0,ML00004573,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.809610
9673,validation_extract,ML00004573_frag_1,ML00004573,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.809872
9674,validation_extract,ML00004573_frag_2,ML00004573,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.810128
9675,validation_extract,ML00004573_frag_3,ML00004573,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.810380
9676,validation_extract,ML00004573_frag_4,ML00004573,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.810633
9677,validation_extract,ML00004573_frag_5,ML00004573,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.810882
9678,validation_extract,ML00004573_frag_6,ML00004573,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.811128
9679,validation_extract,ML00004573_frag_7,ML00004573,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.811362
9680,validation_extract,ML00004573_frag_8,ML00004573,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:00.811612
9681,validation_extract,ML00004573_frag_9,ML00004573,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.812274
9682,validation_extract,ML00004573_frag_10,ML00004573,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.812525
9683,validation_extract,ML00004573_frag_11,ML00004573,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.812916
9684,validation_extract,ML00004573_frag_12,ML00004573,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.813155
9685,validation_extract,ML00006488_frag_0,ML00006488,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:00.875504
9686,validation_extract,ML00006488_frag_1,ML00006488,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.875752
9687,validation_extract,ML00006488_frag_2,ML00006488,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.875996
9688,validation_extract,ML00006488_frag_3,ML00006488,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:56:00.876374
9689,validation_extract,ML00006488_frag_4,ML00006488,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.876604
9690,validation_extract,ML00006488_frag_5,ML00006488,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.876828
9691,validation_extract,ML00006488_frag_6,ML00006488,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:00.877058
9692,validation_extract,ML00006488_frag_7,ML00006488,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.877432
9693,validation_extract,ML00006488_frag_8,ML00006488,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.877657
9694,validation_extract,ML00006488_frag_9,ML00006488,,13,[13*]OCC#Cc1ccc2[nH]ccc2c1,*OCC#Cc1ccc2[nH]ccc2c1,True,1,True,SINGLE,2026-03-19 06:56:00.878037
9695,validation_extract,ML00006488_frag_10,ML00006488,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.878258
9696,validation_extract,ML00001779_frag_0,ML00001779,CHEMBL1094533,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.931992
9697,validation_extract,ML00001779_frag_1,ML00001779,CHEMBL1094533,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.932174
9698,validation_extract,ML00001779_frag_2,ML00001779,CHEMBL1094533,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.932353
9699,validation_extract,ML00001779_frag_3,ML00001779,CHEMBL1094533,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.932520
9700,validation_extract,ML00001779_frag_4,ML00001779,CHEMBL1094533,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:00.932682
9701,validation_extract,ML00009632_frag_0,ML00009632,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.968742
9702,validation_extract,ML00009632_frag_1,ML00009632,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.968950
9703,validation_extract,ML00009632_frag_2,ML00009632,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:00.969186
9704,validation_extract,ML00009632_frag_3,ML00009632,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.969381
9705,validation_extract,ML00009632_frag_4,ML00009632,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:00.969576
9706,validation_extract,ML00009632_frag_5,ML00009632,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.969778
9707,validation_extract,ML00009632_frag_6,ML00009632,,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1O,*OC1OC(C)CC(N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:00.970123
9708,validation_extract,ML00009632_frag_7,ML00009632,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.970317
9709,validation_extract,ML00009632_frag_8,ML00009632,,13,[13*]O[C@H]1C[C@H](OC)C(C=C)O1,*O[C@H]1C[C@H](OC)C(C=C)O1,True,1,True,SINGLE,2026-03-19 06:56:00.970636
9710,validation_extract,ML00009632_frag_9,ML00009632,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:00.970834
9711,validation_extract,ML00004175_frag_0,ML00004175,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.023743
9712,validation_extract,ML00004175_frag_1,ML00004175,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.023961
9713,validation_extract,ML00004175_frag_2,ML00004175,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.024165
9714,validation_extract,ML00004175_frag_3,ML00004175,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.024362
9715,validation_extract,ML00004175_frag_4,ML00004175,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.024557
9716,validation_extract,ML00004175_frag_5,ML00004175,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.024754
9717,validation_extract,ML00004175_frag_6,ML00004175,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.024951
9718,validation_extract,ML00004175_frag_7,ML00004175,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.025144
9719,validation_extract,ML00004175_frag_8,ML00004175,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.025335
9720,validation_extract,ML00004175_frag_9,ML00004175,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:01.025715
9721,validation_extract,ML00004175_frag_10,ML00004175,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.025916
9722,validation_extract,ML00004175_frag_11,ML00004175,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.026262
9723,validation_extract,ML00004175_frag_12,ML00004175,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.026469
9724,validation_extract,ML00001775_frag_0,ML00001775,CHEMBL3900978,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.086112
9725,validation_extract,ML00001775_frag_1,ML00001775,CHEMBL3900978,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.086290
9726,validation_extract,ML00001775_frag_2,ML00001775,CHEMBL3900978,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.086459
9727,validation_extract,ML00001775_frag_3,ML00001775,CHEMBL3900978,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.086615
9728,validation_extract,ML00001775_frag_4,ML00001775,CHEMBL3900978,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.086770
9729,validation_extract,ML00005400_frag_0,ML00005400,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.126215
9730,validation_extract,ML00005400_frag_1,ML00005400,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.126520
9731,validation_extract,ML00005400_frag_2,ML00005400,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.126792
9732,validation_extract,ML00005400_frag_3,ML00005400,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.127058
9733,validation_extract,ML00005400_frag_4,ML00005400,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.127333
9734,validation_extract,ML00005400_frag_5,ML00005400,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.127609
9735,validation_extract,ML00005400_frag_6,ML00005400,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.127869
9736,validation_extract,ML00005400_frag_7,ML00005400,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.128129
9737,validation_extract,ML00005400_frag_8,ML00005400,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:01.128405
9738,validation_extract,ML00005400_frag_9,ML00005400,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.128831
9739,validation_extract,ML00005400_frag_10,ML00005400,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.129102
9740,validation_extract,ML00005400_frag_11,ML00005400,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.129921
9741,validation_extract,ML00005400_frag_12,ML00005400,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.130203
9742,validation_extract,ML00004231_frag_0,ML00004231,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.193175
9743,validation_extract,ML00004231_frag_1,ML00004231,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.193431
9744,validation_extract,ML00004231_frag_2,ML00004231,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.193665
9745,validation_extract,ML00004231_frag_3,ML00004231,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.193898
9746,validation_extract,ML00004231_frag_4,ML00004231,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.194092
9747,validation_extract,ML00004231_frag_5,ML00004231,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:01.194295
9748,validation_extract,ML00004231_frag_6,ML00004231,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.194645
9749,validation_extract,ML00004231_frag_7,ML00004231,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.194844
9750,validation_extract,ML00004231_frag_8,ML00004231,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.195036
9751,validation_extract,ML00002560_frag_0,ML00002560,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.244918
9752,validation_extract,ML00002560_frag_1,ML00002560,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.245140
9753,validation_extract,ML00002560_frag_2,ML00002560,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.245345
9754,validation_extract,ML00002560_frag_3,ML00002560,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.245546
9755,validation_extract,ML00002560_frag_4,ML00002560,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.245743
9756,validation_extract,ML00002560_frag_5,ML00002560,,7,[7*]n1cccc1,*n1cccc1,True,1,True,SINGLE,2026-03-19 06:56:01.246020
9757,validation_extract,ML00002560_frag_6,ML00002560,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.246223
9758,validation_extract,ML00002560_frag_7,ML00002560,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.246433
9759,validation_extract,ML00002560_frag_8,ML00002560,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.246627
9760,validation_extract,ML00002560_frag_9,ML00002560,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.246980
9761,validation_extract,ML00002560_frag_10,ML00002560,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.247182
9762,validation_extract,ML00002560_frag_11,ML00002560,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.247524
9763,validation_extract,ML00002560_frag_12,ML00002560,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.247739
9764,validation_extract,ML00003616_frag_0,ML00003616,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.310522
9765,validation_extract,ML00003616_frag_1,ML00003616,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.310757
9766,validation_extract,ML00003616_frag_2,ML00003616,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.310964
9767,validation_extract,ML00003616_frag_3,ML00003616,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.311167
9768,validation_extract,ML00003616_frag_4,ML00003616,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.311368
9769,validation_extract,ML00003616_frag_5,ML00003616,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:56:01.311541
9770,validation_extract,ML00003616_frag_6,ML00003616,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.311712
9771,validation_extract,ML00003616_frag_7,ML00003616,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.311892
9772,validation_extract,ML00003616_frag_8,ML00003616,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.312081
9773,validation_extract,ML00003616_frag_9,ML00003616,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.312422
9774,validation_extract,ML00003616_frag_10,ML00003616,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.312621
9775,validation_extract,ML00003616_frag_11,ML00003616,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.312961
9776,validation_extract,ML00003616_frag_12,ML00003616,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.313157
9777,validation_extract,ML00003257_frag_0,ML00003257,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.374752
9778,validation_extract,ML00003257_frag_1,ML00003257,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.374977
9779,validation_extract,ML00003257_frag_2,ML00003257,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.375189
9780,validation_extract,ML00003257_frag_3,ML00003257,,7,[7*]=NOCC#Cc1cccnc1,*=NOCC#Cc1cccnc1,True,1,True,DOUBLE,2026-03-19 06:56:01.375529
9781,validation_extract,ML00003257_frag_4,ML00003257,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.375728
9782,validation_extract,ML00003257_frag_5,ML00003257,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.375921
9783,validation_extract,ML00003257_frag_6,ML00003257,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:01.376125
9784,validation_extract,ML00003257_frag_7,ML00003257,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.376490
9785,validation_extract,ML00003257_frag_8,ML00003257,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.376688
9786,validation_extract,ML00003257_frag_9,ML00003257,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.376881
9787,validation_extract,ML00003257_frag_10,ML00003257,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.377070
9788,validation_extract,ML00007984_frag_0,ML00007984,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.430375
9789,validation_extract,ML00002605_frag_0,ML00002605,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.452792
9790,validation_extract,ML00002605_frag_1,ML00002605,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.453018
9791,validation_extract,ML00002605_frag_2,ML00002605,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.453226
9792,validation_extract,ML00002605_frag_3,ML00002605,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.453431
9793,validation_extract,ML00002605_frag_4,ML00002605,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.453633
9794,validation_extract,ML00002605_frag_5,ML00002605,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:56:01.453926
9795,validation_extract,ML00002605_frag_6,ML00002605,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.454131
9796,validation_extract,ML00002605_frag_7,ML00002605,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.454334
9797,validation_extract,ML00002605_frag_8,ML00002605,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.454530
9798,validation_extract,ML00002605_frag_9,ML00002605,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.454892
9799,validation_extract,ML00002605_frag_10,ML00002605,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.455100
9800,validation_extract,ML00002605_frag_11,ML00002605,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.455444
9801,validation_extract,ML00002605_frag_12,ML00002605,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.455650
9802,validation_extract,ML00006563_frag_0,ML00006563,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.515970
9803,validation_extract,ML00006563_frag_1,ML00006563,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.516198
9804,validation_extract,ML00006563_frag_2,ML00006563,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.516416
9805,validation_extract,ML00006563_frag_3,ML00006563,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.516627
9806,validation_extract,ML00006563_frag_4,ML00006563,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.516832
9807,validation_extract,ML00006563_frag_5,ML00006563,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:01.517198
9808,validation_extract,ML00006563_frag_6,ML00006563,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.517413
9809,validation_extract,ML00006563_frag_7,ML00006563,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.517626
9810,validation_extract,ML00006563_frag_8,ML00006563,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.517837
9811,validation_extract,ML00006563_frag_9,ML00006563,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.518206
9812,validation_extract,ML00006563_frag_10,ML00006563,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.518419
9813,validation_extract,ML00006563_frag_11,ML00006563,,13,[13*]OC(=O)CCCCCCCC,*OC(=O)CCCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:01.518723
9814,validation_extract,ML00006563_frag_12,ML00006563,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.518942
9815,validation_extract,ML00004227_frag_0,ML00004227,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.585776
9816,validation_extract,ML00004227_frag_1,ML00004227,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.585997
9817,validation_extract,ML00004227_frag_2,ML00004227,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.586210
9818,validation_extract,ML00004227_frag_3,ML00004227,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccco1,*OC(=O)NCCNC(=O)/C=C/c1ccco1,True,1,True,SINGLE,2026-03-19 06:56:01.586606
9819,validation_extract,ML00004227_frag_4,ML00004227,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.586815
9820,validation_extract,ML00004227_frag_5,ML00004227,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.587014
9821,validation_extract,ML00004227_frag_6,ML00004227,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.587209
9822,validation_extract,ML00004227_frag_7,ML00004227,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.587406
9823,validation_extract,ML00004227_frag_8,ML00004227,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:01.587613
9824,validation_extract,ML00004227_frag_9,ML00004227,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.587962
9825,validation_extract,ML00004227_frag_10,ML00004227,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.588164
9826,validation_extract,ML00004227_frag_11,ML00004227,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.588360
9827,validation_extract,ML00004227_frag_12,ML00004227,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.588551
9828,validation_extract,ML00008443_frag_0,ML00008443,,3,[3*]CC(O)[C@@H]1CSC(=O)N1,*CC(O)[C@@H]1CSC(=O)N1,True,1,True,SINGLE,2026-03-19 06:56:01.658312
9829,validation_extract,ML00008443_frag_1,ML00008443,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.658488
9830,validation_extract,ML00008443_frag_2,ML00008443,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.658649
9831,validation_extract,ML00008443_frag_3,ML00008443,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.658804
9832,validation_extract,ML00002573_frag_0,ML00002573,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.691985
9833,validation_extract,ML00002573_frag_1,ML00002573,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.692212
9834,validation_extract,ML00002573_frag_2,ML00002573,,5,[5*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:01.692467
9835,validation_extract,ML00002573_frag_3,ML00002573,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.692680
9836,validation_extract,ML00002573_frag_4,ML00002573,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.692888
9837,validation_extract,ML00002573_frag_5,ML00002573,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.693112
9838,validation_extract,ML00002573_frag_6,ML00002573,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.693582
9839,validation_extract,ML00002573_frag_7,ML00002573,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.693827
9840,validation_extract,ML00002573_frag_8,ML00002573,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.694226
9841,validation_extract,ML00002573_frag_9,ML00002573,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.694437
9842,validation_extract,ML00003576_frag_0,ML00003576,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.747127
9843,validation_extract,ML00003576_frag_1,ML00003576,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.747338
9844,validation_extract,ML00003576_frag_2,ML00003576,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.747530
9845,validation_extract,ML00003576_frag_3,ML00003576,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.747721
9846,validation_extract,ML00003576_frag_4,ML00003576,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.747908
9847,validation_extract,ML00003576_frag_5,ML00003576,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.748097
9848,validation_extract,ML00003576_frag_6,ML00003576,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.748283
9849,validation_extract,ML00003576_frag_7,ML00003576,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.748470
9850,validation_extract,ML00003576_frag_8,ML00003576,,10,[10*]OC/C=C/c1ccc(Cl)cc1,*OC/C=C/c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:56:01.748816
9851,validation_extract,ML00003576_frag_9,ML00003576,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.749167
9852,validation_extract,ML00003576_frag_10,ML00003576,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.749363
9853,validation_extract,ML00003576_frag_11,ML00003576,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.749551
9854,validation_extract,ML00003576_frag_12,ML00003576,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.749734
9855,validation_extract,ML00003780_frag_0,ML00003780,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.811520
9856,validation_extract,ML00003780_frag_1,ML00003780,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.811735
9857,validation_extract,ML00003780_frag_2,ML00003780,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.811934
9858,validation_extract,ML00003780_frag_3,ML00003780,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.812129
9859,validation_extract,ML00003780_frag_4,ML00003780,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.812325
9860,validation_extract,ML00003780_frag_5,ML00003780,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.812518
9861,validation_extract,ML00003780_frag_6,ML00003780,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.812711
9862,validation_extract,ML00003780_frag_7,ML00003780,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:01.812915
9863,validation_extract,ML00003780_frag_8,ML00003780,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:56:01.813292
9864,validation_extract,ML00003780_frag_9,ML00003780,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.813492
9865,validation_extract,ML00003780_frag_10,ML00003780,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:01.813832
9866,validation_extract,ML00003780_frag_11,ML00003780,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.814028
9867,validation_extract,ML00005956_frag_0,ML00005956,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.871793
9868,validation_extract,ML00005956_frag_1,ML00005956,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.872057
9869,validation_extract,ML00005956_frag_2,ML00005956,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.872309
9870,validation_extract,ML00005956_frag_3,ML00005956,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.872518
9871,validation_extract,ML00005956_frag_4,ML00005956,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.872720
9872,validation_extract,ML00005956_frag_5,ML00005956,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.872922
9873,validation_extract,ML00005956_frag_6,ML00005956,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:01.873134
9874,validation_extract,ML00005956_frag_7,ML00005956,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.873493
9875,validation_extract,ML00005956_frag_8,ML00005956,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.873700
9876,validation_extract,ML00005956_frag_9,ML00005956,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.873900
9877,validation_extract,ML00002263_frag_0,ML00002263,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.931311
9878,validation_extract,ML00002263_frag_1,ML00002263,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.931546
9879,validation_extract,ML00002263_frag_2,ML00002263,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.931769
9880,validation_extract,ML00002263_frag_3,ML00002263,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.931980
9881,validation_extract,ML00002263_frag_4,ML00002263,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.932185
9882,validation_extract,ML00002263_frag_5,ML00002263,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.932387
9883,validation_extract,ML00002263_frag_6,ML00002263,,10,[10*]OCC#CCc1ccc(-c2csnn2)cc1,*OCC#CCc1ccc(-c2csnn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:01.932786
9884,validation_extract,ML00002263_frag_7,ML00002263,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.933162
9885,validation_extract,ML00002263_frag_8,ML00002263,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.933375
9886,validation_extract,ML00002263_frag_9,ML00002263,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.933579
9887,validation_extract,ML00002263_frag_10,ML00002263,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.933778
9888,validation_extract,ML00002263_frag_11,ML00002263,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:01.933981
9889,validation_extract,ML00009521_frag_0,ML00009521,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:01.991832
9890,validation_extract,ML00009521_frag_1,ML00009521,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.992047
9891,validation_extract,ML00009521_frag_2,ML00009521,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.992246
9892,validation_extract,ML00009521_frag_3,ML00009521,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.992438
9893,validation_extract,ML00009521_frag_4,ML00009521,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.992630
9894,validation_extract,ML00009521_frag_5,ML00009521,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:01.992823
9895,validation_extract,ML00009521_frag_6,ML00009521,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.993014
9896,validation_extract,ML00009521_frag_7,ML00009521,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.993205
9897,validation_extract,ML00009521_frag_8,ML00009521,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:01.993393
9898,validation_extract,ML00009521_frag_9,ML00009521,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:01.993743
9899,validation_extract,ML00009521_frag_10,ML00009521,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:01.993941
9900,validation_extract,ML00005396_frag_0,ML00005396,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.048923
9901,validation_extract,ML00005396_frag_1,ML00005396,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.049212
9902,validation_extract,ML00005396_frag_2,ML00005396,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.049484
9903,validation_extract,ML00005396_frag_3,ML00005396,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.049749
9904,validation_extract,ML00005396_frag_4,ML00005396,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.050015
9905,validation_extract,ML00005396_frag_5,ML00005396,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.050279
9906,validation_extract,ML00005396_frag_6,ML00005396,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.050543
9907,validation_extract,ML00005396_frag_7,ML00005396,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.050801
9908,validation_extract,ML00005396_frag_8,ML00005396,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.051081
9909,validation_extract,ML00005396_frag_9,ML00005396,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.051517
9910,validation_extract,ML00005396_frag_10,ML00005396,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.051790
9911,validation_extract,ML00005396_frag_11,ML00005396,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CC#Cc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4CC)CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CC#Cc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4CC)CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:02.052586
9912,validation_extract,ML00005396_frag_12,ML00005396,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.052867
9913,validation_extract,ML00008010_frag_0,ML00008010,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.114029
9914,validation_extract,ML00008010_frag_1,ML00008010,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.114191
9915,validation_extract,ML00008010_frag_2,ML00008010,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.114345
9916,validation_extract,ML00007399_frag_0,ML00007399,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:56:02.145994
9917,validation_extract,ML00007399_frag_1,ML00007399,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.146226
9918,validation_extract,ML00007399_frag_2,ML00007399,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.146414
9919,validation_extract,ML00007399_frag_3,ML00007399,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.146736
9920,validation_extract,ML00007399_frag_4,ML00007399,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.146964
9921,validation_extract,ML00004887_frag_0,ML00004887,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.185759
9922,validation_extract,ML00004887_frag_1,ML00004887,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.186036
9923,validation_extract,ML00004887_frag_2,ML00004887,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.186287
9924,validation_extract,ML00004887_frag_3,ML00004887,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.186530
9925,validation_extract,ML00004887_frag_4,ML00004887,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.186785
9926,validation_extract,ML00004887_frag_5,ML00004887,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.187036
9927,validation_extract,ML00004887_frag_6,ML00004887,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.187278
9928,validation_extract,ML00004887_frag_7,ML00004887,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.187523
9929,validation_extract,ML00004887_frag_8,ML00004887,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.187826
9930,validation_extract,ML00004887_frag_9,ML00004887,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:56:02.188645
9931,validation_extract,ML00004887_frag_10,ML00004887,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.188912
9932,validation_extract,ML00004887_frag_11,ML00004887,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:02.189283
9933,validation_extract,ML00004887_frag_12,ML00004887,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.189529
9934,validation_extract,ML00004775_frag_0,ML00004775,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.253855
9935,validation_extract,ML00004775_frag_1,ML00004775,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.254131
9936,validation_extract,ML00004775_frag_2,ML00004775,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.254386
9937,validation_extract,ML00004775_frag_3,ML00004775,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.254631
9938,validation_extract,ML00004775_frag_4,ML00004775,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.254869
9939,validation_extract,ML00004775_frag_5,ML00004775,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.255102
9940,validation_extract,ML00004775_frag_6,ML00004775,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:02.255589
9941,validation_extract,ML00004775_frag_7,ML00004775,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.255988
9942,validation_extract,ML00004775_frag_8,ML00004775,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.256231
9943,validation_extract,ML00004775_frag_9,ML00004775,,13,[13*]OC(=O)CCc1cccnc1,*OC(=O)CCc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:02.256588
9944,validation_extract,ML00004775_frag_10,ML00004775,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.256828
9945,validation_extract,ML00002967_frag_0,ML00002967,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.320845
9946,validation_extract,ML00002967_frag_1,ML00002967,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.321244
9947,validation_extract,ML00002967_frag_2,ML00002967,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.321778
9948,validation_extract,ML00002967_frag_3,ML00002967,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.322047
9949,validation_extract,ML00002967_frag_4,ML00002967,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.322284
9950,validation_extract,ML00002967_frag_5,ML00002967,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.322511
9951,validation_extract,ML00002967_frag_6,ML00002967,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.322743
9952,validation_extract,ML00002967_frag_7,ML00002967,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.323147
9953,validation_extract,ML00002967_frag_8,ML00002967,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.323377
9954,validation_extract,ML00002967_frag_9,ML00002967,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.323600
9955,validation_extract,ML00002967_frag_10,ML00002967,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.323817
9956,validation_extract,ML00009472_frag_0,ML00009472,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.389466
9957,validation_extract,ML00009472_frag_1,ML00009472,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.389695
9958,validation_extract,ML00009472_frag_2,ML00009472,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.389913
9959,validation_extract,ML00009472_frag_3,ML00009472,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.390124
9960,validation_extract,ML00009472_frag_4,ML00009472,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.390324
9961,validation_extract,ML00009472_frag_5,ML00009472,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.390519
9962,validation_extract,ML00009472_frag_6,ML00009472,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.390712
9963,validation_extract,ML00009472_frag_7,ML00009472,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.390903
9964,validation_extract,ML00009472_frag_8,ML00009472,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.391104
9965,validation_extract,ML00009472_frag_9,ML00009472,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.391465
9966,validation_extract,ML00009472_frag_10,ML00009472,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.391666
9967,validation_extract,ML00009472_frag_11,ML00009472,,13,[13*]OC(=O)NCCCOC,*OC(=O)NCCCOC,True,1,True,SINGLE,2026-03-19 06:56:02.391940
9968,validation_extract,ML00009472_frag_12,ML00009472,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.392132
9969,validation_extract,ML00000938_frag_0,ML00000938,CHEMBL268489,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.467615
9970,validation_extract,ML00000938_frag_1,ML00000938,CHEMBL268489,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.467885
9971,validation_extract,ML00000938_frag_2,ML00000938,CHEMBL268489,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.468137
9972,validation_extract,ML00000938_frag_3,ML00000938,CHEMBL268489,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.468361
9973,validation_extract,ML00000938_frag_4,ML00000938,CHEMBL268489,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.468574
9974,validation_extract,ML00000938_frag_5,ML00000938,CHEMBL268489,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.468785
9975,validation_extract,ML00000938_frag_6,ML00000938,CHEMBL268489,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.469011
9976,validation_extract,ML00000938_frag_7,ML00000938,CHEMBL268489,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.469401
9977,validation_extract,ML00000938_frag_8,ML00000938,CHEMBL268489,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.469618
9978,validation_extract,ML00000938_frag_9,ML00000938,CHEMBL268489,13,[13*]OC(=O)C1CCOC1,*OC(=O)C1CCOC1,True,1,True,SINGLE,2026-03-19 06:56:02.469923
9979,validation_extract,ML00000938_frag_10,ML00000938,CHEMBL268489,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.470146
9980,validation_extract,ML00007311_frag_0,ML00007311,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.550841
9981,validation_extract,ML00007311_frag_1,ML00007311,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.551071
9982,validation_extract,ML00003523_frag_0,ML00003523,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.579314
9983,validation_extract,ML00003523_frag_1,ML00003523,,3,[3*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.579541
9984,validation_extract,ML00003523_frag_2,ML00003523,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.579753
9985,validation_extract,ML00003523_frag_3,ML00003523,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.579952
9986,validation_extract,ML00003523_frag_4,ML00003523,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.580153
9987,validation_extract,ML00003523_frag_5,ML00003523,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.580350
9988,validation_extract,ML00003523_frag_6,ML00003523,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.580562
9989,validation_extract,ML00003523_frag_7,ML00003523,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.580755
9990,validation_extract,ML00003523_frag_8,ML00003523,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.580951
9991,validation_extract,ML00003523_frag_9,ML00003523,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.581163
9992,validation_extract,ML00003523_frag_10,ML00003523,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.581525
9993,validation_extract,ML00003523_frag_11,ML00003523,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.581725
9994,validation_extract,ML00003523_frag_12,ML00003523,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:02.582066
9995,validation_extract,ML00003523_frag_13,ML00003523,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.582268
9996,validation_extract,ML00010813_frag_0,ML00010813,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.649080
9997,validation_extract,ML00010813_frag_1,ML00010813,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.649392
9998,validation_extract,ML00002802_frag_0,ML00002802,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.678789
9999,validation_extract,ML00002802_frag_1,ML00002802,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.679050
10000,validation_extract,ML00002802_frag_2,ML00002802,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.679272
10001,validation_extract,ML00002802_frag_3,ML00002802,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.679512
10002,validation_extract,ML00002802_frag_4,ML00002802,,7,[7*]=NC(=O)CN,*=NC(=O)CN,True,1,True,DOUBLE,2026-03-19 06:56:02.679802
10003,validation_extract,ML00002802_frag_5,ML00002802,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.680011
10004,validation_extract,ML00002802_frag_6,ML00002802,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.680230
10005,validation_extract,ML00002802_frag_7,ML00002802,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.680646
10006,validation_extract,ML00002802_frag_8,ML00002802,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.680857
10007,validation_extract,ML00002802_frag_9,ML00002802,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.681066
10008,validation_extract,ML00002802_frag_10,ML00002802,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.681273
10009,validation_extract,ML00005959_frag_0,ML00005959,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.744782
10010,validation_extract,ML00005959_frag_1,ML00005959,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.745032
10011,validation_extract,ML00005959_frag_2,ML00005959,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.745264
10012,validation_extract,ML00005959_frag_3,ML00005959,,7,[7*]=NOCC#Cc1ccc(C(=O)c2ccccc2)s1,*=NOCC#Cc1ccc(C(=O)c2ccccc2)s1,True,1,True,DOUBLE,2026-03-19 06:56:02.745719
10013,validation_extract,ML00005959_frag_4,ML00005959,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.745939
10014,validation_extract,ML00005959_frag_5,ML00005959,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.746150
10015,validation_extract,ML00005959_frag_6,ML00005959,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.746367
10016,validation_extract,ML00005959_frag_7,ML00005959,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.746734
10017,validation_extract,ML00005959_frag_8,ML00005959,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.747069
10018,validation_extract,ML00005959_frag_9,ML00005959,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.747323
10019,validation_extract,ML00005959_frag_10,ML00005959,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.747563
10020,validation_extract,ML00005502_frag_0,ML00005502,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.808189
10021,validation_extract,ML00005502_frag_1,ML00005502,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.808433
10022,validation_extract,ML00005502_frag_2,ML00005502,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.808660
10023,validation_extract,ML00005502_frag_3,ML00005502,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:02.808877
10024,validation_extract,ML00005502_frag_4,ML00005502,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.809094
10025,validation_extract,ML00005502_frag_5,ML00005502,,7,[7*]=NOCCNCCCOCCCNCc1cc(Cl)cc(Cl)c1,*=NOCCNCCCOCCCNCc1cc(Cl)cc(Cl)c1,True,1,True,DOUBLE,2026-03-19 06:56:02.809588
10026,validation_extract,ML00005502_frag_6,ML00005502,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.809819
10027,validation_extract,ML00005502_frag_7,ML00005502,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.810046
10028,validation_extract,ML00005502_frag_8,ML00005502,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.810275
10029,validation_extract,ML00005502_frag_9,ML00005502,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.810734
10030,validation_extract,ML00005502_frag_10,ML00005502,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.811055
10031,validation_extract,ML00005502_frag_11,ML00005502,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.811410
10032,validation_extract,ML00005502_frag_12,ML00005502,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.811670
10033,validation_extract,ML00006758_frag_0,ML00006758,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.878910
10034,validation_extract,ML00006758_frag_1,ML00006758,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.879103
10035,validation_extract,ML00008799_frag_0,ML00008799,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:02.902706
10036,validation_extract,ML00004218_frag_0,ML00004218,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.932669
10037,validation_extract,ML00004218_frag_1,ML00004218,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.932905
10038,validation_extract,ML00004218_frag_2,ML00004218,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.933128
10039,validation_extract,ML00004218_frag_3,ML00004218,,7,[7*]=NOC/C=C/c1cncc(C(N)=O)c1,*=NOC/C=C/c1cncc(C(N)=O)c1,True,1,True,DOUBLE,2026-03-19 06:56:02.933518
10040,validation_extract,ML00004218_frag_4,ML00004218,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.933733
10041,validation_extract,ML00004218_frag_5,ML00004218,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.933938
10042,validation_extract,ML00004218_frag_6,ML00004218,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.934159
10043,validation_extract,ML00004218_frag_7,ML00004218,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.934519
10044,validation_extract,ML00004218_frag_8,ML00004218,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.934728
10045,validation_extract,ML00004218_frag_9,ML00004218,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.934932
10046,validation_extract,ML00004218_frag_10,ML00004218,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.935140
10047,validation_extract,ML00004218_frag_11,ML00004218,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:02.935339
10048,validation_extract,ML00002474_frag_0,ML00002474,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:02.993757
10049,validation_extract,ML00002474_frag_1,ML00002474,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.994013
10050,validation_extract,ML00002474_frag_2,ML00002474,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.994248
10051,validation_extract,ML00002474_frag_3,ML00002474,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.994448
10052,validation_extract,ML00002474_frag_4,ML00002474,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.994643
10053,validation_extract,ML00002474_frag_5,ML00002474,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.994835
10054,validation_extract,ML00002474_frag_6,ML00002474,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:02.995040
10055,validation_extract,ML00002474_frag_7,ML00002474,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:02.995390
10056,validation_extract,ML00002474_frag_8,ML00002474,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.995589
10057,validation_extract,ML00002474_frag_9,ML00002474,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:02.995785
10058,validation_extract,ML00002474_frag_10,ML00002474,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:02.995975
10059,validation_extract,ML00001880_frag_0,ML00001880,CHEMBL1099228,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.049199
10060,validation_extract,ML00001880_frag_1,ML00001880,CHEMBL1099228,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.049369
10061,validation_extract,ML00001880_frag_2,ML00001880,CHEMBL1099228,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.049525
10062,validation_extract,ML00001880_frag_3,ML00001880,CHEMBL1099228,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.049673
10063,validation_extract,ML00006400_frag_0,ML00006400,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.082407
10064,validation_extract,ML00006400_frag_1,ML00006400,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.082642
10065,validation_extract,ML00006400_frag_2,ML00006400,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.082861
10066,validation_extract,ML00006400_frag_3,ML00006400,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.083074
10067,validation_extract,ML00006400_frag_4,ML00006400,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.083287
10068,validation_extract,ML00006400_frag_5,ML00006400,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.083501
10069,validation_extract,ML00006400_frag_6,ML00006400,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.083709
10070,validation_extract,ML00006400_frag_7,ML00006400,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.083919
10071,validation_extract,ML00006400_frag_8,ML00006400,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.084145
10072,validation_extract,ML00006400_frag_9,ML00006400,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.084515
10073,validation_extract,ML00006400_frag_10,ML00006400,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.084734
10074,validation_extract,ML00006400_frag_11,ML00006400,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.085224
10075,validation_extract,ML00006400_frag_12,ML00006400,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.085446
10076,validation_extract,ML00010713_frag_0,ML00010713,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.145930
10077,validation_extract,ML00010713_frag_1,ML00010713,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.146139
10078,validation_extract,ML00010713_frag_2,ML00010713,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.146327
10079,validation_extract,ML00010713_frag_3,ML00010713,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.146505
10080,validation_extract,ML00010713_frag_4,ML00010713,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.146678
10081,validation_extract,ML00010713_frag_5,ML00010713,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.146846
10082,validation_extract,ML00010713_frag_6,ML00010713,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.147030
10083,validation_extract,ML00010713_frag_7,ML00010713,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.147357
10084,validation_extract,ML00010713_frag_8,ML00010713,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.147536
10085,validation_extract,ML00010713_frag_9,ML00010713,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.147711
10086,validation_extract,ML00010713_frag_10,ML00010713,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.147883
10087,validation_extract,ML00003829_frag_0,ML00003829,,3,[3*]C1=CCCC1,*C1=CCCC1,True,1,True,SINGLE,2026-03-19 06:56:03.213262
10088,validation_extract,ML00003829_frag_1,ML00003829,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.213512
10089,validation_extract,ML00003829_frag_2,ML00003829,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.213717
10090,validation_extract,ML00003829_frag_3,ML00003829,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.213903
10091,validation_extract,ML00003829_frag_4,ML00003829,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.214102
10092,validation_extract,ML00003829_frag_5,ML00003829,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.214293
10093,validation_extract,ML00003829_frag_6,ML00003829,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.214483
10094,validation_extract,ML00003829_frag_7,ML00003829,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.214673
10095,validation_extract,ML00003829_frag_8,ML00003829,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.215026
10096,validation_extract,ML00003829_frag_9,ML00003829,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.215227
10097,validation_extract,ML00003829_frag_10,ML00003829,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.215573
10098,validation_extract,ML00003829_frag_11,ML00003829,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.215772
10099,validation_extract,ML00005731_frag_0,ML00005731,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.274031
10100,validation_extract,ML00005731_frag_1,ML00005731,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.274274
10101,validation_extract,ML00005731_frag_2,ML00005731,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.274504
10102,validation_extract,ML00005731_frag_3,ML00005731,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.274718
10103,validation_extract,ML00005731_frag_4,ML00005731,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.274930
10104,validation_extract,ML00005731_frag_5,ML00005731,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.275177
10105,validation_extract,ML00005731_frag_6,ML00005731,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.275546
10106,validation_extract,ML00005731_frag_7,ML00005731,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.275761
10107,validation_extract,ML00005731_frag_8,ML00005731,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.276015
10108,validation_extract,ML00002194_frag_0,ML00002194,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.323318
10109,validation_extract,ML00002194_frag_1,ML00002194,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.323591
10110,validation_extract,ML00002194_frag_2,ML00002194,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.323853
10111,validation_extract,ML00002194_frag_3,ML00002194,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.324066
10112,validation_extract,ML00002194_frag_4,ML00002194,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.324275
10113,validation_extract,ML00002194_frag_5,ML00002194,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.324483
10114,validation_extract,ML00002194_frag_6,ML00002194,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.324704
10115,validation_extract,ML00002194_frag_7,ML00002194,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.325065
10116,validation_extract,ML00002194_frag_8,ML00002194,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.325278
10117,validation_extract,ML00002194_frag_9,ML00002194,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.325483
10118,validation_extract,ML00002194_frag_10,ML00002194,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.325697
10119,validation_extract,ML00001744_frag_0,ML00001744,CHEMBL1095673,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.377848
10120,validation_extract,ML00001744_frag_1,ML00001744,CHEMBL1095673,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.378027
10121,validation_extract,ML00001744_frag_2,ML00001744,CHEMBL1095673,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.378198
10122,validation_extract,ML00001744_frag_3,ML00001744,CHEMBL1095673,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.378361
10123,validation_extract,ML00001744_frag_4,ML00001744,CHEMBL1095673,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.378520
10124,validation_extract,ML00006344_frag_0,ML00006344,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.413573
10125,validation_extract,ML00006344_frag_1,ML00006344,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:03.413819
10126,validation_extract,ML00006344_frag_2,ML00006344,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.414125
10127,validation_extract,ML00006344_frag_3,ML00006344,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.414340
10128,validation_extract,ML00006344_frag_4,ML00006344,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.414550
10129,validation_extract,ML00006344_frag_5,ML00006344,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.414758
10130,validation_extract,ML00006344_frag_6,ML00006344,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.414977
10131,validation_extract,ML00006344_frag_7,ML00006344,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.415347
10132,validation_extract,ML00006344_frag_8,ML00006344,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.415561
10133,validation_extract,ML00006344_frag_9,ML00006344,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.415771
10134,validation_extract,ML00006344_frag_10,ML00006344,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.415976
10135,validation_extract,ML00007812_frag_0,ML00007812,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.469302
10136,validation_extract,ML00007812_frag_1,ML00007812,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.469480
10137,validation_extract,ML00002963_frag_0,ML00002963,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.494815
10138,validation_extract,ML00002963_frag_1,ML00002963,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.495042
10139,validation_extract,ML00002963_frag_2,ML00002963,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.495258
10140,validation_extract,ML00002963_frag_3,ML00002963,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.495470
10141,validation_extract,ML00002963_frag_4,ML00002963,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.495680
10142,validation_extract,ML00002963_frag_5,ML00002963,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.495896
10143,validation_extract,ML00002963_frag_6,ML00002963,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.496102
10144,validation_extract,ML00002963_frag_7,ML00002963,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.496310
10145,validation_extract,ML00002963_frag_8,ML00002963,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.496517
10146,validation_extract,ML00002963_frag_9,ML00002963,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](NCCNCCNCc2nccs2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](NCCNCCNCc2nccs2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.497008
10147,validation_extract,ML00002963_frag_10,ML00002963,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.497235
10148,validation_extract,ML00002963_frag_11,ML00002963,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.497596
10149,validation_extract,ML00002963_frag_12,ML00002963,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.497807
10150,validation_extract,ML00004828_frag_0,ML00004828,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.559638
10151,validation_extract,ML00004828_frag_1,ML00004828,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.559903
10152,validation_extract,ML00004828_frag_2,ML00004828,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.560150
10153,validation_extract,ML00004828_frag_3,ML00004828,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.560402
10154,validation_extract,ML00004828_frag_4,ML00004828,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.560645
10155,validation_extract,ML00004828_frag_5,ML00004828,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.560893
10156,validation_extract,ML00004828_frag_6,ML00004828,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.561218
10157,validation_extract,ML00004828_frag_7,ML00004828,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.561510
10158,validation_extract,ML00004828_frag_8,ML00004828,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.561782
10159,validation_extract,ML00004828_frag_9,ML00004828,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.562198
10160,validation_extract,ML00004828_frag_10,ML00004828,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.562429
10161,validation_extract,ML00004828_frag_11,ML00004828,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.563073
10162,validation_extract,ML00004828_frag_12,ML00004828,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.563337
10163,validation_extract,ML00001648_frag_0,ML00001648,CHEMBL1269450,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.626779
10164,validation_extract,ML00001648_frag_1,ML00001648,CHEMBL1269450,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.627024
10165,validation_extract,ML00001648_frag_2,ML00001648,CHEMBL1269450,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.627251
10166,validation_extract,ML00001648_frag_3,ML00001648,CHEMBL1269450,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.627470
10167,validation_extract,ML00001648_frag_4,ML00001648,CHEMBL1269450,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.627682
10168,validation_extract,ML00001648_frag_5,ML00001648,CHEMBL1269450,7,[7*]OCc1ccncc1,*OCc1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:03.628014
10169,validation_extract,ML00001648_frag_6,ML00001648,CHEMBL1269450,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.628228
10170,validation_extract,ML00001648_frag_7,ML00001648,CHEMBL1269450,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.628442
10171,validation_extract,ML00001648_frag_8,ML00001648,CHEMBL1269450,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.628648
10172,validation_extract,ML00001648_frag_9,ML00001648,CHEMBL1269450,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.629039
10173,validation_extract,ML00001648_frag_10,ML00001648,CHEMBL1269450,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.629256
10174,validation_extract,ML00001648_frag_11,ML00001648,CHEMBL1269450,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.629615
10175,validation_extract,ML00001648_frag_12,ML00001648,CHEMBL1269450,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.629831
10176,validation_extract,ML00002613_frag_0,ML00002613,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.699011
10177,validation_extract,ML00002613_frag_1,ML00002613,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.699231
10178,validation_extract,ML00002613_frag_2,ML00002613,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.699434
10179,validation_extract,ML00002613_frag_3,ML00002613,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.699634
10180,validation_extract,ML00002613_frag_4,ML00002613,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.699831
10181,validation_extract,ML00002613_frag_5,ML00002613,,7,[7*]NCCCC#N,*NCCCC#N,True,1,True,SINGLE,2026-03-19 06:56:03.700078
10182,validation_extract,ML00002613_frag_6,ML00002613,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.700272
10183,validation_extract,ML00002613_frag_7,ML00002613,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.700466
10184,validation_extract,ML00002613_frag_8,ML00002613,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.700656
10185,validation_extract,ML00002613_frag_9,ML00002613,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:03.700978
10186,validation_extract,ML00002613_frag_10,ML00002613,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.701187
10187,validation_extract,ML00002613_frag_11,ML00002613,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.701503
10188,validation_extract,ML00002613_frag_12,ML00002613,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.701701
10189,validation_extract,ML00005839_frag_0,ML00005839,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.763759
10190,validation_extract,ML00005839_frag_1,ML00005839,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.763995
10191,validation_extract,ML00005839_frag_2,ML00005839,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.764220
10192,validation_extract,ML00005839_frag_3,ML00005839,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.764432
10193,validation_extract,ML00005839_frag_4,ML00005839,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.764650
10194,validation_extract,ML00005839_frag_5,ML00005839,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.764864
10195,validation_extract,ML00005839_frag_6,ML00005839,,10,[10*]OC(=O)NN(C)CCc1ccc(-c2cnccn2)cc1,*OC(=O)NN(C)CCc1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:03.765329
10196,validation_extract,ML00005839_frag_7,ML00005839,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.765701
10197,validation_extract,ML00005839_frag_8,ML00005839,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.765922
10198,validation_extract,ML00005839_frag_9,ML00005839,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.766140
10199,validation_extract,ML00005839_frag_10,ML00005839,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.766351
10200,validation_extract,ML00006467_frag_0,ML00006467,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.824831
10201,validation_extract,ML00006467_frag_1,ML00006467,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.825102
10202,validation_extract,ML00006467_frag_2,ML00006467,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.825345
10203,validation_extract,ML00006467_frag_3,ML00006467,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.825576
10204,validation_extract,ML00006467_frag_4,ML00006467,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.825810
10205,validation_extract,ML00006467_frag_5,ML00006467,,7,[7*]NCCCCCCCCCC,*NCCCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:03.826126
10206,validation_extract,ML00006467_frag_6,ML00006467,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.826343
10207,validation_extract,ML00006467_frag_7,ML00006467,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.826552
10208,validation_extract,ML00006467_frag_8,ML00006467,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:03.826761
10209,validation_extract,ML00006467_frag_9,ML00006467,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:03.827111
10210,validation_extract,ML00006467_frag_10,ML00006467,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.827419
10211,validation_extract,ML00006467_frag_11,ML00006467,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:03.827835
10212,validation_extract,ML00006467_frag_12,ML00006467,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.828105
10213,validation_extract,ML00000479_frag_0,ML00000479,CHEMBL275467,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.905024
10214,validation_extract,ML00000479_frag_1,ML00000479,CHEMBL275467,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.905290
10215,validation_extract,ML00000479_frag_2,ML00000479,CHEMBL275467,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.905542
10216,validation_extract,ML00000479_frag_3,ML00000479,CHEMBL275467,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.905760
10217,validation_extract,ML00000479_frag_4,ML00000479,CHEMBL275467,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.905975
10218,validation_extract,ML00000479_frag_5,ML00000479,CHEMBL275467,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.906190
10219,validation_extract,ML00000479_frag_6,ML00000479,CHEMBL275467,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.906413
10220,validation_extract,ML00000479_frag_7,ML00000479,CHEMBL275467,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.906811
10221,validation_extract,ML00000479_frag_8,ML00000479,CHEMBL275467,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.907030
10222,validation_extract,ML00000479_frag_9,ML00000479,CHEMBL275467,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:03.907366
10223,validation_extract,ML00000479_frag_10,ML00000479,CHEMBL275467,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.907583
10224,validation_extract,ML00007723_frag_0,ML00007723,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.961536
10225,validation_extract,ML00007723_frag_1,ML00007723,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.961726
10226,validation_extract,ML00003252_frag_0,ML00003252,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:03.989202
10227,validation_extract,ML00003252_frag_1,ML00003252,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.989482
10228,validation_extract,ML00003252_frag_2,ML00003252,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.989734
10229,validation_extract,ML00003252_frag_3,ML00003252,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:03.990088
10230,validation_extract,ML00003252_frag_4,ML00003252,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.990362
10231,validation_extract,ML00003252_frag_5,ML00003252,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.990626
10232,validation_extract,ML00003252_frag_6,ML00003252,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:03.990872
10233,validation_extract,ML00003252_frag_7,ML00003252,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:03.991683
10234,validation_extract,ML00003252_frag_8,ML00003252,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.991961
10235,validation_extract,ML00003252_frag_9,ML00003252,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:03.992179
10236,validation_extract,ML00003252_frag_10,ML00003252,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:03.992380
10237,validation_extract,ML00003293_frag_0,ML00003293,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.050171
10238,validation_extract,ML00003293_frag_1,ML00003293,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.050412
10239,validation_extract,ML00003293_frag_2,ML00003293,,6,[6*]CNCc1cccnc1,*CNCc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:04.050765
10240,validation_extract,ML00003293_frag_3,ML00003293,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.050986
10241,validation_extract,ML00003293_frag_4,ML00003293,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.051196
10242,validation_extract,ML00003293_frag_5,ML00003293,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.051401
10243,validation_extract,ML00003293_frag_6,ML00003293,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.051615
10244,validation_extract,ML00003293_frag_7,ML00003293,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:04.052018
10245,validation_extract,ML00003293_frag_8,ML00003293,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.052234
10246,validation_extract,ML00003293_frag_9,ML00003293,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.052444
10247,validation_extract,ML00003293_frag_10,ML00003293,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.052647
10248,validation_extract,ML00003088_frag_0,ML00003088,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.109587
10249,validation_extract,ML00003088_frag_1,ML00003088,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.109815
10250,validation_extract,ML00003088_frag_2,ML00003088,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.110027
10251,validation_extract,ML00003088_frag_3,ML00003088,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.110254
10252,validation_extract,ML00003088_frag_4,ML00003088,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.110479
10253,validation_extract,ML00003088_frag_5,ML00003088,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.110689
10254,validation_extract,ML00003088_frag_6,ML00003088,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.110890
10255,validation_extract,ML00003088_frag_7,ML00003088,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:04.111232
10256,validation_extract,ML00003088_frag_8,ML00003088,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.111442
10257,validation_extract,ML00003088_frag_9,ML00003088,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:04.111774
10258,validation_extract,ML00003088_frag_10,ML00003088,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.111982
10259,validation_extract,ML00004353_frag_0,ML00004353,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.166172
10260,validation_extract,ML00004353_frag_1,ML00004353,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.166399
10261,validation_extract,ML00004353_frag_2,ML00004353,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.166606
10262,validation_extract,ML00004353_frag_3,ML00004353,,5,[5*]OC(=O)NCCNC(=O)c1ccc(Cl)cc1,*OC(=O)NCCNC(=O)c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:56:04.166996
10263,validation_extract,ML00004353_frag_4,ML00004353,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.167208
10264,validation_extract,ML00004353_frag_5,ML00004353,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.167411
10265,validation_extract,ML00004353_frag_6,ML00004353,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.167614
10266,validation_extract,ML00004353_frag_7,ML00004353,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.167812
10267,validation_extract,ML00004353_frag_8,ML00004353,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.168023
10268,validation_extract,ML00004353_frag_9,ML00004353,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.168382
10269,validation_extract,ML00004353_frag_10,ML00004353,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.168590
10270,validation_extract,ML00004353_frag_11,ML00004353,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.168799
10271,validation_extract,ML00004353_frag_12,ML00004353,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.169003
10272,validation_extract,ML00008022_frag_0,ML00008022,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.228436
10273,validation_extract,ML00003905_frag_0,ML00003905,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.251289
10274,validation_extract,ML00003905_frag_1,ML00003905,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.251511
10275,validation_extract,ML00003905_frag_2,ML00003905,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.251716
10276,validation_extract,ML00003905_frag_3,ML00003905,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.251998
10277,validation_extract,ML00003905_frag_4,ML00003905,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.252226
10278,validation_extract,ML00003905_frag_5,ML00003905,,7,[7*]=NOC/C=C/c1cncnc1,*=NOC/C=C/c1cncnc1,True,1,True,DOUBLE,2026-03-19 06:56:04.252586
10279,validation_extract,ML00003905_frag_6,ML00003905,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.252803
10280,validation_extract,ML00003905_frag_7,ML00003905,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.253138
10281,validation_extract,ML00003905_frag_8,ML00003905,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.253485
10282,validation_extract,ML00003905_frag_9,ML00003905,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.253871
10283,validation_extract,ML00003905_frag_10,ML00003905,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.254095
10284,validation_extract,ML00003905_frag_11,ML00003905,,13,[13*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:04.254333
10285,validation_extract,ML00003905_frag_12,ML00003905,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.254534
10286,validation_extract,ML00004273_frag_0,ML00004273,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.320603
10287,validation_extract,ML00004273_frag_1,ML00004273,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.320826
10288,validation_extract,ML00004273_frag_2,ML00004273,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.321029
10289,validation_extract,ML00004273_frag_3,ML00004273,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.321225
10290,validation_extract,ML00004273_frag_4,ML00004273,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.321420
10291,validation_extract,ML00004273_frag_5,ML00004273,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.321616
10292,validation_extract,ML00004273_frag_6,ML00004273,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.321810
10293,validation_extract,ML00004273_frag_7,ML00004273,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.322006
10294,validation_extract,ML00004273_frag_8,ML00004273,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.322209
10295,validation_extract,ML00004273_frag_9,ML00004273,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:04.322558
10296,validation_extract,ML00004273_frag_10,ML00004273,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.322760
10297,validation_extract,ML00004273_frag_11,ML00004273,,13,[13*]OC(=O)CNC(=O)OCc1ccccc1,*OC(=O)CNC(=O)OCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:04.323119
10298,validation_extract,ML00004273_frag_12,ML00004273,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.323323
10299,validation_extract,ML00001603_frag_0,ML00001603,CHEMBL1778053,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.384571
10300,validation_extract,ML00001603_frag_1,ML00001603,CHEMBL1778053,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.384796
10301,validation_extract,ML00001603_frag_2,ML00001603,CHEMBL1778053,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.385007
10302,validation_extract,ML00001603_frag_3,ML00001603,CHEMBL1778053,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.385212
10303,validation_extract,ML00001603_frag_4,ML00001603,CHEMBL1778053,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.385420
10304,validation_extract,ML00001603_frag_5,ML00001603,CHEMBL1778053,7,[7*]OCC(=O)N(C)C,*OCC(=O)N(C)C,True,1,True,SINGLE,2026-03-19 06:56:04.385690
10305,validation_extract,ML00001603_frag_6,ML00001603,CHEMBL1778053,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.385897
10306,validation_extract,ML00001603_frag_7,ML00001603,CHEMBL1778053,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.386104
10307,validation_extract,ML00001603_frag_8,ML00001603,CHEMBL1778053,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.386305
10308,validation_extract,ML00001603_frag_9,ML00001603,CHEMBL1778053,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.386684
10309,validation_extract,ML00001603_frag_10,ML00001603,CHEMBL1778053,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.386892
10310,validation_extract,ML00001603_frag_11,ML00001603,CHEMBL1778053,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:04.387230
10311,validation_extract,ML00001603_frag_12,ML00001603,CHEMBL1778053,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.387436
10312,validation_extract,ML00008502_frag_0,ML00008502,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.446915
10313,validation_extract,ML00008502_frag_1,ML00008502,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.447092
10314,validation_extract,ML00008502_frag_2,ML00008502,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.447248
10315,validation_extract,ML00008502_frag_3,ML00008502,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.447401
10316,validation_extract,ML00003785_frag_0,ML00003785,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.479819
10317,validation_extract,ML00003785_frag_1,ML00003785,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.480029
10318,validation_extract,ML00003785_frag_2,ML00003785,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.480224
10319,validation_extract,ML00003785_frag_3,ML00003785,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.480414
10320,validation_extract,ML00003785_frag_4,ML00003785,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.480599
10321,validation_extract,ML00003785_frag_5,ML00003785,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.480788
10322,validation_extract,ML00003785_frag_6,ML00003785,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.480974
10323,validation_extract,ML00003785_frag_7,ML00003785,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.481161
10324,validation_extract,ML00003785_frag_8,ML00003785,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.481358
10325,validation_extract,ML00003785_frag_9,ML00003785,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.481712
10326,validation_extract,ML00003785_frag_10,ML00003785,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.481906
10327,validation_extract,ML00003785_frag_11,ML00003785,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:04.482214
10328,validation_extract,ML00003785_frag_12,ML00003785,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.482404
10329,validation_extract,ML00002448_frag_0,ML00002448,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.544504
10330,validation_extract,ML00002448_frag_1,ML00002448,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.544732
10331,validation_extract,ML00002448_frag_2,ML00002448,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.544939
10332,validation_extract,ML00002448_frag_3,ML00002448,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.545145
10333,validation_extract,ML00002448_frag_4,ML00002448,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.545345
10334,validation_extract,ML00002448_frag_5,ML00002448,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.545545
10335,validation_extract,ML00002448_frag_6,ML00002448,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.545750
10336,validation_extract,ML00002448_frag_7,ML00002448,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.545947
10337,validation_extract,ML00002448_frag_8,ML00002448,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.546157
10338,validation_extract,ML00002448_frag_9,ML00002448,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.546556
10339,validation_extract,ML00002448_frag_10,ML00002448,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.546762
10340,validation_extract,ML00002448_frag_11,ML00002448,,13,[13*]OC(=O)Cc1ccc([N+](=O)[O-])cc1,*OC(=O)Cc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:56:04.547109
10341,validation_extract,ML00002448_frag_12,ML00002448,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.547310
10342,validation_extract,ML00007745_frag_0,ML00007745,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.608011
10343,validation_extract,ML00007745_frag_1,ML00007745,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.608184
10344,validation_extract,ML00007745_frag_2,ML00007745,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.608351
10345,validation_extract,ML00005616_frag_0,ML00005616,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.645430
10346,validation_extract,ML00005616_frag_1,ML00005616,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.645667
10347,validation_extract,ML00005616_frag_2,ML00005616,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.645974
10348,validation_extract,ML00005616_frag_3,ML00005616,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.646190
10349,validation_extract,ML00005616_frag_4,ML00005616,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.646400
10350,validation_extract,ML00005616_frag_5,ML00005616,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.646610
10351,validation_extract,ML00005616_frag_6,ML00005616,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.646831
10352,validation_extract,ML00005616_frag_7,ML00005616,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.647208
10353,validation_extract,ML00005616_frag_8,ML00005616,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.647423
10354,validation_extract,ML00005616_frag_9,ML00005616,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.647632
10355,validation_extract,ML00005616_frag_10,ML00005616,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.647839
10356,validation_extract,ML00005616_frag_11,ML00005616,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:04.648043
10357,validation_extract,ML00005846_frag_0,ML00005846,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.705661
10358,validation_extract,ML00005846_frag_1,ML00005846,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.705885
10359,validation_extract,ML00005846_frag_2,ML00005846,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.706095
10360,validation_extract,ML00005846_frag_3,ML00005846,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.706297
10361,validation_extract,ML00005846_frag_4,ML00005846,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.706497
10362,validation_extract,ML00005846_frag_5,ML00005846,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.706697
10363,validation_extract,ML00005846_frag_6,ML00005846,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.706893
10364,validation_extract,ML00005846_frag_7,ML00005846,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.707092
10365,validation_extract,ML00005846_frag_8,ML00005846,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.707303
10366,validation_extract,ML00005846_frag_9,ML00005846,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.707752
10367,validation_extract,ML00005846_frag_10,ML00005846,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.707963
10368,validation_extract,ML00005846_frag_11,ML00005846,,13,[13*]OC(=O)Cc1ccc(F)cc1,*OC(=O)Cc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:56:04.708291
10369,validation_extract,ML00005846_frag_12,ML00005846,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.708496
10370,validation_extract,ML00007143_frag_0,ML00007143,,3,[3*]C(C)C(=O)CCCC1CC(=O)NC(=O)C1,*C(C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:04.767154
10371,validation_extract,ML00007143_frag_1,ML00007143,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.767337
10372,validation_extract,ML00007143_frag_2,ML00007143,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.767510
10373,validation_extract,ML00007143_frag_3,ML00007143,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.767681
10374,validation_extract,ML00007143_frag_4,ML00007143,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:04.767865
10375,validation_extract,ML00003038_frag_0,ML00003038,,3,[3*][C@H](C)[C@H](C)O,*[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:56:04.811484
10376,validation_extract,ML00003038_frag_1,ML00003038,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.811718
10377,validation_extract,ML00003038_frag_2,ML00003038,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:04.811977
10378,validation_extract,ML00003038_frag_3,ML00003038,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.812185
10379,validation_extract,ML00003038_frag_4,ML00003038,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.812391
10380,validation_extract,ML00003038_frag_5,ML00003038,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.812602
10381,validation_extract,ML00003038_frag_6,ML00003038,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.812803
10382,validation_extract,ML00003038_frag_7,ML00003038,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.813002
10383,validation_extract,ML00003038_frag_8,ML00003038,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.813351
10384,validation_extract,ML00003038_frag_9,ML00003038,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.813557
10385,validation_extract,ML00003038_frag_10,ML00003038,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:04.813935
10386,validation_extract,ML00003038_frag_11,ML00003038,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.814147
10387,validation_extract,ML00008446_frag_0,ML00008446,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.872504
10388,validation_extract,ML00008446_frag_1,ML00008446,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.872679
10389,validation_extract,ML00008446_frag_2,ML00008446,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:04.872847
10390,validation_extract,ML00008446_frag_3,ML00008446,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.872993
10391,validation_extract,ML00008446_frag_4,ML00008446,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.873144
10392,validation_extract,ML00008446_frag_5,ML00008446,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:04.873302
10393,validation_extract,ML00008446_frag_6,ML00008446,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.873449
10394,validation_extract,ML00008446_frag_7,ML00008446,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.873593
10395,validation_extract,ML00003455_frag_0,ML00003455,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.917458
10396,validation_extract,ML00003455_frag_1,ML00003455,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.917665
10397,validation_extract,ML00003455_frag_2,ML00003455,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.917865
10398,validation_extract,ML00003455_frag_3,ML00003455,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.918050
10399,validation_extract,ML00003455_frag_4,ML00003455,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.918240
10400,validation_extract,ML00003455_frag_5,ML00003455,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.918435
10401,validation_extract,ML00003455_frag_6,ML00003455,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.918622
10402,validation_extract,ML00003455_frag_7,ML00003455,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.918816
10403,validation_extract,ML00003455_frag_8,ML00003455,,10,[10*]OCCNCCc1ccccc1,*OCCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:04.919152
10404,validation_extract,ML00003455_frag_9,ML00003455,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:04.919503
10405,validation_extract,ML00003455_frag_10,ML00003455,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.919705
10406,validation_extract,ML00003455_frag_11,ML00003455,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:04.919902
10407,validation_extract,ML00003455_frag_12,ML00003455,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.920091
10408,validation_extract,ML00004371_frag_0,ML00004371,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:04.981772
10409,validation_extract,ML00004371_frag_1,ML00004371,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.982030
10410,validation_extract,ML00004371_frag_2,ML00004371,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.982281
10411,validation_extract,ML00004371_frag_3,ML00004371,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.982522
10412,validation_extract,ML00004371_frag_4,ML00004371,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.982763
10413,validation_extract,ML00004371_frag_5,ML00004371,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:04.983132
10414,validation_extract,ML00004371_frag_6,ML00004371,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.983375
10415,validation_extract,ML00004371_frag_7,ML00004371,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.983614
10416,validation_extract,ML00004371_frag_8,ML00004371,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:04.983849
10417,validation_extract,ML00004371_frag_9,ML00004371,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:04.984335
10418,validation_extract,ML00004371_frag_10,ML00004371,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.984580
10419,validation_extract,ML00004371_frag_11,ML00004371,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:04.984992
10420,validation_extract,ML00004371_frag_12,ML00004371,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:04.985233
10421,validation_extract,ML00000044_frag_0,ML00000044,CHEMBL1668419,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.051011
10422,validation_extract,ML00000044_frag_1,ML00000044,CHEMBL1668419,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.051185
10423,validation_extract,ML00006155_frag_0,ML00006155,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.078231
10424,validation_extract,ML00006155_frag_1,ML00006155,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.078481
10425,validation_extract,ML00006155_frag_2,ML00006155,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.078708
10426,validation_extract,ML00006155_frag_3,ML00006155,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.078931
10427,validation_extract,ML00006155_frag_4,ML00006155,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.079161
10428,validation_extract,ML00006155_frag_5,ML00006155,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.079381
10429,validation_extract,ML00006155_frag_6,ML00006155,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.079600
10430,validation_extract,ML00006155_frag_7,ML00006155,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.079819
10431,validation_extract,ML00006155_frag_8,ML00006155,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.080051
10432,validation_extract,ML00006155_frag_9,ML00006155,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.080433
10433,validation_extract,ML00006155_frag_10,ML00006155,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.080659
10434,validation_extract,ML00006155_frag_11,ML00006155,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccc3c(c2)OCO3)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccc3c(c2)OCO3)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:05.081225
10435,validation_extract,ML00006155_frag_12,ML00006155,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.081462
10436,validation_extract,ML00006177_frag_0,ML00006177,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.144383
10437,validation_extract,ML00006177_frag_1,ML00006177,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.144662
10438,validation_extract,ML00006177_frag_2,ML00006177,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.144915
10439,validation_extract,ML00006177_frag_3,ML00006177,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:56:05.145370
10440,validation_extract,ML00006177_frag_4,ML00006177,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.145622
10441,validation_extract,ML00006177_frag_5,ML00006177,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.145851
10442,validation_extract,ML00006177_frag_6,ML00006177,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.146089
10443,validation_extract,ML00006177_frag_7,ML00006177,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.146477
10444,validation_extract,ML00006177_frag_8,ML00006177,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.146721
10445,validation_extract,ML00006177_frag_9,ML00006177,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:05.147083
10446,validation_extract,ML00006177_frag_10,ML00006177,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.147323
10447,validation_extract,ML00004246_frag_0,ML00004246,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.209764
10448,validation_extract,ML00004246_frag_1,ML00004246,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.210013
10449,validation_extract,ML00004246_frag_2,ML00004246,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.210252
10450,validation_extract,ML00004246_frag_3,ML00004246,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.210451
10451,validation_extract,ML00004246_frag_4,ML00004246,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.210658
10452,validation_extract,ML00004246_frag_5,ML00004246,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.210857
10453,validation_extract,ML00004246_frag_6,ML00004246,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.211063
10454,validation_extract,ML00004246_frag_7,ML00004246,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.211427
10455,validation_extract,ML00004246_frag_8,ML00004246,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.211684
10456,validation_extract,ML00004246_frag_9,ML00004246,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.211912
10457,validation_extract,ML00004712_frag_0,ML00004712,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.272410
10458,validation_extract,ML00004712_frag_1,ML00004712,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.272738
10459,validation_extract,ML00004712_frag_2,ML00004712,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.272992
10460,validation_extract,ML00004712_frag_3,ML00004712,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.273235
10461,validation_extract,ML00004712_frag_4,ML00004712,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.273473
10462,validation_extract,ML00004712_frag_5,ML00004712,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:05.273889
10463,validation_extract,ML00004712_frag_6,ML00004712,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.274133
10464,validation_extract,ML00004712_frag_7,ML00004712,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.274367
10465,validation_extract,ML00004712_frag_8,ML00004712,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.274600
10466,validation_extract,ML00004712_frag_9,ML00004712,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.274996
10467,validation_extract,ML00004712_frag_10,ML00004712,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.275223
10468,validation_extract,ML00004712_frag_11,ML00004712,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)C(C)C)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)C(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:05.275645
10469,validation_extract,ML00004712_frag_12,ML00004712,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.275882
10470,validation_extract,ML00005835_frag_0,ML00005835,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.342407
10471,validation_extract,ML00005835_frag_1,ML00005835,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.342655
10472,validation_extract,ML00005835_frag_2,ML00005835,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.342884
10473,validation_extract,ML00005835_frag_3,ML00005835,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.343151
10474,validation_extract,ML00005835_frag_4,ML00005835,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:05.343422
10475,validation_extract,ML00005835_frag_5,ML00005835,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.343656
10476,validation_extract,ML00005835_frag_6,ML00005835,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.343883
10477,validation_extract,ML00005835_frag_7,ML00005835,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.344337
10478,validation_extract,ML00005835_frag_8,ML00005835,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.344564
10479,validation_extract,ML00005835_frag_9,ML00005835,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.344781
10480,validation_extract,ML00005835_frag_10,ML00005835,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.344996
10481,validation_extract,ML00006776_frag_0,ML00006776,,3,[3*]C=CC/C=C/C(=C)C,*C=CC/C=C/C(=C)C,True,1,True,SINGLE,2026-03-19 06:56:05.400289
10482,validation_extract,ML00006776_frag_1,ML00006776,,5,[5*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:05.400499
10483,validation_extract,ML00006776_frag_2,ML00006776,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.400716
10484,validation_extract,ML00006776_frag_3,ML00006776,,9,[9*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:05.400885
10485,validation_extract,ML00006776_frag_4,ML00006776,,11,[11*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:05.401046
10486,validation_extract,ML00006776_frag_5,ML00006776,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:05.401203
10487,validation_extract,ML00005574_frag_0,ML00005574,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.442680
10488,validation_extract,ML00005574_frag_1,ML00005574,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.442942
10489,validation_extract,ML00005574_frag_2,ML00005574,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.443185
10490,validation_extract,ML00005574_frag_3,ML00005574,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.443422
10491,validation_extract,ML00005574_frag_4,ML00005574,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.443643
10492,validation_extract,ML00005574_frag_5,ML00005574,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.443869
10493,validation_extract,ML00005574_frag_6,ML00005574,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.444104
10494,validation_extract,ML00005574_frag_7,ML00005574,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.444511
10495,validation_extract,ML00005574_frag_8,ML00005574,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.444736
10496,validation_extract,ML00005574_frag_9,ML00005574,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1ccc2c(c1)OCO2,*OC(=O)N1CC(C)(C)C[C@@H]1c1ccc2c(c1)OCO2,True,1,True,SINGLE,2026-03-19 06:56:05.445245
10497,validation_extract,ML00005574_frag_10,ML00005574,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.445475
10498,validation_extract,ML00006222_frag_0,ML00006222,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.518413
10499,validation_extract,ML00006222_frag_1,ML00006222,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.518711
10500,validation_extract,ML00006222_frag_2,ML00006222,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.518974
10501,validation_extract,ML00006222_frag_3,ML00006222,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.519218
10502,validation_extract,ML00006222_frag_4,ML00006222,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.519471
10503,validation_extract,ML00006222_frag_5,ML00006222,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.519706
10504,validation_extract,ML00006222_frag_6,ML00006222,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:05.520587
10505,validation_extract,ML00006222_frag_7,ML00006222,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.521258
10506,validation_extract,ML00006222_frag_8,ML00006222,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.521539
10507,validation_extract,ML00006222_frag_9,ML00006222,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:05.521947
10508,validation_extract,ML00006222_frag_10,ML00006222,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.522193
10509,validation_extract,ML00003750_frag_0,ML00003750,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.581822
10510,validation_extract,ML00003750_frag_1,ML00003750,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.582050
10511,validation_extract,ML00003750_frag_2,ML00003750,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.582255
10512,validation_extract,ML00003750_frag_3,ML00003750,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.582455
10513,validation_extract,ML00003750_frag_4,ML00003750,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.582655
10514,validation_extract,ML00003750_frag_5,ML00003750,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.582853
10515,validation_extract,ML00003750_frag_6,ML00003750,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.583049
10516,validation_extract,ML00003750_frag_7,ML00003750,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.583243
10517,validation_extract,ML00003750_frag_8,ML00003750,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.583448
10518,validation_extract,ML00003750_frag_9,ML00003750,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.583805
10519,validation_extract,ML00003750_frag_10,ML00003750,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.584008
10520,validation_extract,ML00003750_frag_11,ML00003750,,13,[13*]OC(=O)Cc1ccccc1[N+](=O)[O-],*OC(=O)Cc1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:56:05.584355
10521,validation_extract,ML00003750_frag_12,ML00003750,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.584556
10522,validation_extract,ML00004248_frag_0,ML00004248,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.645691
10523,validation_extract,ML00004248_frag_1,ML00004248,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.645914
10524,validation_extract,ML00004248_frag_2,ML00004248,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.646124
10525,validation_extract,ML00004248_frag_3,ML00004248,,5,[5*]OC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1,*OC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:56:05.646540
10526,validation_extract,ML00004248_frag_4,ML00004248,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.646754
10527,validation_extract,ML00004248_frag_5,ML00004248,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.646960
10528,validation_extract,ML00004248_frag_6,ML00004248,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.647161
10529,validation_extract,ML00004248_frag_7,ML00004248,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.647367
10530,validation_extract,ML00004248_frag_8,ML00004248,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.647580
10531,validation_extract,ML00004248_frag_9,ML00004248,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.647938
10532,validation_extract,ML00004248_frag_10,ML00004248,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.648146
10533,validation_extract,ML00004248_frag_11,ML00004248,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.648349
10534,validation_extract,ML00004248_frag_12,ML00004248,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.648552
10535,validation_extract,ML00005640_frag_0,ML00005640,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.710764
10536,validation_extract,ML00005640_frag_1,ML00005640,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.711028
10537,validation_extract,ML00005640_frag_2,ML00005640,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.711264
10538,validation_extract,ML00005640_frag_3,ML00005640,,7,[7*]=NOC/C=C/c1cccnc1N,*=NOC/C=C/c1cccnc1N,True,1,True,DOUBLE,2026-03-19 06:56:05.711653
10539,validation_extract,ML00005640_frag_4,ML00005640,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.711884
10540,validation_extract,ML00005640_frag_5,ML00005640,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.712103
10541,validation_extract,ML00005640_frag_6,ML00005640,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.712336
10542,validation_extract,ML00005640_frag_7,ML00005640,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.712723
10543,validation_extract,ML00005640_frag_8,ML00005640,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.712950
10544,validation_extract,ML00005640_frag_9,ML00005640,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:05.713284
10545,validation_extract,ML00005640_frag_10,ML00005640,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.713504
10546,validation_extract,ML00001752_frag_0,ML00001752,CHEMBL1094532,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.767159
10547,validation_extract,ML00001752_frag_1,ML00001752,CHEMBL1094532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.767347
10548,validation_extract,ML00001752_frag_2,ML00001752,CHEMBL1094532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.767533
10549,validation_extract,ML00001752_frag_3,ML00001752,CHEMBL1094532,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.767703
10550,validation_extract,ML00001752_frag_4,ML00001752,CHEMBL1094532,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.767874
10551,validation_extract,ML00010247_frag_0,ML00010247,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.808809
10552,validation_extract,ML00010247_frag_1,ML00010247,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.809008
10553,validation_extract,ML00004341_frag_0,ML00004341,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.841898
10554,validation_extract,ML00004341_frag_1,ML00004341,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.842142
10555,validation_extract,ML00004341_frag_2,ML00004341,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.842357
10556,validation_extract,ML00004341_frag_3,ML00004341,,5,[5*]OC(=O)NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,*OC(=O)NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:56:05.842794
10557,validation_extract,ML00004341_frag_4,ML00004341,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.843012
10558,validation_extract,ML00004341_frag_5,ML00004341,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.843225
10559,validation_extract,ML00004341_frag_6,ML00004341,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.843433
10560,validation_extract,ML00004341_frag_7,ML00004341,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.843641
10561,validation_extract,ML00004341_frag_8,ML00004341,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.843862
10562,validation_extract,ML00004341_frag_9,ML00004341,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.844244
10563,validation_extract,ML00004341_frag_10,ML00004341,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.844462
10564,validation_extract,ML00004341_frag_11,ML00004341,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.844675
10565,validation_extract,ML00004341_frag_12,ML00004341,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.844887
10566,validation_extract,ML00006492_frag_0,ML00006492,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.907966
10567,validation_extract,ML00006492_frag_1,ML00006492,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.908219
10568,validation_extract,ML00006492_frag_2,ML00006492,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.908458
10569,validation_extract,ML00006492_frag_3,ML00006492,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.908683
10570,validation_extract,ML00006492_frag_4,ML00006492,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.908913
10571,validation_extract,ML00006492_frag_5,ML00006492,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.909130
10572,validation_extract,ML00006492_frag_6,ML00006492,,10,[10*]OC(=O)NC/C=C/C=C/c1cccnc1,*OC(=O)NC/C=C/C=C/c1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:05.909532
10573,validation_extract,ML00006492_frag_7,ML00006492,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.909913
10574,validation_extract,ML00006492_frag_8,ML00006492,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.910142
10575,validation_extract,ML00006492_frag_9,ML00006492,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:05.910472
10576,validation_extract,ML00006492_frag_10,ML00006492,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.910699
10577,validation_extract,ML00003703_frag_0,ML00003703,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:05.967815
10578,validation_extract,ML00003703_frag_1,ML00003703,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.968044
10579,validation_extract,ML00003703_frag_2,ML00003703,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.968250
10580,validation_extract,ML00003703_frag_3,ML00003703,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:05.968454
10581,validation_extract,ML00003703_frag_4,ML00003703,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.968654
10582,validation_extract,ML00003703_frag_5,ML00003703,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:05.968857
10583,validation_extract,ML00003703_frag_6,ML00003703,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.969055
10584,validation_extract,ML00003703_frag_7,ML00003703,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.969254
10585,validation_extract,ML00003703_frag_8,ML00003703,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:05.969470
10586,validation_extract,ML00003703_frag_9,ML00003703,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(=N)N)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(=N)N)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:05.969854
10587,validation_extract,ML00003703_frag_10,ML00003703,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.970064
10588,validation_extract,ML00003703_frag_11,ML00003703,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:05.970419
10589,validation_extract,ML00003703_frag_12,ML00003703,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:05.970626
10590,validation_extract,ML00007369_frag_0,ML00007369,,3,[3*]C[C@@H](O)/C(C)=C/c1csc(C)n1,*C[C@@H](O)/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:56:06.031710
10591,validation_extract,ML00007369_frag_1,ML00007369,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.031902
10592,validation_extract,ML00007369_frag_2,ML00007369,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.032072
10593,validation_extract,ML00007369_frag_3,ML00007369,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.032237
10594,validation_extract,ML00007369_frag_4,ML00007369,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.032404
10595,validation_extract,ML00007369_frag_5,ML00007369,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.032564
10596,validation_extract,ML00007369_frag_6,ML00007369,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.032725
10597,validation_extract,ML00007369_frag_7,ML00007369,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.032883
10598,validation_extract,ML00007369_frag_8,ML00007369,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.033039
10599,validation_extract,ML00007369_frag_9,ML00007369,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.033196
10600,validation_extract,ML00000480_frag_0,ML00000480,CHEMBL3734952,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.082783
10601,validation_extract,ML00000480_frag_1,ML00000480,CHEMBL3734952,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.083036
10602,validation_extract,ML00000480_frag_2,ML00000480,CHEMBL3734952,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.083275
10603,validation_extract,ML00000480_frag_3,ML00000480,CHEMBL3734952,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.083507
10604,validation_extract,ML00000480_frag_4,ML00000480,CHEMBL3734952,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.083723
10605,validation_extract,ML00000480_frag_5,ML00000480,CHEMBL3734952,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.083954
10606,validation_extract,ML00000480_frag_6,ML00000480,CHEMBL3734952,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.084562
10607,validation_extract,ML00000480_frag_7,ML00000480,CHEMBL3734952,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.084795
10608,validation_extract,ML00000480_frag_8,ML00000480,CHEMBL3734952,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.085012
10609,validation_extract,ML00000480_frag_9,ML00000480,CHEMBL3734952,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.085225
10610,validation_extract,ML00007017_frag_0,ML00007017,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:56:06.134650
10611,validation_extract,ML00007017_frag_1,ML00007017,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.134832
10612,validation_extract,ML00007017_frag_2,ML00007017,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.134992
10613,validation_extract,ML00007017_frag_3,ML00007017,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.135143
10614,validation_extract,ML00007017_frag_4,ML00007017,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.135295
10615,validation_extract,ML00002629_frag_0,ML00002629,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.174110
10616,validation_extract,ML00002629_frag_1,ML00002629,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.174330
10617,validation_extract,ML00002629_frag_2,ML00002629,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.174555
10618,validation_extract,ML00002629_frag_3,ML00002629,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.174776
10619,validation_extract,ML00002629_frag_4,ML00002629,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.174985
10620,validation_extract,ML00002629_frag_5,ML00002629,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.175172
10621,validation_extract,ML00002629_frag_6,ML00002629,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.175373
10622,validation_extract,ML00002629_frag_7,ML00002629,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.175578
10623,validation_extract,ML00002629_frag_8,ML00002629,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.175822
10624,validation_extract,ML00002629_frag_9,ML00002629,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.176338
10625,validation_extract,ML00002629_frag_10,ML00002629,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.176553
10626,validation_extract,ML00002629_frag_11,ML00002629,,13,[13*]OCC(=O)NCCc1cccc2c1OCO2,*OCC(=O)NCCc1cccc2c1OCO2,True,1,True,SINGLE,2026-03-19 06:56:06.176975
10627,validation_extract,ML00002629_frag_12,ML00002629,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.177196
10628,validation_extract,ML00003477_frag_0,ML00003477,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.244622
10629,validation_extract,ML00003477_frag_1,ML00003477,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.244859
10630,validation_extract,ML00003477_frag_2,ML00003477,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.245086
10631,validation_extract,ML00003477_frag_3,ML00003477,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:06.245330
10632,validation_extract,ML00003477_frag_4,ML00003477,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.245539
10633,validation_extract,ML00003477_frag_5,ML00003477,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.245737
10634,validation_extract,ML00003477_frag_6,ML00003477,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.245949
10635,validation_extract,ML00003477_frag_7,ML00003477,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.246322
10636,validation_extract,ML00003477_frag_8,ML00003477,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.246529
10637,validation_extract,ML00003477_frag_9,ML00003477,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:06.246860
10638,validation_extract,ML00003477_frag_10,ML00003477,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.247064
10639,validation_extract,ML00006441_frag_0,ML00006441,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.310901
10640,validation_extract,ML00006441_frag_1,ML00006441,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.311142
10641,validation_extract,ML00006441_frag_2,ML00006441,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.311358
10642,validation_extract,ML00006441_frag_3,ML00006441,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.311568
10643,validation_extract,ML00006441_frag_4,ML00006441,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.311774
10644,validation_extract,ML00006441_frag_5,ML00006441,,7,[7*]=NOCCN(C)c1ccccc1,*=NOCCN(C)c1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:06.312142
10645,validation_extract,ML00006441_frag_6,ML00006441,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.312358
10646,validation_extract,ML00006441_frag_7,ML00006441,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.312565
10647,validation_extract,ML00006441_frag_8,ML00006441,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.312769
10648,validation_extract,ML00006441_frag_9,ML00006441,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.313129
10649,validation_extract,ML00006441_frag_10,ML00006441,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.313342
10650,validation_extract,ML00006441_frag_11,ML00006441,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:06.313690
10651,validation_extract,ML00006441_frag_12,ML00006441,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.313901
10652,validation_extract,ML00004126_frag_0,ML00004126,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.377911
10653,validation_extract,ML00004126_frag_1,ML00004126,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.378125
10654,validation_extract,ML00004126_frag_2,ML00004126,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:06.378377
10655,validation_extract,ML00004126_frag_3,ML00004126,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.378572
10656,validation_extract,ML00004126_frag_4,ML00004126,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.378762
10657,validation_extract,ML00004126_frag_5,ML00004126,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.378953
10658,validation_extract,ML00004126_frag_6,ML00004126,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.379153
10659,validation_extract,ML00004126_frag_7,ML00004126,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:06.379525
10660,validation_extract,ML00004126_frag_8,ML00004126,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.379722
10661,validation_extract,ML00004126_frag_9,ML00004126,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.379915
10662,validation_extract,ML00004126_frag_10,ML00004126,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.380103
10663,validation_extract,ML00003158_frag_0,ML00003158,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.434062
10664,validation_extract,ML00003158_frag_1,ML00003158,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.434316
10665,validation_extract,ML00003158_frag_2,ML00003158,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.434564
10666,validation_extract,ML00003158_frag_3,ML00003158,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.434766
10667,validation_extract,ML00003158_frag_4,ML00003158,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.434966
10668,validation_extract,ML00003158_frag_5,ML00003158,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.435162
10669,validation_extract,ML00003158_frag_6,ML00003158,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.435370
10670,validation_extract,ML00003158_frag_7,ML00003158,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.435727
10671,validation_extract,ML00003158_frag_8,ML00003158,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.435933
10672,validation_extract,ML00003158_frag_9,ML00003158,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.436132
10673,validation_extract,ML00006272_frag_0,ML00006272,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.490635
10674,validation_extract,ML00006272_frag_1,ML00006272,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.490898
10675,validation_extract,ML00006272_frag_2,ML00006272,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.491144
10676,validation_extract,ML00006272_frag_3,ML00006272,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.491380
10677,validation_extract,ML00006272_frag_4,ML00006272,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.491615
10678,validation_extract,ML00006272_frag_5,ML00006272,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.491848
10679,validation_extract,ML00006272_frag_6,ML00006272,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.492081
10680,validation_extract,ML00006272_frag_7,ML00006272,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.492313
10681,validation_extract,ML00006272_frag_8,ML00006272,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.492559
10682,validation_extract,ML00006272_frag_9,ML00006272,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:56:06.493151
10683,validation_extract,ML00006272_frag_10,ML00006272,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.493396
10684,validation_extract,ML00006272_frag_11,ML00006272,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:06.493756
10685,validation_extract,ML00006272_frag_12,ML00006272,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.493998
10686,validation_extract,ML00001653_frag_0,ML00001653,CHEMBL582870,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.557634
10687,validation_extract,ML00001653_frag_1,ML00001653,CHEMBL582870,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.557871
10688,validation_extract,ML00001653_frag_2,ML00001653,CHEMBL582870,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.558091
10689,validation_extract,ML00001653_frag_3,ML00001653,CHEMBL582870,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.558300
10690,validation_extract,ML00001653_frag_4,ML00001653,CHEMBL582870,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.558513
10691,validation_extract,ML00001653_frag_5,ML00001653,CHEMBL582870,7,[7*]OCC(=O)NC1CCC1,*OCC(=O)NC1CCC1,True,1,True,SINGLE,2026-03-19 06:56:06.558836
10692,validation_extract,ML00001653_frag_6,ML00001653,CHEMBL582870,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.559052
10693,validation_extract,ML00001653_frag_7,ML00001653,CHEMBL582870,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.559263
10694,validation_extract,ML00001653_frag_8,ML00001653,CHEMBL582870,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.559468
10695,validation_extract,ML00001653_frag_9,ML00001653,CHEMBL582870,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.559860
10696,validation_extract,ML00001653_frag_10,ML00001653,CHEMBL582870,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.560090
10697,validation_extract,ML00001653_frag_11,ML00001653,CHEMBL582870,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:06.560451
10698,validation_extract,ML00001653_frag_12,ML00001653,CHEMBL582870,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.560671
10699,validation_extract,ML00001835_frag_0,ML00001835,CHEMBL1235084,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.622107
10700,validation_extract,ML00003815_frag_0,ML00003815,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.655420
10701,validation_extract,ML00003815_frag_1,ML00003815,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.655655
10702,validation_extract,ML00003815_frag_2,ML00003815,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.655869
10703,validation_extract,ML00003815_frag_3,ML00003815,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.656072
10704,validation_extract,ML00003815_frag_4,ML00003815,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.656258
10705,validation_extract,ML00003815_frag_5,ML00003815,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.656446
10706,validation_extract,ML00003815_frag_6,ML00003815,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.656637
10707,validation_extract,ML00003815_frag_7,ML00003815,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.656814
10708,validation_extract,ML00003815_frag_8,ML00003815,,10,[10*]OCC(C)=O,*OCC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:06.657053
10709,validation_extract,ML00003815_frag_9,ML00003815,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.657403
10710,validation_extract,ML00003815_frag_10,ML00003815,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.657608
10711,validation_extract,ML00003815_frag_11,ML00003815,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:06.657937
10712,validation_extract,ML00003815_frag_12,ML00003815,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.658136
10713,validation_extract,ML00002190_frag_0,ML00002190,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.726110
10714,validation_extract,ML00002190_frag_1,ML00002190,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.726379
10715,validation_extract,ML00002190_frag_2,ML00002190,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.726630
10716,validation_extract,ML00002190_frag_3,ML00002190,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.726841
10717,validation_extract,ML00002190_frag_4,ML00002190,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.727041
10718,validation_extract,ML00002190_frag_5,ML00002190,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.727242
10719,validation_extract,ML00002190_frag_6,ML00002190,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:06.727466
10720,validation_extract,ML00002190_frag_7,ML00002190,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.727828
10721,validation_extract,ML00002190_frag_8,ML00002190,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.728042
10722,validation_extract,ML00002190_frag_9,ML00002190,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.728253
10723,validation_extract,ML00002190_frag_10,ML00002190,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.728454
10724,validation_extract,ML00007087_frag_0,ML00007087,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.782803
10725,validation_extract,ML00007087_frag_1,ML00007087,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.782978
10726,validation_extract,ML00007087_frag_2,ML00007087,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.783135
10727,validation_extract,ML00007087_frag_3,ML00007087,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.783286
10728,validation_extract,ML00007087_frag_4,ML00007087,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.783437
10729,validation_extract,ML00007087_frag_5,ML00007087,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.783587
10730,validation_extract,ML00007087_frag_6,ML00007087,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.783740
10731,validation_extract,ML00007087_frag_7,ML00007087,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.783891
10732,validation_extract,ML00007087_frag_8,ML00007087,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.784054
10733,validation_extract,ML00007087_frag_9,ML00007087,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.784210
10734,validation_extract,ML00007087_frag_10,ML00007087,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.784365
10735,validation_extract,ML00008357_frag_0,ML00008357,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.843964
10736,validation_extract,ML00008357_frag_1,ML00008357,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.844153
10737,validation_extract,ML00008357_frag_2,ML00008357,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.844314
10738,validation_extract,ML00008357_frag_3,ML00008357,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.844466
10739,validation_extract,ML00007705_frag_0,ML00007705,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.875026
10740,validation_extract,ML00007705_frag_1,ML00007705,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.875197
10741,validation_extract,ML00007705_frag_2,ML00007705,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.875356
10742,validation_extract,ML00010599_frag_0,ML00010599,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.903298
10743,validation_extract,ML00010599_frag_1,ML00010599,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.903497
10744,validation_extract,ML00006913_frag_0,ML00006913,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.927717
10745,validation_extract,ML00006913_frag_1,ML00006913,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:06.927894
10746,validation_extract,ML00006913_frag_2,ML00006913,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:06.928055
10747,validation_extract,ML00006913_frag_3,ML00006913,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.928209
10748,validation_extract,ML00006913_frag_4,ML00006913,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.928360
10749,validation_extract,ML00006913_frag_5,ML00006913,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.928506
10750,validation_extract,ML00006913_frag_6,ML00006913,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:06.928663
10751,validation_extract,ML00006913_frag_7,ML00006913,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:06.928814
10752,validation_extract,ML00006913_frag_8,ML00006913,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.928958
10753,validation_extract,ML00001570_frag_0,ML00001570,CHEMBL574205,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:06.976231
10754,validation_extract,ML00001570_frag_1,ML00001570,CHEMBL574205,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.976460
10755,validation_extract,ML00001570_frag_2,ML00001570,CHEMBL574205,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.976673
10756,validation_extract,ML00001570_frag_3,ML00001570,CHEMBL574205,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.976879
10757,validation_extract,ML00001570_frag_4,ML00001570,CHEMBL574205,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.977086
10758,validation_extract,ML00001570_frag_5,ML00001570,CHEMBL574205,7,[7*]OCC(=O)NCCOC,*OCC(=O)NCCOC,True,1,True,SINGLE,2026-03-19 06:56:06.977375
10759,validation_extract,ML00001570_frag_6,ML00001570,CHEMBL574205,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.977584
10760,validation_extract,ML00001570_frag_7,ML00001570,CHEMBL574205,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.977787
10761,validation_extract,ML00001570_frag_8,ML00001570,CHEMBL574205,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:06.977990
10762,validation_extract,ML00001570_frag_9,ML00001570,CHEMBL574205,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:06.978377
10763,validation_extract,ML00001570_frag_10,ML00001570,CHEMBL574205,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.978589
10764,validation_extract,ML00001570_frag_11,ML00001570,CHEMBL574205,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:06.978941
10765,validation_extract,ML00001570_frag_12,ML00001570,CHEMBL574205,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:06.979148
10766,validation_extract,ML00002184_frag_0,ML00002184,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.042712
10767,validation_extract,ML00002184_frag_1,ML00002184,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.042970
10768,validation_extract,ML00002184_frag_2,ML00002184,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.043214
10769,validation_extract,ML00002184_frag_3,ML00002184,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.043416
10770,validation_extract,ML00002184_frag_4,ML00002184,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.043613
10771,validation_extract,ML00002184_frag_5,ML00002184,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.043810
10772,validation_extract,ML00002184_frag_6,ML00002184,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:07.044028
10773,validation_extract,ML00002184_frag_7,ML00002184,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.044384
10774,validation_extract,ML00002184_frag_8,ML00002184,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.044585
10775,validation_extract,ML00002184_frag_9,ML00002184,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.044779
10776,validation_extract,ML00004140_frag_0,ML00004140,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.098260
10777,validation_extract,ML00004140_frag_1,ML00004140,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.098502
10778,validation_extract,ML00004140_frag_2,ML00004140,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.098727
10779,validation_extract,ML00004140_frag_3,ML00004140,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.098939
10780,validation_extract,ML00004140_frag_4,ML00004140,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.099150
10781,validation_extract,ML00004140_frag_5,ML00004140,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.099349
10782,validation_extract,ML00004140_frag_6,ML00004140,,10,[10*]OCC#Cc1cc(-c2cccnn2)no1,*OCC#Cc1cc(-c2cccnn2)no1,True,1,True,SINGLE,2026-03-19 06:56:07.099751
10783,validation_extract,ML00004140_frag_7,ML00004140,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.100124
10784,validation_extract,ML00004140_frag_8,ML00004140,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.100339
10785,validation_extract,ML00004140_frag_9,ML00004140,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.100552
10786,validation_extract,ML00004140_frag_10,ML00004140,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.100758
10787,validation_extract,ML00004140_frag_11,ML00004140,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:07.100965
10788,validation_extract,ML00002764_frag_0,ML00002764,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.159167
10789,validation_extract,ML00002764_frag_1,ML00002764,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.159402
10790,validation_extract,ML00002764_frag_2,ML00002764,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.159621
10791,validation_extract,ML00002764_frag_3,ML00002764,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.159880
10792,validation_extract,ML00002764_frag_4,ML00002764,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:07.160142
10793,validation_extract,ML00002764_frag_5,ML00002764,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.160365
10794,validation_extract,ML00002764_frag_6,ML00002764,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.160580
10795,validation_extract,ML00002764_frag_7,ML00002764,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.161003
10796,validation_extract,ML00002764_frag_8,ML00002764,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.161219
10797,validation_extract,ML00002764_frag_9,ML00002764,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.161434
10798,validation_extract,ML00002764_frag_10,ML00002764,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.161642
10799,validation_extract,ML00004333_frag_0,ML00004333,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.216405
10800,validation_extract,ML00004333_frag_1,ML00004333,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.216654
10801,validation_extract,ML00004333_frag_2,ML00004333,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.216877
10802,validation_extract,ML00004333_frag_3,ML00004333,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.217077
10803,validation_extract,ML00004333_frag_4,ML00004333,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.217267
10804,validation_extract,ML00004333_frag_5,ML00004333,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.217465
10805,validation_extract,ML00004333_frag_6,ML00004333,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:07.217670
10806,validation_extract,ML00004333_frag_7,ML00004333,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.218016
10807,validation_extract,ML00004333_frag_8,ML00004333,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.218212
10808,validation_extract,ML00004333_frag_9,ML00004333,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.218409
10809,validation_extract,ML00005195_frag_0,ML00005195,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.274762
10810,validation_extract,ML00005195_frag_1,ML00005195,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.275038
10811,validation_extract,ML00005195_frag_2,ML00005195,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.275295
10812,validation_extract,ML00005195_frag_3,ML00005195,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.275547
10813,validation_extract,ML00005195_frag_4,ML00005195,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.275803
10814,validation_extract,ML00005195_frag_5,ML00005195,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:07.276201
10815,validation_extract,ML00005195_frag_6,ML00005195,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.276461
10816,validation_extract,ML00005195_frag_7,ML00005195,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.276718
10817,validation_extract,ML00005195_frag_8,ML00005195,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.276967
10818,validation_extract,ML00005195_frag_9,ML00005195,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:07.277546
10819,validation_extract,ML00005195_frag_10,ML00005195,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.277810
10820,validation_extract,ML00005195_frag_11,ML00005195,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:07.278243
10821,validation_extract,ML00005195_frag_12,ML00005195,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.278503
10822,validation_extract,ML00007088_frag_0,ML00007088,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.354624
10823,validation_extract,ML00007088_frag_1,ML00007088,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.354797
10824,validation_extract,ML00007088_frag_2,ML00007088,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.354957
10825,validation_extract,ML00007088_frag_3,ML00007088,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.355110
10826,validation_extract,ML00007088_frag_4,ML00007088,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.355262
10827,validation_extract,ML00007088_frag_5,ML00007088,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.355412
10828,validation_extract,ML00007088_frag_6,ML00007088,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.355558
10829,validation_extract,ML00007088_frag_7,ML00007088,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.355715
10830,validation_extract,ML00007088_frag_8,ML00007088,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.355859
10831,validation_extract,ML00007088_frag_9,ML00007088,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.356003
10832,validation_extract,ML00007088_frag_10,ML00007088,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.356147
10833,validation_extract,ML00003581_frag_0,ML00003581,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.409326
10834,validation_extract,ML00003581_frag_1,ML00003581,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.409552
10835,validation_extract,ML00003581_frag_2,ML00003581,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.409767
10836,validation_extract,ML00003581_frag_3,ML00003581,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.409987
10837,validation_extract,ML00003581_frag_4,ML00003581,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.410189
10838,validation_extract,ML00003581_frag_5,ML00003581,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.410393
10839,validation_extract,ML00003581_frag_6,ML00003581,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:07.410602
10840,validation_extract,ML00003581_frag_7,ML00003581,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.411095
10841,validation_extract,ML00003581_frag_8,ML00003581,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.411306
10842,validation_extract,ML00003581_frag_9,ML00003581,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.411506
10843,validation_extract,ML00003581_frag_10,ML00003581,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.411695
10844,validation_extract,ML00000801_frag_0,ML00000801,CHEMBL1778052,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.467269
10845,validation_extract,ML00000801_frag_1,ML00000801,CHEMBL1778052,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.467498
10846,validation_extract,ML00000801_frag_2,ML00000801,CHEMBL1778052,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.467710
10847,validation_extract,ML00000801_frag_3,ML00000801,CHEMBL1778052,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.467918
10848,validation_extract,ML00000801_frag_4,ML00000801,CHEMBL1778052,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.468122
10849,validation_extract,ML00000801_frag_5,ML00000801,CHEMBL1778052,7,[7*]OCC(=O)NC,*OCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:07.468386
10850,validation_extract,ML00000801_frag_6,ML00000801,CHEMBL1778052,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.468591
10851,validation_extract,ML00000801_frag_7,ML00000801,CHEMBL1778052,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.468795
10852,validation_extract,ML00000801_frag_8,ML00000801,CHEMBL1778052,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.469004
10853,validation_extract,ML00000801_frag_9,ML00000801,CHEMBL1778052,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.469394
10854,validation_extract,ML00000801_frag_10,ML00000801,CHEMBL1778052,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.469604
10855,validation_extract,ML00000801_frag_11,ML00000801,CHEMBL1778052,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:07.469951
10856,validation_extract,ML00000801_frag_12,ML00000801,CHEMBL1778052,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.470165
10857,validation_extract,ML00006873_frag_0,ML00006873,,3,[3*]CC(=O)[C@H]1CSC(=O)N1,*CC(=O)[C@H]1CSC(=O)N1,True,1,True,SINGLE,2026-03-19 06:56:07.531115
10858,validation_extract,ML00006873_frag_1,ML00006873,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:07.531302
10859,validation_extract,ML00006873_frag_2,ML00006873,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.531468
10860,validation_extract,ML00006873_frag_3,ML00006873,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.531632
10861,validation_extract,ML00004361_frag_0,ML00004361,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.581069
10862,validation_extract,ML00004361_frag_1,ML00004361,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.581342
10863,validation_extract,ML00004361_frag_2,ML00004361,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.581603
10864,validation_extract,ML00004361_frag_3,ML00004361,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.581860
10865,validation_extract,ML00004361_frag_4,ML00004361,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.582104
10866,validation_extract,ML00004361_frag_5,ML00004361,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.582346
10867,validation_extract,ML00004361_frag_6,ML00004361,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.582585
10868,validation_extract,ML00004361_frag_7,ML00004361,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.582828
10869,validation_extract,ML00004361_frag_8,ML00004361,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:07.583082
10870,validation_extract,ML00004361_frag_9,ML00004361,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.583759
10871,validation_extract,ML00004361_frag_10,ML00004361,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.584021
10872,validation_extract,ML00004361_frag_11,ML00004361,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:07.584412
10873,validation_extract,ML00004361_frag_12,ML00004361,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.584657
10874,validation_extract,ML00001586_frag_0,ML00001586,CHEMBL1269436,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.649426
10875,validation_extract,ML00001586_frag_1,ML00001586,CHEMBL1269436,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.649659
10876,validation_extract,ML00001586_frag_2,ML00001586,CHEMBL1269436,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.649870
10877,validation_extract,ML00001586_frag_3,ML00001586,CHEMBL1269436,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.650072
10878,validation_extract,ML00001586_frag_4,ML00001586,CHEMBL1269436,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.650275
10879,validation_extract,ML00001586_frag_5,ML00001586,CHEMBL1269436,7,[7*]OCCNC=O,*OCCNC=O,True,1,True,SINGLE,2026-03-19 06:56:07.650534
10880,validation_extract,ML00001586_frag_6,ML00001586,CHEMBL1269436,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.650738
10881,validation_extract,ML00001586_frag_7,ML00001586,CHEMBL1269436,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.650939
10882,validation_extract,ML00001586_frag_8,ML00001586,CHEMBL1269436,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.651137
10883,validation_extract,ML00001586_frag_9,ML00001586,CHEMBL1269436,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.651519
10884,validation_extract,ML00001586_frag_10,ML00001586,CHEMBL1269436,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.651727
10885,validation_extract,ML00001586_frag_11,ML00001586,CHEMBL1269436,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:07.652072
10886,validation_extract,ML00001586_frag_12,ML00001586,CHEMBL1269436,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.652279
10887,validation_extract,ML00006212_frag_0,ML00006212,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.714996
10888,validation_extract,ML00006212_frag_1,ML00006212,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.715290
10889,validation_extract,ML00006212_frag_2,ML00006212,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.715572
10890,validation_extract,ML00006212_frag_3,ML00006212,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.715807
10891,validation_extract,ML00006212_frag_4,ML00006212,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.716036
10892,validation_extract,ML00006212_frag_5,ML00006212,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.716265
10893,validation_extract,ML00006212_frag_6,ML00006212,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:07.716506
10894,validation_extract,ML00006212_frag_7,ML00006212,,11,[11*]O[C@@H]1O[C@H](COCc2ccccc2)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](COCc2ccccc2)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.717008
10895,validation_extract,ML00006212_frag_8,ML00006212,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.717245
10896,validation_extract,ML00006212_frag_9,ML00006212,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.717470
10897,validation_extract,ML00006212_frag_10,ML00006212,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.717692
10898,validation_extract,ML00006212_frag_11,ML00006212,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:07.717910
10899,validation_extract,ML00007960_frag_0,ML00007960,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.779064
10900,validation_extract,ML00007960_frag_1,ML00007960,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.779274
10901,validation_extract,ML00007960_frag_2,ML00007960,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.779447
10902,validation_extract,ML00008099_frag_0,ML00008099,,3,[3*]C(=O)O,*C(=O)O,True,1,True,SINGLE,2026-03-19 06:56:07.814632
10903,validation_extract,ML00008099_frag_1,ML00008099,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.814828
10904,validation_extract,ML00006682_frag_0,ML00006682,,3,[3*]CCC,*CCC,True,1,True,SINGLE,2026-03-19 06:56:07.840672
10905,validation_extract,ML00006682_frag_1,ML00006682,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.840846
10906,validation_extract,ML00006682_frag_2,ML00006682,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.841015
10907,validation_extract,ML00006682_frag_3,ML00006682,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.841173
10908,validation_extract,ML00006682_frag_4,ML00006682,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.841327
10909,validation_extract,ML00006682_frag_5,ML00006682,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.841480
10910,validation_extract,ML00006682_frag_6,ML00006682,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.841631
10911,validation_extract,ML00006682_frag_7,ML00006682,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.841781
10912,validation_extract,ML00006682_frag_8,ML00006682,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.841929
10913,validation_extract,ML00006682_frag_9,ML00006682,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.842073
10914,validation_extract,ML00006682_frag_10,ML00006682,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.842219
10915,validation_extract,ML00008713_frag_0,ML00008713,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.895649
10916,validation_extract,ML00008713_frag_1,ML00008713,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:07.895823
10917,validation_extract,ML00008713_frag_2,ML00008713,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.895993
10918,validation_extract,ML00008713_frag_3,ML00008713,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.896154
10919,validation_extract,ML00001649_frag_0,ML00001649,CHEMBL583094,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:07.935195
10920,validation_extract,ML00001649_frag_1,ML00001649,CHEMBL583094,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.935432
10921,validation_extract,ML00001649_frag_2,ML00001649,CHEMBL583094,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.935652
10922,validation_extract,ML00001649_frag_3,ML00001649,CHEMBL583094,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.935867
10923,validation_extract,ML00001649_frag_4,ML00001649,CHEMBL583094,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.936078
10924,validation_extract,ML00001649_frag_5,ML00001649,CHEMBL583094,7,[7*]OCC(=O)Nc1ccncn1,*OCC(=O)Nc1ccncn1,True,1,True,SINGLE,2026-03-19 06:56:07.936440
10925,validation_extract,ML00001649_frag_6,ML00001649,CHEMBL583094,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.936666
10926,validation_extract,ML00001649_frag_7,ML00001649,CHEMBL583094,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.936876
10927,validation_extract,ML00001649_frag_8,ML00001649,CHEMBL583094,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:07.937086
10928,validation_extract,ML00001649_frag_9,ML00001649,CHEMBL583094,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:07.937482
10929,validation_extract,ML00001649_frag_10,ML00001649,CHEMBL583094,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.937703
10930,validation_extract,ML00001649_frag_11,ML00001649,CHEMBL583094,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:07.938067
10931,validation_extract,ML00001649_frag_12,ML00001649,CHEMBL583094,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:07.938285
10932,validation_extract,ML00007819_frag_0,ML00007819,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.000288
10933,validation_extract,ML00007819_frag_1,ML00007819,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.000477
10934,validation_extract,ML00004449_frag_0,ML00004449,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.027684
10935,validation_extract,ML00004449_frag_1,ML00004449,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.027975
10936,validation_extract,ML00004449_frag_2,ML00004449,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.028229
10937,validation_extract,ML00004449_frag_3,ML00004449,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.028477
10938,validation_extract,ML00004449_frag_4,ML00004449,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.028722
10939,validation_extract,ML00004449_frag_5,ML00004449,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.028960
10940,validation_extract,ML00004449_frag_6,ML00004449,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.029198
10941,validation_extract,ML00004449_frag_7,ML00004449,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.029434
10942,validation_extract,ML00004449_frag_8,ML00004449,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.029682
10943,validation_extract,ML00004449_frag_9,ML00004449,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:56:08.030303
10944,validation_extract,ML00004449_frag_10,ML00004449,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.030557
10945,validation_extract,ML00004449_frag_11,ML00004449,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.030926
10946,validation_extract,ML00004449_frag_12,ML00004449,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.031228
10947,validation_extract,ML00005318_frag_0,ML00005318,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.098409
10948,validation_extract,ML00005318_frag_1,ML00005318,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.098684
10949,validation_extract,ML00005318_frag_2,ML00005318,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.098935
10950,validation_extract,ML00005318_frag_3,ML00005318,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.099185
10951,validation_extract,ML00005318_frag_4,ML00005318,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.099430
10952,validation_extract,ML00005318_frag_5,ML00005318,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.099671
10953,validation_extract,ML00005318_frag_6,ML00005318,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.099912
10954,validation_extract,ML00005318_frag_7,ML00005318,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.100152
10955,validation_extract,ML00005318_frag_8,ML00005318,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.100410
10956,validation_extract,ML00005318_frag_9,ML00005318,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.100820
10957,validation_extract,ML00005318_frag_10,ML00005318,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.101068
10958,validation_extract,ML00005318_frag_11,ML00005318,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCC#Cc2ccc3c(c2)CC(C(=O)O)=CN3CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCC#Cc2ccc3c(c2)CC(C(=O)O)=CN3CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.101740
10959,validation_extract,ML00005318_frag_12,ML00005318,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.101995
10960,validation_extract,ML00008444_frag_0,ML00008444,,3,[3*]C[C@H](O)[C@H]1CSC(=O)N1,*C[C@H](O)[C@H]1CSC(=O)N1,True,1,True,SINGLE,2026-03-19 06:56:08.163857
10961,validation_extract,ML00008444_frag_1,ML00008444,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.164070
10962,validation_extract,ML00008444_frag_2,ML00008444,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.164297
10963,validation_extract,ML00008444_frag_3,ML00008444,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.164491
10964,validation_extract,ML00002393_frag_0,ML00002393,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.196456
10965,validation_extract,ML00002393_frag_1,ML00002393,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.196695
10966,validation_extract,ML00002393_frag_2,ML00002393,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.196901
10967,validation_extract,ML00002393_frag_3,ML00002393,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccccc1,*OC(=O)NCCNC(=O)/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:08.197314
10968,validation_extract,ML00002393_frag_4,ML00002393,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.197524
10969,validation_extract,ML00002393_frag_5,ML00002393,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.197724
10970,validation_extract,ML00002393_frag_6,ML00002393,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.197920
10971,validation_extract,ML00002393_frag_7,ML00002393,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.198115
10972,validation_extract,ML00002393_frag_8,ML00002393,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.198325
10973,validation_extract,ML00002393_frag_9,ML00002393,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.198676
10974,validation_extract,ML00002393_frag_10,ML00002393,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.198880
10975,validation_extract,ML00002393_frag_11,ML00002393,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.199084
10976,validation_extract,ML00002393_frag_12,ML00002393,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.199280
10977,validation_extract,ML00006431_frag_0,ML00006431,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.265198
10978,validation_extract,ML00006431_frag_1,ML00006431,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.265481
10979,validation_extract,ML00006431_frag_2,ML00006431,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.265733
10980,validation_extract,ML00006431_frag_3,ML00006431,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.265961
10981,validation_extract,ML00006431_frag_4,ML00006431,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.266190
10982,validation_extract,ML00006431_frag_5,ML00006431,,7,[7*]n1ccc(O)c1C(=O)OC(C)(C)C,*n1ccc(O)c1C(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:56:08.266590
10983,validation_extract,ML00006431_frag_6,ML00006431,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.266819
10984,validation_extract,ML00006431_frag_7,ML00006431,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.267046
10985,validation_extract,ML00006431_frag_8,ML00006431,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.267264
10986,validation_extract,ML00006431_frag_9,ML00006431,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.267656
10987,validation_extract,ML00006431_frag_10,ML00006431,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.267883
10988,validation_extract,ML00006431_frag_11,ML00006431,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.268265
10989,validation_extract,ML00006431_frag_12,ML00006431,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.268490
10990,validation_extract,ML00008785_frag_0,ML00008785,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.336544
10991,validation_extract,ML00008785_frag_1,ML00008785,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.336728
10992,validation_extract,ML00008785_frag_2,ML00008785,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.336884
10993,validation_extract,ML00008785_frag_3,ML00008785,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.337032
10994,validation_extract,ML00008785_frag_4,ML00008785,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.337193
10995,validation_extract,ML00008785_frag_5,ML00008785,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.337340
10996,validation_extract,ML00008785_frag_6,ML00008785,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.337482
10997,validation_extract,ML00009117_frag_0,ML00009117,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.383720
10998,validation_extract,ML00009117_frag_1,ML00009117,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.383933
10999,validation_extract,ML00009117_frag_2,ML00009117,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.384131
11000,validation_extract,ML00009117_frag_3,ML00009117,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.384317
11001,validation_extract,ML00009117_frag_4,ML00009117,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.384504
11002,validation_extract,ML00009117_frag_5,ML00009117,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:08.384711
11003,validation_extract,ML00009117_frag_6,ML00009117,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.384892
11004,validation_extract,ML00009117_frag_7,ML00009117,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.385075
11005,validation_extract,ML00009117_frag_8,ML00009117,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.385267
11006,validation_extract,ML00009117_frag_9,ML00009117,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.385625
11007,validation_extract,ML00009117_frag_10,ML00009117,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.385818
11008,validation_extract,ML00009117_frag_11,ML00009117,,13,[13*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:08.386037
11009,validation_extract,ML00009117_frag_12,ML00009117,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.386220
11010,validation_extract,ML00006726_frag_0,ML00006726,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.457132
11011,validation_extract,ML00006726_frag_1,ML00006726,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.457323
11012,validation_extract,ML00003091_frag_0,ML00003091,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.483770
11013,validation_extract,ML00003091_frag_1,ML00003091,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.483996
11014,validation_extract,ML00003091_frag_2,ML00003091,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.484211
11015,validation_extract,ML00003091_frag_3,ML00003091,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.484434
11016,validation_extract,ML00003091_frag_4,ML00003091,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.484663
11017,validation_extract,ML00003091_frag_5,ML00003091,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.484865
11018,validation_extract,ML00003091_frag_6,ML00003091,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.485067
11019,validation_extract,ML00003091_frag_7,ML00003091,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:08.485402
11020,validation_extract,ML00003091_frag_8,ML00003091,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.485617
11021,validation_extract,ML00003091_frag_9,ML00003091,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.485943
11022,validation_extract,ML00003091_frag_10,ML00003091,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.486153
11023,validation_extract,ML00004655_frag_0,ML00004655,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.543820
11024,validation_extract,ML00004655_frag_1,ML00004655,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.544120
11025,validation_extract,ML00004655_frag_2,ML00004655,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.544396
11026,validation_extract,ML00004655_frag_3,ML00004655,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.544628
11027,validation_extract,ML00004655_frag_4,ML00004655,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.544854
11028,validation_extract,ML00004655_frag_5,ML00004655,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.545084
11029,validation_extract,ML00004655_frag_6,ML00004655,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.545318
11030,validation_extract,ML00004655_frag_7,ML00004655,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.545706
11031,validation_extract,ML00004655_frag_8,ML00004655,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.545942
11032,validation_extract,ML00004655_frag_9,ML00004655,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.546316
11033,validation_extract,ML00004655_frag_10,ML00004655,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.546553
11034,validation_extract,ML00001564_frag_0,ML00001564,CHEMBL1774289,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.605189
11035,validation_extract,ML00001564_frag_1,ML00001564,CHEMBL1774289,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.605413
11036,validation_extract,ML00001564_frag_2,ML00001564,CHEMBL1774289,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.605634
11037,validation_extract,ML00001564_frag_3,ML00001564,CHEMBL1774289,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.605858
11038,validation_extract,ML00001564_frag_4,ML00001564,CHEMBL1774289,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.606076
11039,validation_extract,ML00001564_frag_5,ML00001564,CHEMBL1774289,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:08.606452
11040,validation_extract,ML00001564_frag_6,ML00001564,CHEMBL1774289,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.606677
11041,validation_extract,ML00001564_frag_7,ML00001564,CHEMBL1774289,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.607000
11042,validation_extract,ML00001564_frag_8,ML00001564,CHEMBL1774289,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.607372
11043,validation_extract,ML00001564_frag_9,ML00001564,CHEMBL1774289,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.607774
11044,validation_extract,ML00001564_frag_10,ML00001564,CHEMBL1774289,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.608006
11045,validation_extract,ML00001564_frag_11,ML00001564,CHEMBL1774289,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.608381
11046,validation_extract,ML00001564_frag_12,ML00001564,CHEMBL1774289,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.608605
11047,validation_extract,ML00002517_frag_0,ML00002517,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.673332
11048,validation_extract,ML00002517_frag_1,ML00002517,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.673564
11049,validation_extract,ML00002517_frag_2,ML00002517,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.673786
11050,validation_extract,ML00002517_frag_3,ML00002517,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.674031
11051,validation_extract,ML00002517_frag_4,ML00002517,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.674246
11052,validation_extract,ML00002517_frag_5,ML00002517,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.674449
11053,validation_extract,ML00002517_frag_6,ML00002517,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.674656
11054,validation_extract,ML00002517_frag_7,ML00002517,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.675070
11055,validation_extract,ML00002517_frag_8,ML00002517,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.675290
11056,validation_extract,ML00002517_frag_9,ML00002517,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.675498
11057,validation_extract,ML00002517_frag_10,ML00002517,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.675706
11058,validation_extract,ML00002517_frag_11,ML00002517,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:08.675905
11059,validation_extract,ML00003516_frag_0,ML00003516,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.734406
11060,validation_extract,ML00003516_frag_1,ML00003516,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.734621
11061,validation_extract,ML00003516_frag_2,ML00003516,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.734820
11062,validation_extract,ML00003516_frag_3,ML00003516,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.735027
11063,validation_extract,ML00003516_frag_4,ML00003516,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.735227
11064,validation_extract,ML00003516_frag_5,ML00003516,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.735418
11065,validation_extract,ML00003516_frag_6,ML00003516,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.735610
11066,validation_extract,ML00003516_frag_7,ML00003516,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.735798
11067,validation_extract,ML00003516_frag_8,ML00003516,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.735995
11068,validation_extract,ML00003516_frag_9,ML00003516,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.736345
11069,validation_extract,ML00003516_frag_10,ML00003516,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.736549
11070,validation_extract,ML00003516_frag_11,ML00003516,,13,[13*]OC(=O)NCc1ccc(Cl)cc1,*OC(=O)NCc1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:56:08.736887
11071,validation_extract,ML00003516_frag_12,ML00003516,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.737084
11072,validation_extract,ML00001599_frag_0,ML00001599,CHEMBL1269448,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.803576
11073,validation_extract,ML00001599_frag_1,ML00001599,CHEMBL1269448,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.803807
11074,validation_extract,ML00001599_frag_2,ML00001599,CHEMBL1269448,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.804021
11075,validation_extract,ML00001599_frag_3,ML00001599,CHEMBL1269448,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.804242
11076,validation_extract,ML00001599_frag_4,ML00001599,CHEMBL1269448,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.804464
11077,validation_extract,ML00001599_frag_5,ML00001599,CHEMBL1269448,7,[7*]OCc1nccs1,*OCc1nccs1,True,1,True,SINGLE,2026-03-19 06:56:08.804805
11078,validation_extract,ML00001599_frag_6,ML00001599,CHEMBL1269448,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.805105
11079,validation_extract,ML00001599_frag_7,ML00001599,CHEMBL1269448,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.805320
11080,validation_extract,ML00001599_frag_8,ML00001599,CHEMBL1269448,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.805532
11081,validation_extract,ML00001599_frag_9,ML00001599,CHEMBL1269448,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.805932
11082,validation_extract,ML00001599_frag_10,ML00001599,CHEMBL1269448,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.806147
11083,validation_extract,ML00001599_frag_11,ML00001599,CHEMBL1269448,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.806500
11084,validation_extract,ML00001599_frag_12,ML00001599,CHEMBL1269448,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.806718
11085,validation_extract,ML00007721_frag_0,ML00007721,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.876168
11086,validation_extract,ML00007721_frag_1,ML00007721,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.876355
11087,validation_extract,ML00001627_frag_0,ML00001627,CHEMBL40743,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.904307
11088,validation_extract,ML00001627_frag_1,ML00001627,CHEMBL40743,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.904572
11089,validation_extract,ML00001627_frag_2,ML00001627,CHEMBL40743,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.904823
11090,validation_extract,ML00001627_frag_3,ML00001627,CHEMBL40743,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.905044
11091,validation_extract,ML00001627_frag_4,ML00001627,CHEMBL40743,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.905257
11092,validation_extract,ML00001627_frag_5,ML00001627,CHEMBL40743,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.905469
11093,validation_extract,ML00001627_frag_6,ML00001627,CHEMBL40743,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.905699
11094,validation_extract,ML00001627_frag_7,ML00001627,CHEMBL40743,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.906080
11095,validation_extract,ML00001627_frag_8,ML00001627,CHEMBL40743,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.906297
11096,validation_extract,ML00001627_frag_9,ML00001627,CHEMBL40743,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:08.906660
11097,validation_extract,ML00001627_frag_10,ML00001627,CHEMBL40743,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.906882
11098,validation_extract,ML00004430_frag_0,ML00004430,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:08.961682
11099,validation_extract,ML00004430_frag_1,ML00004430,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.961938
11100,validation_extract,ML00004430_frag_2,ML00004430,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.962168
11101,validation_extract,ML00004430_frag_3,ML00004430,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:08.962400
11102,validation_extract,ML00004430_frag_4,ML00004430,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.962629
11103,validation_extract,ML00004430_frag_5,ML00004430,,7,[7*]=NOCCNCCCOCCCCOCCCNCc1ccc2ccccc2c1,*=NOCCNCCCOCCCCOCCCNCc1ccc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:56:08.963201
11104,validation_extract,ML00004430_frag_6,ML00004430,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.963437
11105,validation_extract,ML00004430_frag_7,ML00004430,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.963660
11106,validation_extract,ML00004430_frag_8,ML00004430,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:08.963902
11107,validation_extract,ML00004430_frag_9,ML00004430,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:08.964281
11108,validation_extract,ML00004430_frag_10,ML00004430,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.964516
11109,validation_extract,ML00004430_frag_11,ML00004430,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:08.964740
11110,validation_extract,ML00004430_frag_12,ML00004430,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:08.964960
11111,validation_extract,ML00006234_frag_0,ML00006234,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.028112
11112,validation_extract,ML00006234_frag_1,ML00006234,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.028420
11113,validation_extract,ML00006234_frag_2,ML00006234,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.028709
11114,validation_extract,ML00006234_frag_3,ML00006234,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.029014
11115,validation_extract,ML00006234_frag_4,ML00006234,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.029293
11116,validation_extract,ML00006234_frag_5,ML00006234,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.029548
11117,validation_extract,ML00006234_frag_6,ML00006234,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:09.029807
11118,validation_extract,ML00006234_frag_7,ML00006234,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.030221
11119,validation_extract,ML00006234_frag_8,ML00006234,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.030470
11120,validation_extract,ML00006234_frag_9,ML00006234,,13,[13*]OC(=O)Cc1ccc2c(c1)OCO2,*OC(=O)Cc1ccc2c(c1)OCO2,True,1,True,SINGLE,2026-03-19 06:56:09.030854
11121,validation_extract,ML00006234_frag_10,ML00006234,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.031090
11122,validation_extract,ML00000286_frag_0,ML00000286,CHEMBL85730,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.093330
11123,validation_extract,ML00000286_frag_1,ML00000286,CHEMBL85730,11,[11*]=NOCC(=O)NCC1CCCCC1,*=NOCC(=O)NCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:09.093687
11124,validation_extract,ML00007733_frag_0,ML00007733,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.119067
11125,validation_extract,ML00007733_frag_1,ML00007733,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.119253
11126,validation_extract,ML00007733_frag_2,ML00007733,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.119414
11127,validation_extract,ML00003157_frag_0,ML00003157,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.148253
11128,validation_extract,ML00003157_frag_1,ML00003157,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.148476
11129,validation_extract,ML00003157_frag_2,ML00003157,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.148683
11130,validation_extract,ML00003157_frag_3,ML00003157,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.148919
11131,validation_extract,ML00003157_frag_4,ML00003157,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:09.149165
11132,validation_extract,ML00003157_frag_5,ML00003157,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.149367
11133,validation_extract,ML00003157_frag_6,ML00003157,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.149569
11134,validation_extract,ML00003157_frag_7,ML00003157,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.149958
11135,validation_extract,ML00003157_frag_8,ML00003157,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.150166
11136,validation_extract,ML00003157_frag_9,ML00003157,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.150368
11137,validation_extract,ML00003157_frag_10,ML00003157,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.150566
11138,validation_extract,ML00006123_frag_0,ML00006123,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.205697
11139,validation_extract,ML00006123_frag_1,ML00006123,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.205985
11140,validation_extract,ML00006123_frag_2,ML00006123,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.206257
11141,validation_extract,ML00006123_frag_3,ML00006123,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.206494
11142,validation_extract,ML00006123_frag_4,ML00006123,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.206719
11143,validation_extract,ML00006123_frag_5,ML00006123,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.206940
11144,validation_extract,ML00006123_frag_6,ML00006123,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:09.207171
11145,validation_extract,ML00006123_frag_7,ML00006123,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.207550
11146,validation_extract,ML00006123_frag_8,ML00006123,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.207775
11147,validation_extract,ML00006123_frag_9,ML00006123,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:09.208115
11148,validation_extract,ML00006123_frag_10,ML00006123,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.208338
11149,validation_extract,ML00006040_frag_0,ML00006040,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.263920
11150,validation_extract,ML00006040_frag_1,ML00006040,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.264154
11151,validation_extract,ML00006040_frag_2,ML00006040,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.264369
11152,validation_extract,ML00006040_frag_3,ML00006040,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.264582
11153,validation_extract,ML00006040_frag_4,ML00006040,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.264793
11154,validation_extract,ML00006040_frag_5,ML00006040,,7,[7*]NCCC1=C(C)CCCC1(C)C,*NCCC1=C(C)CCCC1(C)C,True,1,True,SINGLE,2026-03-19 06:56:09.265132
11155,validation_extract,ML00006040_frag_6,ML00006040,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.265352
11156,validation_extract,ML00006040_frag_7,ML00006040,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.265560
11157,validation_extract,ML00006040_frag_8,ML00006040,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.265764
11158,validation_extract,ML00006040_frag_9,ML00006040,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:09.266097
11159,validation_extract,ML00006040_frag_10,ML00006040,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.266308
11160,validation_extract,ML00006040_frag_11,ML00006040,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:09.266632
11161,validation_extract,ML00006040_frag_12,ML00006040,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.266848
11162,validation_extract,ML00001319_frag_0,ML00001319,CHEMBL1269434,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.336688
11163,validation_extract,ML00001319_frag_1,ML00001319,CHEMBL1269434,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.336910
11164,validation_extract,ML00001319_frag_2,ML00001319,CHEMBL1269434,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.337118
11165,validation_extract,ML00001319_frag_3,ML00001319,CHEMBL1269434,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.337318
11166,validation_extract,ML00001319_frag_4,ML00001319,CHEMBL1269434,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.337516
11167,validation_extract,ML00001319_frag_5,ML00001319,CHEMBL1269434,7,[7*]OCCN,*OCCN,True,1,True,SINGLE,2026-03-19 06:56:09.337746
11168,validation_extract,ML00001319_frag_6,ML00001319,CHEMBL1269434,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.337946
11169,validation_extract,ML00001319_frag_7,ML00001319,CHEMBL1269434,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.338141
11170,validation_extract,ML00001319_frag_8,ML00001319,CHEMBL1269434,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.338335
11171,validation_extract,ML00001319_frag_9,ML00001319,CHEMBL1269434,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.338720
11172,validation_extract,ML00001319_frag_10,ML00001319,CHEMBL1269434,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.338923
11173,validation_extract,ML00001319_frag_11,ML00001319,CHEMBL1269434,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:09.339267
11174,validation_extract,ML00001319_frag_12,ML00001319,CHEMBL1269434,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.339469
11175,validation_extract,ML00004432_frag_0,ML00004432,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.414372
11176,validation_extract,ML00004432_frag_1,ML00004432,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.414632
11177,validation_extract,ML00004432_frag_2,ML00004432,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.414874
11178,validation_extract,ML00004432_frag_3,ML00004432,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.415113
11179,validation_extract,ML00004432_frag_4,ML00004432,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.415349
11180,validation_extract,ML00004432_frag_5,ML00004432,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.415588
11181,validation_extract,ML00004432_frag_6,ML00004432,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.415820
11182,validation_extract,ML00004432_frag_7,ML00004432,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.416054
11183,validation_extract,ML00004432_frag_8,ML00004432,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:09.416302
11184,validation_extract,ML00004432_frag_9,ML00004432,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:09.416669
11185,validation_extract,ML00004432_frag_10,ML00004432,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.416921
11186,validation_extract,ML00004432_frag_11,ML00004432,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:09.417535
11187,validation_extract,ML00004432_frag_12,ML00004432,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.417779
11188,validation_extract,ML00008750_frag_0,ML00008750,,3,[3*]C/C=C\CC,*C/C=C\CC,True,1,True,SINGLE,2026-03-19 06:56:09.476208
11189,validation_extract,ML00004209_frag_0,ML00004209,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.500084
11190,validation_extract,ML00004209_frag_1,ML00004209,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.500302
11191,validation_extract,ML00004209_frag_2,ML00004209,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:09.500519
11192,validation_extract,ML00004209_frag_3,ML00004209,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.500716
11193,validation_extract,ML00004209_frag_4,ML00004209,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.500916
11194,validation_extract,ML00004209_frag_5,ML00004209,,7,[7*]N(C)C,*N(C)C,True,1,True,SINGLE,2026-03-19 06:56:09.501135
11195,validation_extract,ML00004209_frag_6,ML00004209,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.501331
11196,validation_extract,ML00004209_frag_7,ML00004209,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.501525
11197,validation_extract,ML00004209_frag_8,ML00004209,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.501715
11198,validation_extract,ML00004209_frag_9,ML00004209,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.502069
11199,validation_extract,ML00004209_frag_10,ML00004209,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.502274
11200,validation_extract,ML00004209_frag_11,ML00004209,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:09.502615
11201,validation_extract,ML00004209_frag_12,ML00004209,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.502812
11202,validation_extract,ML00003463_frag_0,ML00003463,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.565176
11203,validation_extract,ML00003463_frag_1,ML00003463,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.565389
11204,validation_extract,ML00003463_frag_2,ML00003463,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.565592
11205,validation_extract,ML00003463_frag_3,ML00003463,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.565788
11206,validation_extract,ML00003463_frag_4,ML00003463,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.565980
11207,validation_extract,ML00003463_frag_5,ML00003463,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.566173
11208,validation_extract,ML00003463_frag_6,ML00003463,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.566363
11209,validation_extract,ML00003463_frag_7,ML00003463,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.566552
11210,validation_extract,ML00003463_frag_8,ML00003463,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:09.566754
11211,validation_extract,ML00003463_frag_9,ML00003463,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.567111
11212,validation_extract,ML00003463_frag_10,ML00003463,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.567310
11213,validation_extract,ML00003463_frag_11,ML00003463,,13,[13*]OC(=O)Cc1ccccc1F,*OC(=O)Cc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:56:09.567631
11214,validation_extract,ML00003463_frag_12,ML00003463,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.567828
11215,validation_extract,ML00003078_frag_0,ML00003078,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.628015
11216,validation_extract,ML00003078_frag_1,ML00003078,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.628234
11217,validation_extract,ML00003078_frag_2,ML00003078,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.628438
11218,validation_extract,ML00003078_frag_3,ML00003078,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.628636
11219,validation_extract,ML00003078_frag_4,ML00003078,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.628831
11220,validation_extract,ML00003078_frag_5,ML00003078,,7,[7*]NCC(C)(C)CO,*NCC(C)(C)CO,True,1,True,SINGLE,2026-03-19 06:56:09.629095
11221,validation_extract,ML00003078_frag_6,ML00003078,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.629295
11222,validation_extract,ML00003078_frag_7,ML00003078,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.629492
11223,validation_extract,ML00003078_frag_8,ML00003078,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.629685
11224,validation_extract,ML00003078_frag_9,ML00003078,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:09.630012
11225,validation_extract,ML00003078_frag_10,ML00003078,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.630214
11226,validation_extract,ML00003078_frag_11,ML00003078,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:09.630530
11227,validation_extract,ML00003078_frag_12,ML00003078,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.630731
11228,validation_extract,ML00008695_frag_0,ML00008695,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:09.690526
11229,validation_extract,ML00008695_frag_1,ML00008695,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.690708
11230,validation_extract,ML00008695_frag_2,ML00008695,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.690863
11231,validation_extract,ML00008695_frag_3,ML00008695,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.691007
11232,validation_extract,ML00001816_frag_0,ML00001816,CHEMBL1335015,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.721047
11233,validation_extract,ML00001816_frag_1,ML00001816,CHEMBL1335015,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.721212
11234,validation_extract,ML00009013_frag_0,ML00009013,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.747341
11235,validation_extract,ML00009013_frag_1,ML00009013,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.747545
11236,validation_extract,ML00009013_frag_2,ML00009013,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.747732
11237,validation_extract,ML00009013_frag_3,ML00009013,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.747915
11238,validation_extract,ML00009013_frag_4,ML00009013,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.748099
11239,validation_extract,ML00009013_frag_5,ML00009013,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.748296
11240,validation_extract,ML00009013_frag_6,ML00009013,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:09.748607
11241,validation_extract,ML00009013_frag_7,ML00009013,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.748796
11242,validation_extract,ML00009013_frag_8,ML00009013,,13,[13*]O[C@@H]1CC(OC)[C@@H](O)C(C)O1,*O[C@@H]1CC(OC)[C@@H](O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:09.749126
11243,validation_extract,ML00009013_frag_9,ML00009013,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.749311
11244,validation_extract,ML00007347_frag_0,ML00007347,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.798756
11245,validation_extract,ML00007347_frag_1,ML00007347,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.798943
11246,validation_extract,ML00006176_frag_0,ML00006176,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.826164
11247,validation_extract,ML00006176_frag_1,ML00006176,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.826426
11248,validation_extract,ML00006176_frag_2,ML00006176,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.826681
11249,validation_extract,ML00006176_frag_3,ML00006176,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.826920
11250,validation_extract,ML00006176_frag_4,ML00006176,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.827153
11251,validation_extract,ML00006176_frag_5,ML00006176,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.827392
11252,validation_extract,ML00006176_frag_6,ML00006176,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:09.827893
11253,validation_extract,ML00006176_frag_7,ML00006176,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.828368
11254,validation_extract,ML00006176_frag_8,ML00006176,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.828646
11255,validation_extract,ML00006176_frag_9,ML00006176,,13,[13*]OC(=O)c1cccnc1,*OC(=O)c1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:09.829035
11256,validation_extract,ML00006176_frag_10,ML00006176,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.829287
11257,validation_extract,ML00009467_frag_0,ML00009467,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.891837
11258,validation_extract,ML00009467_frag_1,ML00009467,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.892051
11259,validation_extract,ML00009467_frag_2,ML00009467,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.892248
11260,validation_extract,ML00009467_frag_3,ML00009467,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:09.892435
11261,validation_extract,ML00009467_frag_4,ML00009467,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.892621
11262,validation_extract,ML00009467_frag_5,ML00009467,,7,[7*]=NOCCN1CCOCC1,*=NOCCN1CCOCC1,True,1,True,DOUBLE,2026-03-19 06:56:09.892935
11263,validation_extract,ML00009467_frag_6,ML00009467,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.893126
11264,validation_extract,ML00009467_frag_7,ML00009467,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.893310
11265,validation_extract,ML00009467_frag_8,ML00009467,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:09.893507
11266,validation_extract,ML00009467_frag_9,ML00009467,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.893847
11267,validation_extract,ML00009467_frag_10,ML00009467,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.894043
11268,validation_extract,ML00009467_frag_11,ML00009467,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.894235
11269,validation_extract,ML00009467_frag_12,ML00009467,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.894420
11270,validation_extract,ML00002877_frag_0,ML00002877,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:09.955003
11271,validation_extract,ML00002877_frag_1,ML00002877,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.955267
11272,validation_extract,ML00002877_frag_2,ML00002877,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.955516
11273,validation_extract,ML00002877_frag_3,ML00002877,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.955722
11274,validation_extract,ML00002877_frag_4,ML00002877,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.955936
11275,validation_extract,ML00002877_frag_5,ML00002877,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.956139
11276,validation_extract,ML00002877_frag_6,ML00002877,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:09.956350
11277,validation_extract,ML00002877_frag_7,ML00002877,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:09.956716
11278,validation_extract,ML00002877_frag_8,ML00002877,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.956923
11279,validation_extract,ML00002877_frag_9,ML00002877,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:09.957124
11280,validation_extract,ML00002877_frag_10,ML00002877,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:09.957324
11281,validation_extract,ML00003125_frag_0,ML00003125,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.025540
11282,validation_extract,ML00003125_frag_1,ML00003125,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.025788
11283,validation_extract,ML00003125_frag_2,ML00003125,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.026013
11284,validation_extract,ML00003125_frag_3,ML00003125,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.026229
11285,validation_extract,ML00003125_frag_4,ML00003125,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.026442
11286,validation_extract,ML00003125_frag_5,ML00003125,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.026650
11287,validation_extract,ML00003125_frag_6,ML00003125,,10,[10*]OCC1CC1c1cnc2ccccc2c1,*OCC1CC1c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:10.027073
11288,validation_extract,ML00003125_frag_7,ML00003125,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.027453
11289,validation_extract,ML00003125_frag_8,ML00003125,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.027672
11290,validation_extract,ML00003125_frag_9,ML00003125,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.027886
11291,validation_extract,ML00003125_frag_10,ML00003125,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.028096
11292,validation_extract,ML00004342_frag_0,ML00004342,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.090529
11293,validation_extract,ML00004342_frag_1,ML00004342,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.090757
11294,validation_extract,ML00004342_frag_2,ML00004342,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.090969
11295,validation_extract,ML00004342_frag_3,ML00004342,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.091211
11296,validation_extract,ML00004342_frag_4,ML00004342,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:10.091460
11297,validation_extract,ML00004342_frag_5,ML00004342,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.091666
11298,validation_extract,ML00004342_frag_6,ML00004342,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.091874
11299,validation_extract,ML00004342_frag_7,ML00004342,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.092268
11300,validation_extract,ML00004342_frag_8,ML00004342,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.092480
11301,validation_extract,ML00004342_frag_9,ML00004342,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.092685
11302,validation_extract,ML00004342_frag_10,ML00004342,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.092885
11303,validation_extract,ML00004342_frag_11,ML00004342,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:10.093083
11304,validation_extract,ML00002247_frag_0,ML00002247,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.150642
11305,validation_extract,ML00002247_frag_1,ML00002247,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.150892
11306,validation_extract,ML00002247_frag_2,ML00002247,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.151122
11307,validation_extract,ML00002247_frag_3,ML00002247,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.151332
11308,validation_extract,ML00002247_frag_4,ML00002247,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.151542
11309,validation_extract,ML00002247_frag_5,ML00002247,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.151753
11310,validation_extract,ML00002247_frag_6,ML00002247,,10,[10*]OC(=O)NC/C=C/c1ccc(-n2cnnc2)cc1,*OC(=O)NC/C=C/c1ccc(-n2cnnc2)cc1,True,1,True,SINGLE,2026-03-19 06:56:10.152204
11311,validation_extract,ML00002247_frag_7,ML00002247,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.152577
11312,validation_extract,ML00002247_frag_8,ML00002247,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.152799
11313,validation_extract,ML00002247_frag_9,ML00002247,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.153012
11314,validation_extract,ML00002247_frag_10,ML00002247,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.153223
11315,validation_extract,ML00002247_frag_11,ML00002247,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:10.153433
11316,validation_extract,ML00002528_frag_0,ML00002528,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.211293
11317,validation_extract,ML00002528_frag_1,ML00002528,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.211527
11318,validation_extract,ML00002528_frag_2,ML00002528,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.211745
11319,validation_extract,ML00002528_frag_3,ML00002528,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.211946
11320,validation_extract,ML00002528_frag_4,ML00002528,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.212143
11321,validation_extract,ML00002528_frag_5,ML00002528,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.212348
11322,validation_extract,ML00002528_frag_6,ML00002528,,10,[10*]OC/C=C/c1ccc2nnccc2c1,*OC/C=C/c1ccc2nnccc2c1,True,1,True,SINGLE,2026-03-19 06:56:10.212748
11323,validation_extract,ML00002528_frag_7,ML00002528,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.213128
11324,validation_extract,ML00002528_frag_8,ML00002528,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.213337
11325,validation_extract,ML00002528_frag_9,ML00002528,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.213552
11326,validation_extract,ML00002528_frag_10,ML00002528,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.213754
11327,validation_extract,ML00001090_frag_0,ML00001090,CHEMBL1077368,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.267196
11328,validation_extract,ML00001090_frag_1,ML00001090,CHEMBL1077368,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.267373
11329,validation_extract,ML00001090_frag_2,ML00001090,CHEMBL1077368,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.267528
11330,validation_extract,ML00001090_frag_3,ML00001090,CHEMBL1077368,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.267679
11331,validation_extract,ML00004640_frag_0,ML00004640,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.307772
11332,validation_extract,ML00004640_frag_1,ML00004640,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.308060
11333,validation_extract,ML00004640_frag_2,ML00004640,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.308333
11334,validation_extract,ML00004640_frag_3,ML00004640,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.308562
11335,validation_extract,ML00004640_frag_4,ML00004640,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.308789
11336,validation_extract,ML00004640_frag_5,ML00004640,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.309022
11337,validation_extract,ML00004640_frag_6,ML00004640,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.309255
11338,validation_extract,ML00004640_frag_7,ML00004640,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.309637
11339,validation_extract,ML00004640_frag_8,ML00004640,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.309866
11340,validation_extract,ML00004640_frag_9,ML00004640,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:10.310238
11341,validation_extract,ML00004640_frag_10,ML00004640,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.310465
11342,validation_extract,ML00004536_frag_0,ML00004536,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.376664
11343,validation_extract,ML00004536_frag_1,ML00004536,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.376950
11344,validation_extract,ML00004536_frag_2,ML00004536,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.377215
11345,validation_extract,ML00004536_frag_3,ML00004536,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.377482
11346,validation_extract,ML00004536_frag_4,ML00004536,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.377740
11347,validation_extract,ML00004536_frag_5,ML00004536,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.378003
11348,validation_extract,ML00004536_frag_6,ML00004536,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.378259
11349,validation_extract,ML00004536_frag_7,ML00004536,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.378520
11350,validation_extract,ML00004536_frag_8,ML00004536,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.378791
11351,validation_extract,ML00004536_frag_9,ML00004536,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.379230
11352,validation_extract,ML00004536_frag_10,ML00004536,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.379501
11353,validation_extract,ML00004536_frag_11,ML00004536,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:10.380255
11354,validation_extract,ML00004536_frag_12,ML00004536,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.380529
11355,validation_extract,ML00007901_frag_0,ML00007901,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.441122
11356,validation_extract,ML00007901_frag_1,ML00007901,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.441287
11357,validation_extract,ML00004602_frag_0,ML00004602,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.468001
11358,validation_extract,ML00004602_frag_1,ML00004602,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.468262
11359,validation_extract,ML00004602_frag_2,ML00004602,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.468505
11360,validation_extract,ML00004602_frag_3,ML00004602,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.468743
11361,validation_extract,ML00004602_frag_4,ML00004602,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.468978
11362,validation_extract,ML00004602_frag_5,ML00004602,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:10.469345
11363,validation_extract,ML00004602_frag_6,ML00004602,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.469585
11364,validation_extract,ML00004602_frag_7,ML00004602,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.469819
11365,validation_extract,ML00004602_frag_8,ML00004602,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.470050
11366,validation_extract,ML00004602_frag_9,ML00004602,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNC1CCCCC1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNC1CCCCC1,True,1,True,SINGLE,2026-03-19 06:56:10.470548
11367,validation_extract,ML00004602_frag_10,ML00004602,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.470790
11368,validation_extract,ML00004602_frag_11,ML00004602,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:10.471201
11369,validation_extract,ML00004602_frag_12,ML00004602,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.471443
11370,validation_extract,ML00008172_frag_0,ML00008172,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.531393
11371,validation_extract,ML00008172_frag_1,ML00008172,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.531553
11372,validation_extract,ML00006896_frag_0,ML00006896,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.555951
11373,validation_extract,ML00006896_frag_1,ML00006896,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.556120
11374,validation_extract,ML00006896_frag_2,ML00006896,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.556275
11375,validation_extract,ML00002457_frag_0,ML00002457,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.584951
11376,validation_extract,ML00002457_frag_1,ML00002457,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.585215
11377,validation_extract,ML00002457_frag_2,ML00002457,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.585468
11378,validation_extract,ML00002457_frag_3,ML00002457,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.585680
11379,validation_extract,ML00002457_frag_4,ML00002457,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.585886
11380,validation_extract,ML00002457_frag_5,ML00002457,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.586090
11381,validation_extract,ML00002457_frag_6,ML00002457,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.586306
11382,validation_extract,ML00002457_frag_7,ML00002457,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.586664
11383,validation_extract,ML00002457_frag_8,ML00002457,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.586873
11384,validation_extract,ML00002457_frag_9,ML00002457,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.587078
11385,validation_extract,ML00002457_frag_10,ML00002457,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.587278
11386,validation_extract,ML00000994_frag_0,ML00000994,CHEMBL521387,3,[3*][C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:10.644972
11387,validation_extract,ML00000994_frag_1,ML00000994,CHEMBL521387,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.645163
11388,validation_extract,ML00000994_frag_2,ML00000994,CHEMBL521387,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.645348
11389,validation_extract,ML00000994_frag_3,ML00000994,CHEMBL521387,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.645514
11390,validation_extract,ML00004301_frag_0,ML00004301,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.678952
11391,validation_extract,ML00004301_frag_1,ML00004301,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.679177
11392,validation_extract,ML00004301_frag_2,ML00004301,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.679381
11393,validation_extract,ML00004301_frag_3,ML00004301,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.679615
11394,validation_extract,ML00004301_frag_4,ML00004301,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:10.679857
11395,validation_extract,ML00004301_frag_5,ML00004301,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.680054
11396,validation_extract,ML00004301_frag_6,ML00004301,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.680258
11397,validation_extract,ML00004301_frag_7,ML00004301,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.680650
11398,validation_extract,ML00004301_frag_8,ML00004301,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.680858
11399,validation_extract,ML00004301_frag_9,ML00004301,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.681059
11400,validation_extract,ML00004301_frag_10,ML00004301,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.681253
11401,validation_extract,ML00002837_frag_0,ML00002837,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.740497
11402,validation_extract,ML00002837_frag_1,ML00002837,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.740741
11403,validation_extract,ML00002837_frag_2,ML00002837,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.740972
11404,validation_extract,ML00002837_frag_3,ML00002837,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.741187
11405,validation_extract,ML00002837_frag_4,ML00002837,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.741398
11406,validation_extract,ML00002837_frag_5,ML00002837,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.741609
11407,validation_extract,ML00002837_frag_6,ML00002837,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ccncn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ccncn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:10.742075
11408,validation_extract,ML00002837_frag_7,ML00002837,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.742446
11409,validation_extract,ML00002837_frag_8,ML00002837,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.742672
11410,validation_extract,ML00002837_frag_9,ML00002837,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.742884
11411,validation_extract,ML00002837_frag_10,ML00002837,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.743090
11412,validation_extract,ML00002837_frag_11,ML00002837,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:10.743295
11413,validation_extract,ML00004378_frag_0,ML00004378,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.802321
11414,validation_extract,ML00004378_frag_1,ML00004378,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.802589
11415,validation_extract,ML00004378_frag_2,ML00004378,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.802845
11416,validation_extract,ML00004378_frag_3,ML00004378,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.803084
11417,validation_extract,ML00004378_frag_4,ML00004378,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.803323
11418,validation_extract,ML00004378_frag_5,ML00004378,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.803561
11419,validation_extract,ML00004378_frag_6,ML00004378,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.803811
11420,validation_extract,ML00004378_frag_7,ML00004378,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.804209
11421,validation_extract,ML00004378_frag_8,ML00004378,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.804454
11422,validation_extract,ML00004378_frag_9,ML00004378,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:10.805091
11423,validation_extract,ML00004378_frag_10,ML00004378,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.805346
11424,validation_extract,ML00006412_frag_0,ML00006412,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.861607
11425,validation_extract,ML00006412_frag_1,ML00006412,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.861842
11426,validation_extract,ML00006412_frag_2,ML00006412,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.862062
11427,validation_extract,ML00006412_frag_3,ML00006412,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.862275
11428,validation_extract,ML00006412_frag_4,ML00006412,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.862487
11429,validation_extract,ML00006412_frag_5,ML00006412,,7,[7*]=NOCOc1ccccc1OC,*=NOCOc1ccccc1OC,True,1,True,DOUBLE,2026-03-19 06:56:10.862864
11430,validation_extract,ML00006412_frag_6,ML00006412,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.863088
11431,validation_extract,ML00006412_frag_7,ML00006412,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.863315
11432,validation_extract,ML00006412_frag_8,ML00006412,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.863542
11433,validation_extract,ML00006412_frag_9,ML00006412,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.863931
11434,validation_extract,ML00006412_frag_10,ML00006412,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.864152
11435,validation_extract,ML00006412_frag_11,ML00006412,,13,[13*]O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:10.864513
11436,validation_extract,ML00006412_frag_12,ML00006412,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.864734
11437,validation_extract,ML00009585_frag_0,ML00009585,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.927887
11438,validation_extract,ML00009585_frag_1,ML00009585,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.928107
11439,validation_extract,ML00009585_frag_2,ML00009585,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.928316
11440,validation_extract,ML00009585_frag_3,ML00009585,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:10.928512
11441,validation_extract,ML00009585_frag_4,ML00009585,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.928704
11442,validation_extract,ML00009585_frag_5,ML00009585,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.928907
11443,validation_extract,ML00009585_frag_6,ML00009585,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.929100
11444,validation_extract,ML00009585_frag_7,ML00009585,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.929297
11445,validation_extract,ML00009585_frag_8,ML00009585,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.929507
11446,validation_extract,ML00009585_frag_9,ML00009585,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.929871
11447,validation_extract,ML00009585_frag_10,ML00009585,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.930073
11448,validation_extract,ML00009585_frag_11,ML00009585,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:10.930396
11449,validation_extract,ML00009585_frag_12,ML00009585,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.930588
11450,validation_extract,ML00000077_frag_0,ML00000077,CHEMBL303274,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:10.995926
11451,validation_extract,ML00000077_frag_1,ML00000077,CHEMBL303274,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.996231
11452,validation_extract,ML00000077_frag_2,ML00000077,CHEMBL303274,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.996502
11453,validation_extract,ML00000077_frag_3,ML00000077,CHEMBL303274,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:10.996742
11454,validation_extract,ML00000077_frag_4,ML00000077,CHEMBL303274,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.996975
11455,validation_extract,ML00000077_frag_5,ML00000077,CHEMBL303274,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.997201
11456,validation_extract,ML00000077_frag_6,ML00000077,CHEMBL303274,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:10.997446
11457,validation_extract,ML00000077_frag_7,ML00000077,CHEMBL303274,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:10.997895
11458,validation_extract,ML00000077_frag_8,ML00000077,CHEMBL303274,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.998126
11459,validation_extract,ML00000077_frag_9,ML00000077,CHEMBL303274,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:10.998495
11460,validation_extract,ML00000077_frag_10,ML00000077,CHEMBL303274,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:10.998730
11461,validation_extract,ML00005895_frag_0,ML00005895,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.057711
11462,validation_extract,ML00005895_frag_1,ML00005895,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.058029
11463,validation_extract,ML00005895_frag_2,ML00005895,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.058310
11464,validation_extract,ML00005895_frag_3,ML00005895,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.058537
11465,validation_extract,ML00005895_frag_4,ML00005895,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.058758
11466,validation_extract,ML00005895_frag_5,ML00005895,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.058971
11467,validation_extract,ML00005895_frag_6,ML00005895,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:11.059252
11468,validation_extract,ML00005895_frag_7,ML00005895,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.059658
11469,validation_extract,ML00005895_frag_8,ML00005895,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.059887
11470,validation_extract,ML00005895_frag_9,ML00005895,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.060106
11471,validation_extract,ML00001045_frag_0,ML00001045,CHEMBL1079086,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.111595
11472,validation_extract,ML00001045_frag_1,ML00001045,CHEMBL1079086,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.111770
11473,validation_extract,ML00001045_frag_2,ML00001045,CHEMBL1079086,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.111924
11474,validation_extract,ML00001045_frag_3,ML00001045,CHEMBL1079086,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.112074
11475,validation_extract,ML00003118_frag_0,ML00003118,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.146000
11476,validation_extract,ML00003118_frag_1,ML00003118,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.146240
11477,validation_extract,ML00003118_frag_2,ML00003118,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.146465
11478,validation_extract,ML00003118_frag_3,ML00003118,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.146676
11479,validation_extract,ML00003118_frag_4,ML00003118,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.146879
11480,validation_extract,ML00003118_frag_5,ML00003118,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:11.147118
11481,validation_extract,ML00003118_frag_6,ML00003118,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.147485
11482,validation_extract,ML00003118_frag_7,ML00003118,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.147692
11483,validation_extract,ML00003118_frag_8,ML00003118,,13,[13*]OC(=O)CCc1c[nH]c2ccccc12,*OC(=O)CCc1c[nH]c2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:11.148076
11484,validation_extract,ML00003118_frag_9,ML00003118,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.148281
11485,validation_extract,ML00003170_frag_0,ML00003170,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.200284
11486,validation_extract,ML00003170_frag_1,ML00003170,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.200524
11487,validation_extract,ML00003170_frag_2,ML00003170,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.200751
11488,validation_extract,ML00003170_frag_3,ML00003170,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.200962
11489,validation_extract,ML00003170_frag_4,ML00003170,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.201172
11490,validation_extract,ML00003170_frag_5,ML00003170,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.201379
11491,validation_extract,ML00003170_frag_6,ML00003170,,10,[10*]OC(=O)NNCCc1ccc(-c2cnccn2)cc1,*OC(=O)NNCCc1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:11.201818
11492,validation_extract,ML00003170_frag_7,ML00003170,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.202186
11493,validation_extract,ML00003170_frag_8,ML00003170,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.202401
11494,validation_extract,ML00003170_frag_9,ML00003170,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.202609
11495,validation_extract,ML00003170_frag_10,ML00003170,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.202812
11496,validation_extract,ML00004725_frag_0,ML00004725,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.258204
11497,validation_extract,ML00004725_frag_1,ML00004725,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.258454
11498,validation_extract,ML00004725_frag_2,ML00004725,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.258683
11499,validation_extract,ML00004725_frag_3,ML00004725,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.258909
11500,validation_extract,ML00004725_frag_4,ML00004725,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.259130
11501,validation_extract,ML00004725_frag_5,ML00004725,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.259348
11502,validation_extract,ML00004725_frag_6,ML00004725,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.259568
11503,validation_extract,ML00004725_frag_7,ML00004725,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.259786
11504,validation_extract,ML00004725_frag_8,ML00004725,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:11.260018
11505,validation_extract,ML00004725_frag_9,ML00004725,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.260397
11506,validation_extract,ML00004725_frag_10,ML00004725,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.260628
11507,validation_extract,ML00004725_frag_11,ML00004725,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:11.261184
11508,validation_extract,ML00004725_frag_12,ML00004725,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.261425
11509,validation_extract,ML00010691_frag_0,ML00010691,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.334393
11510,validation_extract,ML00010691_frag_1,ML00010691,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.334589
11511,validation_extract,ML00002880_frag_0,ML00002880,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.359978
11512,validation_extract,ML00002880_frag_1,ML00002880,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.360220
11513,validation_extract,ML00002880_frag_2,ML00002880,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.360452
11514,validation_extract,ML00002880_frag_3,ML00002880,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.360665
11515,validation_extract,ML00002880_frag_4,ML00002880,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.360881
11516,validation_extract,ML00002880_frag_5,ML00002880,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.361090
11517,validation_extract,ML00002880_frag_6,ML00002880,,10,[10*]OC(=O)NCCOCc1ccc(-c2ncccn2)cc1,*OC(=O)NCCOCc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:11.361542
11518,validation_extract,ML00002880_frag_7,ML00002880,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.361911
11519,validation_extract,ML00002880_frag_8,ML00002880,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.362126
11520,validation_extract,ML00002880_frag_9,ML00002880,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.362342
11521,validation_extract,ML00002880_frag_10,ML00002880,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.362550
11522,validation_extract,ML00002880_frag_11,ML00002880,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:11.362757
11523,validation_extract,ML00003218_frag_0,ML00003218,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.421567
11524,validation_extract,ML00003218_frag_1,ML00003218,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.421807
11525,validation_extract,ML00003218_frag_2,ML00003218,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.422033
11526,validation_extract,ML00003218_frag_3,ML00003218,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.422242
11527,validation_extract,ML00003218_frag_4,ML00003218,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.422448
11528,validation_extract,ML00003218_frag_5,ML00003218,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.422655
11529,validation_extract,ML00003218_frag_6,ML00003218,,10,[10*]OC(=O)N/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)N/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:11.423104
11530,validation_extract,ML00003218_frag_7,ML00003218,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.423471
11531,validation_extract,ML00003218_frag_8,ML00003218,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.423699
11532,validation_extract,ML00003218_frag_9,ML00003218,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.423904
11533,validation_extract,ML00003218_frag_10,ML00003218,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.424108
11534,validation_extract,ML00010815_frag_0,ML00010815,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.477719
11535,validation_extract,ML00010815_frag_1,ML00010815,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.477913
11536,validation_extract,ML00007153_frag_0,ML00007153,,3,[3*][C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:11.501385
11537,validation_extract,ML00007153_frag_1,ML00007153,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.501569
11538,validation_extract,ML00007153_frag_2,ML00007153,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.501738
11539,validation_extract,ML00007153_frag_3,ML00007153,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.501901
11540,validation_extract,ML00007153_frag_4,ML00007153,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:11.502074
11541,validation_extract,ML00001673_frag_0,ML00001673,CHEMBL1094198,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.535939
11542,validation_extract,ML00001673_frag_1,ML00001673,CHEMBL1094198,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.536111
11543,validation_extract,ML00001673_frag_2,ML00001673,CHEMBL1094198,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.536275
11544,validation_extract,ML00001673_frag_3,ML00001673,CHEMBL1094198,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.536431
11545,validation_extract,ML00001673_frag_4,ML00001673,CHEMBL1094198,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.536590
11546,validation_extract,ML00002345_frag_0,ML00002345,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.571339
11547,validation_extract,ML00002345_frag_1,ML00002345,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.571602
11548,validation_extract,ML00002345_frag_2,ML00002345,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.571852
11549,validation_extract,ML00002345_frag_3,ML00002345,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.572056
11550,validation_extract,ML00002345_frag_4,ML00002345,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.572258
11551,validation_extract,ML00002345_frag_5,ML00002345,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.572458
11552,validation_extract,ML00002345_frag_6,ML00002345,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:11.572671
11553,validation_extract,ML00002345_frag_7,ML00002345,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.573032
11554,validation_extract,ML00002345_frag_8,ML00002345,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.573241
11555,validation_extract,ML00002345_frag_9,ML00002345,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.573443
11556,validation_extract,ML00002345_frag_10,ML00002345,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.573643
11557,validation_extract,ML00010962_frag_0,ML00010962,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.632576
11558,validation_extract,ML00010962_frag_1,ML00010962,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.632787
11559,validation_extract,ML00010962_frag_2,ML00010962,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.632983
11560,validation_extract,ML00010962_frag_3,ML00010962,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.633164
11561,validation_extract,ML00010962_frag_4,ML00010962,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.633338
11562,validation_extract,ML00010962_frag_5,ML00010962,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.633513
11563,validation_extract,ML00010962_frag_6,ML00010962,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:11.633700
11564,validation_extract,ML00010962_frag_7,ML00010962,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.634033
11565,validation_extract,ML00010962_frag_8,ML00010962,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.634212
11566,validation_extract,ML00010962_frag_9,ML00010962,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.634385
11567,validation_extract,ML00010962_frag_10,ML00010962,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.634555
11568,validation_extract,ML00001652_frag_0,ML00001652,CHEMBL206297,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.689570
11569,validation_extract,ML00001652_frag_1,ML00001652,CHEMBL206297,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.689806
11570,validation_extract,ML00001652_frag_2,ML00001652,CHEMBL206297,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.690022
11571,validation_extract,ML00001652_frag_3,ML00001652,CHEMBL206297,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.690234
11572,validation_extract,ML00001652_frag_4,ML00001652,CHEMBL206297,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.690443
11573,validation_extract,ML00001652_frag_5,ML00001652,CHEMBL206297,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.690655
11574,validation_extract,ML00001652_frag_6,ML00001652,CHEMBL206297,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.690871
11575,validation_extract,ML00001652_frag_7,ML00001652,CHEMBL206297,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.691081
11576,validation_extract,ML00001652_frag_8,ML00001652,CHEMBL206297,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.691286
11577,validation_extract,ML00001652_frag_9,ML00001652,CHEMBL206297,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.691656
11578,validation_extract,ML00001652_frag_10,ML00001652,CHEMBL206297,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.691876
11579,validation_extract,ML00001652_frag_11,ML00001652,CHEMBL206297,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)N(C)CCN(C)C)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)N(C)CCN(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:11.692352
11580,validation_extract,ML00001652_frag_12,ML00001652,CHEMBL206297,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.692573
11581,validation_extract,ML00001600_frag_0,ML00001600,CHEMBL584553,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.753767
11582,validation_extract,ML00001600_frag_1,ML00001600,CHEMBL584553,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.753997
11583,validation_extract,ML00001600_frag_2,ML00001600,CHEMBL584553,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.754212
11584,validation_extract,ML00001600_frag_3,ML00001600,CHEMBL584553,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.754423
11585,validation_extract,ML00001600_frag_4,ML00001600,CHEMBL584553,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.754632
11586,validation_extract,ML00001600_frag_5,ML00001600,CHEMBL584553,7,[7*]OCC(=O)NCC(F)(F)F,*OCC(=O)NCC(F)(F)F,True,1,True,SINGLE,2026-03-19 06:56:11.754937
11587,validation_extract,ML00001600_frag_6,ML00001600,CHEMBL584553,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.755150
11588,validation_extract,ML00001600_frag_7,ML00001600,CHEMBL584553,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.755358
11589,validation_extract,ML00001600_frag_8,ML00001600,CHEMBL584553,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.755564
11590,validation_extract,ML00001600_frag_9,ML00001600,CHEMBL584553,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.755946
11591,validation_extract,ML00001600_frag_10,ML00001600,CHEMBL584553,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.756164
11592,validation_extract,ML00001600_frag_11,ML00001600,CHEMBL584553,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:11.756526
11593,validation_extract,ML00001600_frag_12,ML00001600,CHEMBL584553,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.756740
11594,validation_extract,ML00002775_frag_0,ML00002775,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.817367
11595,validation_extract,ML00002775_frag_1,ML00002775,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.817627
11596,validation_extract,ML00002775_frag_2,ML00002775,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.817875
11597,validation_extract,ML00002775_frag_3,ML00002775,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.818081
11598,validation_extract,ML00002775_frag_4,ML00002775,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.818282
11599,validation_extract,ML00002775_frag_5,ML00002775,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.818484
11600,validation_extract,ML00002775_frag_6,ML00002775,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:11.818693
11601,validation_extract,ML00002775_frag_7,ML00002775,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.819052
11602,validation_extract,ML00002775_frag_8,ML00002775,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.819260
11603,validation_extract,ML00002775_frag_9,ML00002775,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.819460
11604,validation_extract,ML00002775_frag_10,ML00002775,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.819660
11605,validation_extract,ML00001655_frag_0,ML00001655,CHEMBL583096,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.873717
11606,validation_extract,ML00001655_frag_1,ML00001655,CHEMBL583096,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.873946
11607,validation_extract,ML00001655_frag_2,ML00001655,CHEMBL583096,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.874159
11608,validation_extract,ML00001655_frag_3,ML00001655,CHEMBL583096,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.874367
11609,validation_extract,ML00001655_frag_4,ML00001655,CHEMBL583096,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.874573
11610,validation_extract,ML00001655_frag_5,ML00001655,CHEMBL583096,7,[7*]OCCCCC(=O)NC,*OCCCCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:11.874865
11611,validation_extract,ML00001655_frag_6,ML00001655,CHEMBL583096,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.875077
11612,validation_extract,ML00001655_frag_7,ML00001655,CHEMBL583096,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.875283
11613,validation_extract,ML00001655_frag_8,ML00001655,CHEMBL583096,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.875489
11614,validation_extract,ML00001655_frag_9,ML00001655,CHEMBL583096,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.875871
11615,validation_extract,ML00001655_frag_10,ML00001655,CHEMBL583096,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.876082
11616,validation_extract,ML00001655_frag_11,ML00001655,CHEMBL583096,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:11.876433
11617,validation_extract,ML00001655_frag_12,ML00001655,CHEMBL583096,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.876644
11618,validation_extract,ML00007936_frag_0,ML00007936,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.936129
11619,validation_extract,ML00007936_frag_1,ML00007936,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.936289
11620,validation_extract,ML00007936_frag_2,ML00007936,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.936447
11621,validation_extract,ML00002875_frag_0,ML00002875,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:11.965470
11622,validation_extract,ML00002875_frag_1,ML00002875,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.965693
11623,validation_extract,ML00002875_frag_2,ML00002875,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:11.965898
11624,validation_extract,ML00002875_frag_3,ML00002875,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.966135
11625,validation_extract,ML00002875_frag_4,ML00002875,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:11.966388
11626,validation_extract,ML00002875_frag_5,ML00002875,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.966594
11627,validation_extract,ML00002875_frag_6,ML00002875,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.966794
11628,validation_extract,ML00002875_frag_7,ML00002875,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:11.967186
11629,validation_extract,ML00002875_frag_8,ML00002875,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.967392
11630,validation_extract,ML00002875_frag_9,ML00002875,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:11.967594
11631,validation_extract,ML00002875_frag_10,ML00002875,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:11.967792
11632,validation_extract,ML00004230_frag_0,ML00004230,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.025600
11633,validation_extract,ML00004230_frag_1,ML00004230,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.025818
11634,validation_extract,ML00004230_frag_2,ML00004230,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.026021
11635,validation_extract,ML00004230_frag_3,ML00004230,,5,[5*]OC(=O)NCCNC(=O)c1ccccc1O,*OC(=O)NCCNC(=O)c1ccccc1O,True,1,True,SINGLE,2026-03-19 06:56:12.026400
11636,validation_extract,ML00004230_frag_4,ML00004230,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.026605
11637,validation_extract,ML00004230_frag_5,ML00004230,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.026803
11638,validation_extract,ML00004230_frag_6,ML00004230,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.026997
11639,validation_extract,ML00004230_frag_7,ML00004230,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.027195
11640,validation_extract,ML00004230_frag_8,ML00004230,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.027399
11641,validation_extract,ML00004230_frag_9,ML00004230,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.027748
11642,validation_extract,ML00004230_frag_10,ML00004230,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.027947
11643,validation_extract,ML00004230_frag_11,ML00004230,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.028141
11644,validation_extract,ML00004230_frag_12,ML00004230,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.028332
11645,validation_extract,ML00003176_frag_0,ML00003176,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.089251
11646,validation_extract,ML00003176_frag_1,ML00003176,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.089487
11647,validation_extract,ML00003176_frag_2,ML00003176,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.089716
11648,validation_extract,ML00003176_frag_3,ML00003176,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:56:12.090131
11649,validation_extract,ML00003176_frag_4,ML00003176,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.090346
11650,validation_extract,ML00003176_frag_5,ML00003176,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.090552
11651,validation_extract,ML00003176_frag_6,ML00003176,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.090763
11652,validation_extract,ML00003176_frag_7,ML00003176,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.091118
11653,validation_extract,ML00003176_frag_8,ML00003176,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.091325
11654,validation_extract,ML00003176_frag_9,ML00003176,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.091529
11655,validation_extract,ML00003176_frag_10,ML00003176,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.091734
11656,validation_extract,ML00003176_frag_11,ML00003176,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:12.091932
11657,validation_extract,ML00008046_frag_0,ML00008046,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.155700
11658,validation_extract,ML00008046_frag_1,ML00008046,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.155865
11659,validation_extract,ML00008046_frag_2,ML00008046,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.156023
11660,validation_extract,ML00007625_frag_0,ML00007625,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.183084
11661,validation_extract,ML00007625_frag_1,ML00007625,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.183267
11662,validation_extract,ML00003310_frag_0,ML00003310,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.214223
11663,validation_extract,ML00003310_frag_1,ML00003310,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.214472
11664,validation_extract,ML00003310_frag_2,ML00003310,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.214706
11665,validation_extract,ML00003310_frag_3,ML00003310,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.214908
11666,validation_extract,ML00003310_frag_4,ML00003310,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.215098
11667,validation_extract,ML00003310_frag_5,ML00003310,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.215290
11668,validation_extract,ML00003310_frag_6,ML00003310,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.215492
11669,validation_extract,ML00003310_frag_7,ML00003310,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.215837
11670,validation_extract,ML00003310_frag_8,ML00003310,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.216033
11671,validation_extract,ML00003310_frag_9,ML00003310,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.216223
11672,validation_extract,ML00000033_frag_0,ML00000033,CHEMBL1136,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.266358
11673,validation_extract,ML00000033_frag_1,ML00000033,CHEMBL1136,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.266630
11674,validation_extract,ML00000033_frag_2,ML00000033,CHEMBL1136,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.266873
11675,validation_extract,ML00000033_frag_3,ML00000033,CHEMBL1136,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.267073
11676,validation_extract,ML00000033_frag_4,ML00000033,CHEMBL1136,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.267275
11677,validation_extract,ML00000033_frag_5,ML00000033,CHEMBL1136,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.267488
11678,validation_extract,ML00000033_frag_6,ML00000033,CHEMBL1136,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.267707
11679,validation_extract,ML00000033_frag_7,ML00000033,CHEMBL1136,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.268077
11680,validation_extract,ML00000033_frag_8,ML00000033,CHEMBL1136,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.268286
11681,validation_extract,ML00000033_frag_9,ML00000033,CHEMBL1136,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.268500
11682,validation_extract,ML00000033_frag_10,ML00000033,CHEMBL1136,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.268713
11683,validation_extract,ML00003138_frag_0,ML00003138,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.323164
11684,validation_extract,ML00003138_frag_1,ML00003138,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.323407
11685,validation_extract,ML00003138_frag_2,ML00003138,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.323644
11686,validation_extract,ML00003138_frag_3,ML00003138,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.323861
11687,validation_extract,ML00003138_frag_4,ML00003138,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.324070
11688,validation_extract,ML00003138_frag_5,ML00003138,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.324276
11689,validation_extract,ML00003138_frag_6,ML00003138,,10,[10*]OC(=O)NC/C=C/c1ccc(-n2cccn2)cc1,*OC(=O)NC/C=C/c1ccc(-n2cccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:12.324728
11690,validation_extract,ML00003138_frag_7,ML00003138,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.325100
11691,validation_extract,ML00003138_frag_8,ML00003138,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.325317
11692,validation_extract,ML00003138_frag_9,ML00003138,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.325524
11693,validation_extract,ML00003138_frag_10,ML00003138,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.325731
11694,validation_extract,ML00003138_frag_11,ML00003138,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:12.325936
11695,validation_extract,ML00008796_frag_0,ML00008796,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:12.389360
11696,validation_extract,ML00008796_frag_1,ML00008796,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.389525
11697,validation_extract,ML00008696_frag_0,ML00008696,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:12.421590
11698,validation_extract,ML00008696_frag_1,ML00008696,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.421755
11699,validation_extract,ML00008696_frag_2,ML00008696,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.421904
11700,validation_extract,ML00008696_frag_3,ML00008696,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.422047
11701,validation_extract,ML00001883_frag_0,ML00001883,CHEMBL1094363,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.452855
11702,validation_extract,ML00001883_frag_1,ML00001883,CHEMBL1094363,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.453027
11703,validation_extract,ML00001883_frag_2,ML00001883,CHEMBL1094363,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.453185
11704,validation_extract,ML00001883_frag_3,ML00001883,CHEMBL1094363,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.453334
11705,validation_extract,ML00008364_frag_0,ML00008364,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.483510
11706,validation_extract,ML00008364_frag_1,ML00008364,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.483684
11707,validation_extract,ML00008364_frag_2,ML00008364,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.483837
11708,validation_extract,ML00007784_frag_0,ML00007784,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.511105
11709,validation_extract,ML00007784_frag_1,ML00007784,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.511254
11710,validation_extract,ML00007784_frag_2,ML00007784,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.511401
11711,validation_extract,ML00007784_frag_3,ML00007784,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.511543
11712,validation_extract,ML00007784_frag_4,ML00007784,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.511684
11713,validation_extract,ML00007784_frag_5,ML00007784,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.511817
11714,validation_extract,ML00007874_frag_0,ML00007874,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.547738
11715,validation_extract,ML00007874_frag_1,ML00007874,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.547907
11716,validation_extract,ML00005954_frag_0,ML00005954,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.573726
11717,validation_extract,ML00005954_frag_1,ML00005954,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.573969
11718,validation_extract,ML00005954_frag_2,ML00005954,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.574198
11719,validation_extract,ML00005954_frag_3,ML00005954,,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:12.574539
11720,validation_extract,ML00005954_frag_4,ML00005954,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.574754
11721,validation_extract,ML00005954_frag_5,ML00005954,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.574962
11722,validation_extract,ML00005954_frag_6,ML00005954,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.575189
11723,validation_extract,ML00005954_frag_7,ML00005954,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.575553
11724,validation_extract,ML00005954_frag_8,ML00005954,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.575766
11725,validation_extract,ML00005954_frag_9,ML00005954,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:12.576092
11726,validation_extract,ML00005954_frag_10,ML00005954,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.576302
11727,validation_extract,ML00004406_frag_0,ML00004406,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.632899
11728,validation_extract,ML00004406_frag_1,ML00004406,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.633162
11729,validation_extract,ML00004406_frag_2,ML00004406,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.633409
11730,validation_extract,ML00004406_frag_3,ML00004406,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.633656
11731,validation_extract,ML00004406_frag_4,ML00004406,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.633902
11732,validation_extract,ML00004406_frag_5,ML00004406,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.634146
11733,validation_extract,ML00004406_frag_6,ML00004406,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.634388
11734,validation_extract,ML00004406_frag_7,ML00004406,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.634628
11735,validation_extract,ML00004406_frag_8,ML00004406,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.634864
11736,validation_extract,ML00004406_frag_9,ML00004406,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.635269
11737,validation_extract,ML00004406_frag_10,ML00004406,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.635518
11738,validation_extract,ML00004406_frag_11,ML00004406,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:12.636222
11739,validation_extract,ML00004406_frag_12,ML00004406,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.636481
11740,validation_extract,ML00004693_frag_0,ML00004693,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.699479
11741,validation_extract,ML00004693_frag_1,ML00004693,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.699727
11742,validation_extract,ML00004693_frag_2,ML00004693,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.699958
11743,validation_extract,ML00004693_frag_3,ML00004693,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.700185
11744,validation_extract,ML00004693_frag_4,ML00004693,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.700412
11745,validation_extract,ML00004693_frag_5,ML00004693,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:12.700790
11746,validation_extract,ML00004693_frag_6,ML00004693,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.701018
11747,validation_extract,ML00004693_frag_7,ML00004693,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.701240
11748,validation_extract,ML00004693_frag_8,ML00004693,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.701459
11749,validation_extract,ML00004693_frag_9,ML00004693,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.701838
11750,validation_extract,ML00004693_frag_10,ML00004693,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.702070
11751,validation_extract,ML00004693_frag_11,ML00004693,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:12.702496
11752,validation_extract,ML00004693_frag_12,ML00004693,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.702725
11753,validation_extract,ML00007602_frag_0,ML00007602,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.768436
11754,validation_extract,ML00007602_frag_1,ML00007602,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.768622
11755,validation_extract,ML00004352_frag_0,ML00004352,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.799789
11756,validation_extract,ML00004352_frag_1,ML00004352,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.800040
11757,validation_extract,ML00004352_frag_2,ML00004352,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.800278
11758,validation_extract,ML00004352_frag_3,ML00004352,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.800479
11759,validation_extract,ML00004352_frag_4,ML00004352,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.800672
11760,validation_extract,ML00004352_frag_5,ML00004352,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.800867
11761,validation_extract,ML00004352_frag_6,ML00004352,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.801074
11762,validation_extract,ML00004352_frag_7,ML00004352,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.801428
11763,validation_extract,ML00004352_frag_8,ML00004352,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.801635
11764,validation_extract,ML00004352_frag_9,ML00004352,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.801828
11765,validation_extract,ML00006115_frag_0,ML00006115,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.854061
11766,validation_extract,ML00006115_frag_1,ML00006115,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.854300
11767,validation_extract,ML00006115_frag_2,ML00006115,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.854612
11768,validation_extract,ML00006115_frag_3,ML00006115,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.854834
11769,validation_extract,ML00006115_frag_4,ML00006115,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.855050
11770,validation_extract,ML00006115_frag_5,ML00006115,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.855264
11771,validation_extract,ML00006115_frag_6,ML00006115,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:12.855489
11772,validation_extract,ML00006115_frag_7,ML00006115,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.855862
11773,validation_extract,ML00006115_frag_8,ML00006115,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.856079
11774,validation_extract,ML00006115_frag_9,ML00006115,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.856291
11775,validation_extract,ML00006115_frag_10,ML00006115,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.856501
11776,validation_extract,ML00006115_frag_11,ML00006115,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:12.856707
11777,validation_extract,ML00002356_frag_0,ML00002356,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.913810
11778,validation_extract,ML00002356_frag_1,ML00002356,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.914101
11779,validation_extract,ML00002356_frag_2,ML00002356,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.914354
11780,validation_extract,ML00002356_frag_3,ML00002356,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:12.914564
11781,validation_extract,ML00002356_frag_4,ML00002356,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.914770
11782,validation_extract,ML00002356_frag_5,ML00002356,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.915021
11783,validation_extract,ML00002356_frag_6,ML00002356,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.915358
11784,validation_extract,ML00002356_frag_7,ML00002356,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.915556
11785,validation_extract,ML00002356_frag_8,ML00002356,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.915794
11786,validation_extract,ML00001290_frag_0,ML00001290,CHEMBL1269451,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:12.965285
11787,validation_extract,ML00001290_frag_1,ML00001290,CHEMBL1269451,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.965515
11788,validation_extract,ML00001290_frag_2,ML00001290,CHEMBL1269451,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.965727
11789,validation_extract,ML00001290_frag_3,ML00001290,CHEMBL1269451,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.965934
11790,validation_extract,ML00001290_frag_4,ML00001290,CHEMBL1269451,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.966144
11791,validation_extract,ML00001290_frag_5,ML00001290,CHEMBL1269451,7,[7*]OCc1nc[nH]n1,*OCc1nc[nH]n1,True,1,True,SINGLE,2026-03-19 06:56:12.966445
11792,validation_extract,ML00001290_frag_6,ML00001290,CHEMBL1269451,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.966654
11793,validation_extract,ML00001290_frag_7,ML00001290,CHEMBL1269451,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.966863
11794,validation_extract,ML00001290_frag_8,ML00001290,CHEMBL1269451,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:12.967064
11795,validation_extract,ML00001290_frag_9,ML00001290,CHEMBL1269451,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:12.967447
11796,validation_extract,ML00001290_frag_10,ML00001290,CHEMBL1269451,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.967657
11797,validation_extract,ML00001290_frag_11,ML00001290,CHEMBL1269451,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:12.968008
11798,validation_extract,ML00001290_frag_12,ML00001290,CHEMBL1269451,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:12.968218
11799,validation_extract,ML00000017_frag_0,ML00000017,CHEMBL1097999,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.042425
11800,validation_extract,ML00000017_frag_1,ML00000017,CHEMBL1097999,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.042599
11801,validation_extract,ML00000017_frag_2,ML00000017,CHEMBL1097999,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.042760
11802,validation_extract,ML00000017_frag_3,ML00000017,CHEMBL1097999,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.042916
11803,validation_extract,ML00000017_frag_4,ML00000017,CHEMBL1097999,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.043067
11804,validation_extract,ML00004871_frag_0,ML00004871,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.079971
11805,validation_extract,ML00004871_frag_1,ML00004871,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.080225
11806,validation_extract,ML00004871_frag_2,ML00004871,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.080545
11807,validation_extract,ML00004871_frag_3,ML00004871,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.080778
11808,validation_extract,ML00004871_frag_4,ML00004871,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.081010
11809,validation_extract,ML00004871_frag_5,ML00004871,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.081239
11810,validation_extract,ML00004871_frag_6,ML00004871,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:13.081482
11811,validation_extract,ML00004871_frag_7,ML00004871,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.081886
11812,validation_extract,ML00004871_frag_8,ML00004871,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.082123
11813,validation_extract,ML00004871_frag_9,ML00004871,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:13.082470
11814,validation_extract,ML00004871_frag_10,ML00004871,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.082702
11815,validation_extract,ML00001679_frag_0,ML00001679,CHEMBL1098081,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.137638
11816,validation_extract,ML00001679_frag_1,ML00001679,CHEMBL1098081,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.137818
11817,validation_extract,ML00001679_frag_2,ML00001679,CHEMBL1098081,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.137991
11818,validation_extract,ML00001679_frag_3,ML00001679,CHEMBL1098081,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.138150
11819,validation_extract,ML00001679_frag_4,ML00001679,CHEMBL1098081,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.138309
11820,validation_extract,ML00004363_frag_0,ML00004363,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.182262
11821,validation_extract,ML00004363_frag_1,ML00004363,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.182514
11822,validation_extract,ML00004363_frag_2,ML00004363,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.182752
11823,validation_extract,ML00004363_frag_3,ML00004363,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.182983
11824,validation_extract,ML00004363_frag_4,ML00004363,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.183215
11825,validation_extract,ML00004363_frag_5,ML00004363,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:13.183602
11826,validation_extract,ML00004363_frag_6,ML00004363,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.183833
11827,validation_extract,ML00004363_frag_7,ML00004363,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.184065
11828,validation_extract,ML00004363_frag_8,ML00004363,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.184288
11829,validation_extract,ML00004363_frag_9,ML00004363,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.184679
11830,validation_extract,ML00004363_frag_10,ML00004363,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.184910
11831,validation_extract,ML00004363_frag_11,ML00004363,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC2CCCCC2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC2CCCCC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:13.185383
11832,validation_extract,ML00004363_frag_12,ML00004363,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.185618
11833,validation_extract,ML00000715_frag_0,ML00000715,CHEMBL1671904,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.248623
11834,validation_extract,ML00000715_frag_1,ML00000715,CHEMBL1671904,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.248845
11835,validation_extract,ML00000715_frag_2,ML00000715,CHEMBL1671904,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.249040
11836,validation_extract,ML00000715_frag_3,ML00000715,CHEMBL1671904,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.249240
11837,validation_extract,ML00000715_frag_4,ML00000715,CHEMBL1671904,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.249426
11838,validation_extract,ML00000715_frag_5,ML00000715,CHEMBL1671904,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.249623
11839,validation_extract,ML00000715_frag_6,ML00000715,CHEMBL1671904,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.249815
11840,validation_extract,ML00000715_frag_7,ML00000715,CHEMBL1671904,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.250004
11841,validation_extract,ML00000715_frag_8,ML00000715,CHEMBL1671904,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:13.250211
11842,validation_extract,ML00000715_frag_9,ML00000715,CHEMBL1671904,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:13.250541
11843,validation_extract,ML00000715_frag_10,ML00000715,CHEMBL1671904,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.250744
11844,validation_extract,ML00000715_frag_11,ML00000715,CHEMBL1671904,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:13.251064
11845,validation_extract,ML00000715_frag_12,ML00000715,CHEMBL1671904,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.251265
11846,validation_extract,ML00009955_frag_0,ML00009955,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.311660
11847,validation_extract,ML00009955_frag_1,ML00009955,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.311850
11848,validation_extract,ML00009955_frag_2,ML00009955,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.312029
11849,validation_extract,ML00009955_frag_3,ML00009955,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.312204
11850,validation_extract,ML00009955_frag_4,ML00009955,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.312371
11851,validation_extract,ML00000941_frag_0,ML00000941,CHEMBL273536,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.349148
11852,validation_extract,ML00000941_frag_1,ML00000941,CHEMBL273536,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.349413
11853,validation_extract,ML00000941_frag_2,ML00000941,CHEMBL273536,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.349669
11854,validation_extract,ML00000941_frag_3,ML00000941,CHEMBL273536,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.349888
11855,validation_extract,ML00000941_frag_4,ML00000941,CHEMBL273536,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.350104
11856,validation_extract,ML00000941_frag_5,ML00000941,CHEMBL273536,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.350321
11857,validation_extract,ML00000941_frag_6,ML00000941,CHEMBL273536,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:13.350545
11858,validation_extract,ML00000941_frag_7,ML00000941,CHEMBL273536,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.350936
11859,validation_extract,ML00000941_frag_8,ML00000941,CHEMBL273536,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.351158
11860,validation_extract,ML00000941_frag_9,ML00000941,CHEMBL273536,13,[13*]OC(=O)N1C(=O)OCC1(C)C,*OC(=O)N1C(=O)OCC1(C)C,True,1,True,SINGLE,2026-03-19 06:56:13.351493
11861,validation_extract,ML00000941_frag_10,ML00000941,CHEMBL273536,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.351713
11862,validation_extract,ML00000806_frag_0,ML00000806,CHEMBL365528,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.406879
11863,validation_extract,ML00000806_frag_1,ML00000806,CHEMBL365528,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.407111
11864,validation_extract,ML00000806_frag_2,ML00000806,CHEMBL365528,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.407330
11865,validation_extract,ML00000806_frag_3,ML00000806,CHEMBL365528,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.407532
11866,validation_extract,ML00000806_frag_4,ML00000806,CHEMBL365528,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.407729
11867,validation_extract,ML00000806_frag_5,ML00000806,CHEMBL365528,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.407924
11868,validation_extract,ML00000806_frag_6,ML00000806,CHEMBL365528,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:13.408321
11869,validation_extract,ML00000806_frag_7,ML00000806,CHEMBL365528,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.408678
11870,validation_extract,ML00000806_frag_8,ML00000806,CHEMBL365528,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.408883
11871,validation_extract,ML00000806_frag_9,ML00000806,CHEMBL365528,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.409081
11872,validation_extract,ML00000806_frag_10,ML00000806,CHEMBL365528,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.409279
11873,validation_extract,ML00010226_frag_0,ML00010226,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.470857
11874,validation_extract,ML00010226_frag_1,ML00010226,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.471045
11875,validation_extract,ML00010226_frag_2,ML00010226,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.471213
11876,validation_extract,ML00010226_frag_3,ML00010226,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.471382
11877,validation_extract,ML00010226_frag_4,ML00010226,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.471545
11878,validation_extract,ML00010226_frag_5,ML00010226,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.471707
11879,validation_extract,ML00010226_frag_6,ML00010226,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.472026
11880,validation_extract,ML00010226_frag_7,ML00010226,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.472192
11881,validation_extract,ML00010226_frag_8,ML00010226,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.472354
11882,validation_extract,ML00010226_frag_9,ML00010226,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.472512
11883,validation_extract,ML00008993_frag_0,ML00008993,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.537880
11884,validation_extract,ML00008993_frag_1,ML00008993,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.538087
11885,validation_extract,ML00008993_frag_2,ML00008993,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.538275
11886,validation_extract,ML00008993_frag_3,ML00008993,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.538460
11887,validation_extract,ML00008993_frag_4,ML00008993,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.538644
11888,validation_extract,ML00008993_frag_5,ML00008993,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.538824
11889,validation_extract,ML00008993_frag_6,ML00008993,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.539002
11890,validation_extract,ML00008993_frag_7,ML00008993,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.539182
11891,validation_extract,ML00008993_frag_8,ML00008993,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.539359
11892,validation_extract,ML00008993_frag_9,ML00008993,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)CCCNCc2nccs2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)CCCNCc2nccs2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.539822
11893,validation_extract,ML00008993_frag_10,ML00008993,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.540013
11894,validation_extract,ML00008993_frag_11,ML00008993,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.540194
11895,validation_extract,ML00008993_frag_12,ML00008993,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.540371
11896,validation_extract,ML00004490_frag_0,ML00004490,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.601005
11897,validation_extract,ML00004490_frag_1,ML00004490,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.601270
11898,validation_extract,ML00004490_frag_2,ML00004490,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.601517
11899,validation_extract,ML00004490_frag_3,ML00004490,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.601756
11900,validation_extract,ML00004490_frag_4,ML00004490,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.602001
11901,validation_extract,ML00004490_frag_5,ML00004490,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:13.602382
11902,validation_extract,ML00004490_frag_6,ML00004490,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.602625
11903,validation_extract,ML00004490_frag_7,ML00004490,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.602864
11904,validation_extract,ML00004490_frag_8,ML00004490,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.603100
11905,validation_extract,ML00004490_frag_9,ML00004490,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCC,True,1,True,SINGLE,2026-03-19 06:56:13.603580
11906,validation_extract,ML00004490_frag_10,ML00004490,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.603827
11907,validation_extract,ML00004490_frag_11,ML00004490,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:13.604245
11908,validation_extract,ML00004490_frag_12,ML00004490,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.604486
11909,validation_extract,ML00000790_frag_0,ML00000790,CHEMBL584551,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.666687
11910,validation_extract,ML00000790_frag_1,ML00000790,CHEMBL584551,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.666943
11911,validation_extract,ML00000790_frag_2,ML00000790,CHEMBL584551,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.667162
11912,validation_extract,ML00000790_frag_3,ML00000790,CHEMBL584551,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.667369
11913,validation_extract,ML00000790_frag_4,ML00000790,CHEMBL584551,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.667573
11914,validation_extract,ML00000790_frag_5,ML00000790,CHEMBL584551,7,[7*]OCC(=O)N(C)C,*OCC(=O)N(C)C,True,1,True,SINGLE,2026-03-19 06:56:13.667845
11915,validation_extract,ML00000790_frag_6,ML00000790,CHEMBL584551,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.668052
11916,validation_extract,ML00000790_frag_7,ML00000790,CHEMBL584551,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.668258
11917,validation_extract,ML00000790_frag_8,ML00000790,CHEMBL584551,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.668460
11918,validation_extract,ML00000790_frag_9,ML00000790,CHEMBL584551,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.668845
11919,validation_extract,ML00000790_frag_10,ML00000790,CHEMBL584551,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.669059
11920,validation_extract,ML00000790_frag_11,ML00000790,CHEMBL584551,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:13.669409
11921,validation_extract,ML00000790_frag_12,ML00000790,CHEMBL584551,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.669619
11922,validation_extract,ML00006909_frag_0,ML00006909,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.730744
11923,validation_extract,ML00006909_frag_1,ML00006909,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.730908
11924,validation_extract,ML00006909_frag_2,ML00006909,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:13.731070
11925,validation_extract,ML00006909_frag_3,ML00006909,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.731217
11926,validation_extract,ML00006909_frag_4,ML00006909,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.731364
11927,validation_extract,ML00006909_frag_5,ML00006909,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.731507
11928,validation_extract,ML00006909_frag_6,ML00006909,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:13.731660
11929,validation_extract,ML00006909_frag_7,ML00006909,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.731803
11930,validation_extract,ML00006909_frag_8,ML00006909,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.731942
11931,validation_extract,ML00004874_frag_0,ML00004874,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.781807
11932,validation_extract,ML00004874_frag_1,ML00004874,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.782051
11933,validation_extract,ML00004874_frag_2,ML00004874,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.782359
11934,validation_extract,ML00004874_frag_3,ML00004874,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.782587
11935,validation_extract,ML00004874_frag_4,ML00004874,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.782808
11936,validation_extract,ML00004874_frag_5,ML00004874,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.783043
11937,validation_extract,ML00004874_frag_6,ML00004874,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:13.783282
11938,validation_extract,ML00004874_frag_7,ML00004874,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.783694
11939,validation_extract,ML00004874_frag_8,ML00004874,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.783923
11940,validation_extract,ML00004874_frag_9,ML00004874,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:13.784267
11941,validation_extract,ML00004874_frag_10,ML00004874,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.784494
11942,validation_extract,ML00007446_frag_0,ML00007446,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.837974
11943,validation_extract,ML00007446_frag_1,ML00007446,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.838159
11944,validation_extract,ML00010739_frag_0,ML00010739,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.872136
11945,validation_extract,ML00010739_frag_1,ML00010739,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.872334
11946,validation_extract,ML00010739_frag_2,ML00010739,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.872508
11947,validation_extract,ML00010739_frag_3,ML00010739,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.872687
11948,validation_extract,ML00010739_frag_4,ML00010739,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.872865
11949,validation_extract,ML00010739_frag_5,ML00010739,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.873045
11950,validation_extract,ML00010739_frag_6,ML00010739,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.873223
11951,validation_extract,ML00010739_frag_7,ML00010739,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.873401
11952,validation_extract,ML00010739_frag_8,ML00010739,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:13.873590
11953,validation_extract,ML00010739_frag_9,ML00010739,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.873927
11954,validation_extract,ML00010739_frag_10,ML00010739,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.874108
11955,validation_extract,ML00010739_frag_11,ML00010739,,13,[13*]OC(=S)SC,*OC(=S)SC,True,1,True,SINGLE,2026-03-19 06:56:13.874329
11956,validation_extract,ML00010739_frag_12,ML00010739,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.874504
11957,validation_extract,ML00006766_frag_0,ML00006766,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:13.934660
11958,validation_extract,ML00008349_frag_0,ML00008349,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.956848
11959,validation_extract,ML00008349_frag_1,ML00008349,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.957021
11960,validation_extract,ML00008349_frag_2,ML00008349,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.957175
11961,validation_extract,ML00002644_frag_0,ML00002644,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:13.984896
11962,validation_extract,ML00002644_frag_1,ML00002644,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.985120
11963,validation_extract,ML00002644_frag_2,ML00002644,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:13.985326
11964,validation_extract,ML00002644_frag_3,ML00002644,,5,[5*]OC(=O)NCCNC(=O)c1ccc(OC)cc1,*OC(=O)NCCNC(=O)c1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:56:13.985717
11965,validation_extract,ML00002644_frag_4,ML00002644,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.985930
11966,validation_extract,ML00002644_frag_5,ML00002644,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.986132
11967,validation_extract,ML00002644_frag_6,ML00002644,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.986344
11968,validation_extract,ML00002644_frag_7,ML00002644,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.986566
11969,validation_extract,ML00002644_frag_8,ML00002644,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:13.986782
11970,validation_extract,ML00002644_frag_9,ML00002644,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:13.987130
11971,validation_extract,ML00002644_frag_10,ML00002644,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.987335
11972,validation_extract,ML00002644_frag_11,ML00002644,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:13.987532
11973,validation_extract,ML00002644_frag_12,ML00002644,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:13.987727
11974,validation_extract,ML00004730_frag_0,ML00004730,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.049269
11975,validation_extract,ML00004730_frag_1,ML00004730,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.049525
11976,validation_extract,ML00004730_frag_2,ML00004730,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.049769
11977,validation_extract,ML00004730_frag_3,ML00004730,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.050001
11978,validation_extract,ML00004730_frag_4,ML00004730,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.050236
11979,validation_extract,ML00004730_frag_5,ML00004730,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.050461
11980,validation_extract,ML00004730_frag_6,ML00004730,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.050694
11981,validation_extract,ML00004730_frag_7,ML00004730,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.050919
11982,validation_extract,ML00004730_frag_8,ML00004730,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.051166
11983,validation_extract,ML00004730_frag_9,ML00004730,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.051562
11984,validation_extract,ML00004730_frag_10,ML00004730,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.051801
11985,validation_extract,ML00004730_frag_11,ML00004730,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc2ccc(F)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc2ccc(F)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:14.052376
11986,validation_extract,ML00004730_frag_12,ML00004730,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.052620
11987,validation_extract,ML00005843_frag_0,ML00005843,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.114763
11988,validation_extract,ML00005843_frag_1,ML00005843,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:14.114999
11989,validation_extract,ML00005843_frag_2,ML00005843,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.115292
11990,validation_extract,ML00005843_frag_3,ML00005843,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.115498
11991,validation_extract,ML00005843_frag_4,ML00005843,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.115704
11992,validation_extract,ML00005843_frag_5,ML00005843,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.115906
11993,validation_extract,ML00005843_frag_6,ML00005843,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.116119
11994,validation_extract,ML00005843_frag_7,ML00005843,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.116482
11995,validation_extract,ML00005843_frag_8,ML00005843,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.116692
11996,validation_extract,ML00005843_frag_9,ML00005843,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.116893
11997,validation_extract,ML00005843_frag_10,ML00005843,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.117093
11998,validation_extract,ML00002422_frag_0,ML00002422,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.172596
11999,validation_extract,ML00002422_frag_1,ML00002422,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.172849
12000,validation_extract,ML00002422_frag_2,ML00002422,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.173097
12001,validation_extract,ML00002422_frag_3,ML00002422,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.173310
12002,validation_extract,ML00002422_frag_4,ML00002422,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.173507
12003,validation_extract,ML00002422_frag_5,ML00002422,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.173714
12004,validation_extract,ML00002422_frag_6,ML00002422,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.173927
12005,validation_extract,ML00002422_frag_7,ML00002422,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.174315
12006,validation_extract,ML00002422_frag_8,ML00002422,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.174522
12007,validation_extract,ML00002422_frag_9,ML00002422,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.174729
12008,validation_extract,ML00002422_frag_10,ML00002422,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.174934
12009,validation_extract,ML00004638_frag_0,ML00004638,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.228681
12010,validation_extract,ML00004638_frag_1,ML00004638,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.228924
12011,validation_extract,ML00004638_frag_2,ML00004638,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.229147
12012,validation_extract,ML00004638_frag_3,ML00004638,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.229365
12013,validation_extract,ML00004638_frag_4,ML00004638,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.229580
12014,validation_extract,ML00004638_frag_5,ML00004638,,7,[7*]=NOCCNCCCCCCNCc1cccc(Oc2ccccc2)c1,*=NOCCNCCCCCCNCc1cccc(Oc2ccccc2)c1,True,1,True,DOUBLE,2026-03-19 06:56:14.230105
12015,validation_extract,ML00004638_frag_6,ML00004638,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.230337
12016,validation_extract,ML00004638_frag_7,ML00004638,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.230551
12017,validation_extract,ML00004638_frag_8,ML00004638,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.230780
12018,validation_extract,ML00004638_frag_9,ML00004638,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.231148
12019,validation_extract,ML00004638_frag_10,ML00004638,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.231369
12020,validation_extract,ML00004638_frag_11,ML00004638,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.231589
12021,validation_extract,ML00004638_frag_12,ML00004638,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.231799
12022,validation_extract,ML00003155_frag_0,ML00003155,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.293558
12023,validation_extract,ML00003155_frag_1,ML00003155,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.293798
12024,validation_extract,ML00003155_frag_2,ML00003155,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.294021
12025,validation_extract,ML00003155_frag_3,ML00003155,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.294237
12026,validation_extract,ML00003155_frag_4,ML00003155,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.294446
12027,validation_extract,ML00003155_frag_5,ML00003155,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.294651
12028,validation_extract,ML00003155_frag_6,ML00003155,,10,[10*]OC(=O)NN(C)CCc1cnc2ccccc2c1,*OC(=O)NN(C)CCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:14.295076
12029,validation_extract,ML00003155_frag_7,ML00003155,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.295442
12030,validation_extract,ML00003155_frag_8,ML00003155,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.295655
12031,validation_extract,ML00003155_frag_9,ML00003155,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.295859
12032,validation_extract,ML00003155_frag_10,ML00003155,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.296058
12033,validation_extract,ML00006083_frag_0,ML00006083,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.351448
12034,validation_extract,ML00006083_frag_1,ML00006083,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.351699
12035,validation_extract,ML00006083_frag_2,ML00006083,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.351938
12036,validation_extract,ML00006083_frag_3,ML00006083,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:56:14.352297
12037,validation_extract,ML00006083_frag_4,ML00006083,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.352528
12038,validation_extract,ML00006083_frag_5,ML00006083,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.352749
12039,validation_extract,ML00006083_frag_6,ML00006083,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.352985
12040,validation_extract,ML00006083_frag_7,ML00006083,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.353344
12041,validation_extract,ML00006083_frag_8,ML00006083,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.353572
12042,validation_extract,ML00006083_frag_9,ML00006083,,13,[13*]OCC#Cc1cncc2ccccc12,*OCC#Cc1cncc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:14.353957
12043,validation_extract,ML00006083_frag_10,ML00006083,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.354182
12044,validation_extract,ML00004480_frag_0,ML00004480,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.409484
12045,validation_extract,ML00004480_frag_1,ML00004480,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.409731
12046,validation_extract,ML00004480_frag_2,ML00004480,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.409959
12047,validation_extract,ML00004480_frag_3,ML00004480,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.410190
12048,validation_extract,ML00004480_frag_4,ML00004480,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.410417
12049,validation_extract,ML00004480_frag_5,ML00004480,,7,[7*]=NOC/C=C/c1ccnc2ccccc12,*=NOC/C=C/c1ccnc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:56:14.410859
12050,validation_extract,ML00004480_frag_6,ML00004480,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.411095
12051,validation_extract,ML00004480_frag_7,ML00004480,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.411323
12052,validation_extract,ML00004480_frag_8,ML00004480,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.411565
12053,validation_extract,ML00004480_frag_9,ML00004480,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.411957
12054,validation_extract,ML00004480_frag_10,ML00004480,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.412198
12055,validation_extract,ML00004480_frag_11,ML00004480,,13,[13*]O/C=C\Cc1ccnc2ccccc12,*O/C=C\Cc1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:14.412607
12056,validation_extract,ML00004480_frag_12,ML00004480,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.412839
12057,validation_extract,ML00006390_frag_0,ML00006390,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.475706
12058,validation_extract,ML00006390_frag_1,ML00006390,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.475938
12059,validation_extract,ML00006390_frag_2,ML00006390,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.476153
12060,validation_extract,ML00006390_frag_3,ML00006390,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.476362
12061,validation_extract,ML00006390_frag_4,ML00006390,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.476570
12062,validation_extract,ML00006390_frag_5,ML00006390,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:14.476932
12063,validation_extract,ML00006390_frag_6,ML00006390,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.477161
12064,validation_extract,ML00006390_frag_7,ML00006390,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.477372
12065,validation_extract,ML00006390_frag_8,ML00006390,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.477585
12066,validation_extract,ML00006390_frag_9,ML00006390,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.477955
12067,validation_extract,ML00006390_frag_10,ML00006390,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.478168
12068,validation_extract,ML00006390_frag_11,ML00006390,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:14.478519
12069,validation_extract,ML00006390_frag_12,ML00006390,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.478733
12070,validation_extract,ML00001256_frag_0,ML00001256,CHEMBL335552,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.541314
12071,validation_extract,ML00001256_frag_1,ML00001256,CHEMBL335552,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.541545
12072,validation_extract,ML00001256_frag_2,ML00001256,CHEMBL335552,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.541764
12073,validation_extract,ML00001256_frag_3,ML00001256,CHEMBL335552,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.541965
12074,validation_extract,ML00001256_frag_4,ML00001256,CHEMBL335552,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.542166
12075,validation_extract,ML00001256_frag_5,ML00001256,CHEMBL335552,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.542362
12076,validation_extract,ML00001256_frag_6,ML00001256,CHEMBL335552,10,[10*]OC/C=C/c1cnc2ccsc2c1,*OC/C=C/c1cnc2ccsc2c1,True,1,True,SINGLE,2026-03-19 06:56:14.542751
12077,validation_extract,ML00001256_frag_7,ML00001256,CHEMBL335552,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.543106
12078,validation_extract,ML00001256_frag_8,ML00001256,CHEMBL335552,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.543311
12079,validation_extract,ML00001256_frag_9,ML00001256,CHEMBL335552,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.543508
12080,validation_extract,ML00001256_frag_10,ML00001256,CHEMBL335552,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.543703
12081,validation_extract,ML00010738_frag_0,ML00010738,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.598105
12082,validation_extract,ML00010738_frag_1,ML00010738,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.598303
12083,validation_extract,ML00010738_frag_2,ML00010738,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.598484
12084,validation_extract,ML00010738_frag_3,ML00010738,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.598659
12085,validation_extract,ML00010738_frag_4,ML00010738,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.598832
12086,validation_extract,ML00010738_frag_5,ML00010738,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.599006
12087,validation_extract,ML00010738_frag_6,ML00010738,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.599179
12088,validation_extract,ML00010738_frag_7,ML00010738,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.599353
12089,validation_extract,ML00010738_frag_8,ML00010738,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.599537
12090,validation_extract,ML00010738_frag_9,ML00010738,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:14.599893
12091,validation_extract,ML00010738_frag_10,ML00010738,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.600078
12092,validation_extract,ML00010738_frag_11,ML00010738,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.600252
12093,validation_extract,ML00010738_frag_12,ML00010738,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.600422
12094,validation_extract,ML00005905_frag_0,ML00005905,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.661197
12095,validation_extract,ML00005905_frag_1,ML00005905,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:14.661436
12096,validation_extract,ML00005905_frag_2,ML00005905,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.661728
12097,validation_extract,ML00005905_frag_3,ML00005905,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.661942
12098,validation_extract,ML00005905_frag_4,ML00005905,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.662147
12099,validation_extract,ML00005905_frag_5,ML00005905,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.662351
12100,validation_extract,ML00005905_frag_6,ML00005905,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.662565
12101,validation_extract,ML00005905_frag_7,ML00005905,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.662929
12102,validation_extract,ML00005905_frag_8,ML00005905,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.663138
12103,validation_extract,ML00005905_frag_9,ML00005905,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.663346
12104,validation_extract,ML00005905_frag_10,ML00005905,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.663549
12105,validation_extract,ML00008506_frag_0,ML00008506,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.729980
12106,validation_extract,ML00008506_frag_1,ML00008506,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.730152
12107,validation_extract,ML00008506_frag_2,ML00008506,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.730313
12108,validation_extract,ML00009367_frag_0,ML00009367,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.764744
12109,validation_extract,ML00009367_frag_1,ML00009367,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.764963
12110,validation_extract,ML00009367_frag_2,ML00009367,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.765165
12111,validation_extract,ML00009367_frag_3,ML00009367,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.765366
12112,validation_extract,ML00009367_frag_4,ML00009367,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.765565
12113,validation_extract,ML00009367_frag_5,ML00009367,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.765757
12114,validation_extract,ML00009367_frag_6,ML00009367,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.765940
12115,validation_extract,ML00009367_frag_7,ML00009367,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.766118
12116,validation_extract,ML00009367_frag_8,ML00009367,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.766461
12117,validation_extract,ML00009367_frag_9,ML00009367,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.766655
12118,validation_extract,ML00009367_frag_10,ML00009367,,13,[13*]O[C@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:14.766981
12119,validation_extract,ML00009549_frag_0,ML00009549,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.823381
12120,validation_extract,ML00009549_frag_1,ML00009549,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.823593
12121,validation_extract,ML00009549_frag_2,ML00009549,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.823791
12122,validation_extract,ML00009549_frag_3,ML00009549,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.823983
12123,validation_extract,ML00009549_frag_4,ML00009549,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.824175
12124,validation_extract,ML00009549_frag_5,ML00009549,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.824365
12125,validation_extract,ML00009549_frag_6,ML00009549,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.824550
12126,validation_extract,ML00009549_frag_7,ML00009549,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.824731
12127,validation_extract,ML00009549_frag_8,ML00009549,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.825090
12128,validation_extract,ML00009549_frag_9,ML00009549,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.825282
12129,validation_extract,ML00009549_frag_10,ML00009549,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:14.825620
12130,validation_extract,ML00009549_frag_11,ML00009549,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.825813
12131,validation_extract,ML00001568_frag_0,ML00001568,CHEMBL583095,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.884387
12132,validation_extract,ML00001568_frag_1,ML00001568,CHEMBL583095,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.884599
12133,validation_extract,ML00001568_frag_2,ML00001568,CHEMBL583095,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.884797
12134,validation_extract,ML00001568_frag_3,ML00001568,CHEMBL583095,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.884989
12135,validation_extract,ML00001568_frag_4,ML00001568,CHEMBL583095,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.885181
12136,validation_extract,ML00001568_frag_5,ML00001568,CHEMBL583095,7,[7*]OCCCC(=O)NC,*OCCCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:14.885470
12137,validation_extract,ML00001568_frag_6,ML00001568,CHEMBL583095,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.885665
12138,validation_extract,ML00001568_frag_7,ML00001568,CHEMBL583095,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.885872
12139,validation_extract,ML00001568_frag_8,ML00001568,CHEMBL583095,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:14.886069
12140,validation_extract,ML00001568_frag_9,ML00001568,CHEMBL583095,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.886455
12141,validation_extract,ML00001568_frag_10,ML00001568,CHEMBL583095,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.886662
12142,validation_extract,ML00001568_frag_11,ML00001568,CHEMBL583095,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:14.887013
12143,validation_extract,ML00001568_frag_12,ML00001568,CHEMBL583095,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.887225
12144,validation_extract,ML00000334_frag_0,ML00000334,CHEMBL12282,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:14.950340
12145,validation_extract,ML00000334_frag_1,ML00000334,CHEMBL12282,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.950610
12146,validation_extract,ML00000334_frag_2,ML00000334,CHEMBL12282,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.950871
12147,validation_extract,ML00000334_frag_3,ML00000334,CHEMBL12282,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:14.951095
12148,validation_extract,ML00000334_frag_4,ML00000334,CHEMBL12282,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.951316
12149,validation_extract,ML00000334_frag_5,ML00000334,CHEMBL12282,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.951534
12150,validation_extract,ML00000334_frag_6,ML00000334,CHEMBL12282,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:14.951765
12151,validation_extract,ML00000334_frag_7,ML00000334,CHEMBL12282,11,[11*]OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:14.952186
12152,validation_extract,ML00000334_frag_8,ML00000334,CHEMBL12282,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.952415
12153,validation_extract,ML00000334_frag_9,ML00000334,CHEMBL12282,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:14.952754
12154,validation_extract,ML00000334_frag_10,ML00000334,CHEMBL12282,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:14.952976
12155,validation_extract,ML00006179_frag_0,ML00006179,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.009370
12156,validation_extract,ML00006179_frag_1,ML00006179,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.009628
12157,validation_extract,ML00006179_frag_2,ML00006179,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.009871
12158,validation_extract,ML00006179_frag_3,ML00006179,,7,[7*]=NOCC#Cc1ccc(-n2ccnc2)cc1,*=NOCC#Cc1ccc(-n2ccnc2)cc1,True,1,True,DOUBLE,2026-03-19 06:56:15.010335
12159,validation_extract,ML00006179_frag_4,ML00006179,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.010571
12160,validation_extract,ML00006179_frag_5,ML00006179,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.010803
12161,validation_extract,ML00006179_frag_6,ML00006179,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.011048
12162,validation_extract,ML00006179_frag_7,ML00006179,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.011435
12163,validation_extract,ML00006179_frag_8,ML00006179,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.011670
12164,validation_extract,ML00006179_frag_9,ML00006179,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:15.012014
12165,validation_extract,ML00006179_frag_10,ML00006179,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.012247
12166,validation_extract,ML00001854_frag_0,ML00001854,CHEMBL3940603,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.073492
12167,validation_extract,ML00001854_frag_1,ML00001854,CHEMBL3940603,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.073660
12168,validation_extract,ML00001854_frag_2,ML00001854,CHEMBL3940603,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.073821
12169,validation_extract,ML00001854_frag_3,ML00001854,CHEMBL3940603,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.073974
12170,validation_extract,ML00001854_frag_4,ML00001854,CHEMBL3940603,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.074124
12171,validation_extract,ML00002413_frag_0,ML00002413,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.108717
12172,validation_extract,ML00002413_frag_1,ML00002413,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.108959
12173,validation_extract,ML00002413_frag_2,ML00002413,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.109180
12174,validation_extract,ML00002413_frag_3,ML00002413,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.109420
12175,validation_extract,ML00002413_frag_4,ML00002413,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:15.109672
12176,validation_extract,ML00002413_frag_5,ML00002413,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.109878
12177,validation_extract,ML00002413_frag_6,ML00002413,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.110079
12178,validation_extract,ML00002413_frag_7,ML00002413,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.110470
12179,validation_extract,ML00002413_frag_8,ML00002413,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.110678
12180,validation_extract,ML00002413_frag_9,ML00002413,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.110879
12181,validation_extract,ML00002413_frag_10,ML00002413,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.111081
12182,validation_extract,ML00002198_frag_0,ML00002198,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.177802
12183,validation_extract,ML00002198_frag_1,ML00002198,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.178030
12184,validation_extract,ML00002198_frag_2,ML00002198,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.178250
12185,validation_extract,ML00002198_frag_3,ML00002198,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.178488
12186,validation_extract,ML00002198_frag_4,ML00002198,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:15.178738
12187,validation_extract,ML00002198_frag_5,ML00002198,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.178945
12188,validation_extract,ML00002198_frag_6,ML00002198,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.179151
12189,validation_extract,ML00002198_frag_7,ML00002198,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.179542
12190,validation_extract,ML00002198_frag_8,ML00002198,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.179756
12191,validation_extract,ML00002198_frag_9,ML00002198,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.179961
12192,validation_extract,ML00002198_frag_10,ML00002198,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.180164
12193,validation_extract,ML00002198_frag_11,ML00002198,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:15.180364
12194,validation_extract,ML00007439_frag_0,ML00007439,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.235095
12195,validation_extract,ML00007439_frag_1,ML00007439,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.235271
12196,validation_extract,ML00010225_frag_0,ML00010225,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.259836
12197,validation_extract,ML00010225_frag_1,ML00010225,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.260022
12198,validation_extract,ML00010225_frag_2,ML00010225,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.260187
12199,validation_extract,ML00010225_frag_3,ML00010225,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.260357
12200,validation_extract,ML00010225_frag_4,ML00010225,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.260518
12201,validation_extract,ML00010225_frag_5,ML00010225,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.260677
12202,validation_extract,ML00010225_frag_6,ML00010225,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:15.260967
12203,validation_extract,ML00010225_frag_7,ML00010225,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.261132
12204,validation_extract,ML00010225_frag_8,ML00010225,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.261295
12205,validation_extract,ML00010225_frag_9,ML00010225,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.261452
12206,validation_extract,ML00010896_frag_0,ML00010896,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.311437
12207,validation_extract,ML00010896_frag_1,ML00010896,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.311643
12208,validation_extract,ML00010896_frag_2,ML00010896,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.311842
12209,validation_extract,ML00010896_frag_3,ML00010896,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.312023
12210,validation_extract,ML00010896_frag_4,ML00010896,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.312202
12211,validation_extract,ML00010896_frag_5,ML00010896,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.312380
12212,validation_extract,ML00010896_frag_6,ML00010896,,10,[10*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:56:15.312595
12213,validation_extract,ML00010896_frag_7,ML00010896,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.312930
12214,validation_extract,ML00010896_frag_8,ML00010896,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.313116
12215,validation_extract,ML00010896_frag_9,ML00010896,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.313294
12216,validation_extract,ML00010896_frag_10,ML00010896,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.313476
12217,validation_extract,ML00009618_frag_0,ML00009618,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.367761
12218,validation_extract,ML00009618_frag_1,ML00009618,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.367982
12219,validation_extract,ML00009618_frag_2,ML00009618,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.368183
12220,validation_extract,ML00009618_frag_3,ML00009618,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.368381
12221,validation_extract,ML00009618_frag_4,ML00009618,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.368576
12222,validation_extract,ML00009618_frag_5,ML00009618,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:15.368792
12223,validation_extract,ML00009618_frag_6,ML00009618,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.368987
12224,validation_extract,ML00009618_frag_7,ML00009618,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.369178
12225,validation_extract,ML00009618_frag_8,ML00009618,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.369382
12226,validation_extract,ML00009618_frag_9,ML00009618,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.369739
12227,validation_extract,ML00009618_frag_10,ML00009618,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.369937
12228,validation_extract,ML00009618_frag_11,ML00009618,,13,[13*]OC/C=C/c1cncnc1,*OC/C=C/c1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:15.370271
12229,validation_extract,ML00009618_frag_12,ML00009618,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.370468
12230,validation_extract,ML00009556_frag_0,ML00009556,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.433874
12231,validation_extract,ML00009556_frag_1,ML00009556,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.434092
12232,validation_extract,ML00009556_frag_2,ML00009556,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.434293
12233,validation_extract,ML00009556_frag_3,ML00009556,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.434486
12234,validation_extract,ML00009556_frag_4,ML00009556,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.434681
12235,validation_extract,ML00009556_frag_5,ML00009556,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.434871
12236,validation_extract,ML00009556_frag_6,ML00009556,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.435058
12237,validation_extract,ML00009556_frag_7,ML00009556,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.435247
12238,validation_extract,ML00009556_frag_8,ML00009556,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.435432
12239,validation_extract,ML00009556_frag_9,ML00009556,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.435786
12240,validation_extract,ML00009556_frag_10,ML00009556,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.435982
12241,validation_extract,ML00009556_frag_11,ML00009556,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:15.436320
12242,validation_extract,ML00009556_frag_12,ML00009556,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.436518
12243,validation_extract,ML00004226_frag_0,ML00004226,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.496700
12244,validation_extract,ML00004226_frag_1,ML00004226,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.496918
12245,validation_extract,ML00004226_frag_2,ML00004226,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.497122
12246,validation_extract,ML00004226_frag_3,ML00004226,,5,[5*]OC(=O)NCCNC(=O)c1ccccc1,*OC(=O)NCCNC(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:15.497501
12247,validation_extract,ML00004226_frag_4,ML00004226,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.497707
12248,validation_extract,ML00004226_frag_5,ML00004226,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.497905
12249,validation_extract,ML00004226_frag_6,ML00004226,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.498100
12250,validation_extract,ML00004226_frag_7,ML00004226,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.498295
12251,validation_extract,ML00004226_frag_8,ML00004226,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.498499
12252,validation_extract,ML00004226_frag_9,ML00004226,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.498848
12253,validation_extract,ML00004226_frag_10,ML00004226,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.499049
12254,validation_extract,ML00004226_frag_11,ML00004226,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.499243
12255,validation_extract,ML00004226_frag_12,ML00004226,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.499434
12256,validation_extract,ML00008912_frag_0,ML00008912,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.560302
12257,validation_extract,ML00008912_frag_1,ML00008912,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.560520
12258,validation_extract,ML00008912_frag_2,ML00008912,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.560730
12259,validation_extract,ML00008912_frag_3,ML00008912,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.560921
12260,validation_extract,ML00008912_frag_4,ML00008912,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.561101
12261,validation_extract,ML00008912_frag_5,ML00008912,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.561277
12262,validation_extract,ML00008912_frag_6,ML00008912,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.561467
12263,validation_extract,ML00008912_frag_7,ML00008912,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.561806
12264,validation_extract,ML00008912_frag_8,ML00008912,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.561991
12265,validation_extract,ML00008912_frag_9,ML00008912,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.562170
12266,validation_extract,ML00008912_frag_10,ML00008912,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.562347
12267,validation_extract,ML00006060_frag_0,ML00006060,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.617100
12268,validation_extract,ML00006060_frag_1,ML00006060,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.617344
12269,validation_extract,ML00006060_frag_2,ML00006060,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.617567
12270,validation_extract,ML00006060_frag_3,ML00006060,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.617786
12271,validation_extract,ML00006060_frag_4,ML00006060,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.618005
12272,validation_extract,ML00006060_frag_5,ML00006060,,7,[7*]=NOCCN(C)c1ccccc1,*=NOCCN(C)c1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:15.618382
12273,validation_extract,ML00006060_frag_6,ML00006060,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.618604
12274,validation_extract,ML00006060_frag_7,ML00006060,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.618826
12275,validation_extract,ML00006060_frag_8,ML00006060,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.619038
12276,validation_extract,ML00006060_frag_9,ML00006060,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.619411
12277,validation_extract,ML00006060_frag_10,ML00006060,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.619630
12278,validation_extract,ML00006060_frag_11,ML00006060,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:15.620017
12279,validation_extract,ML00006060_frag_12,ML00006060,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.620235
12280,validation_extract,ML00001234_frag_0,ML00001234,CHEMBL1256534,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.682808
12281,validation_extract,ML00001234_frag_1,ML00001234,CHEMBL1256534,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.683028
12282,validation_extract,ML00001234_frag_2,ML00001234,CHEMBL1256534,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.683233
12283,validation_extract,ML00001234_frag_3,ML00001234,CHEMBL1256534,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.683430
12284,validation_extract,ML00001234_frag_4,ML00001234,CHEMBL1256534,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.683626
12285,validation_extract,ML00001234_frag_5,ML00001234,CHEMBL1256534,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.683819
12286,validation_extract,ML00001234_frag_6,ML00001234,CHEMBL1256534,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.684012
12287,validation_extract,ML00001234_frag_7,ML00001234,CHEMBL1256534,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.684207
12288,validation_extract,ML00001234_frag_8,ML00001234,CHEMBL1256534,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:15.684394
12289,validation_extract,ML00001234_frag_9,ML00001234,CHEMBL1256534,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.684780
12290,validation_extract,ML00001234_frag_10,ML00001234,CHEMBL1256534,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.684983
12291,validation_extract,ML00001234_frag_11,ML00001234,CHEMBL1256534,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:15.685333
12292,validation_extract,ML00001234_frag_12,ML00001234,CHEMBL1256534,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.685533
12293,validation_extract,ML00002841_frag_0,ML00002841,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.746571
12294,validation_extract,ML00002841_frag_1,ML00002841,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.746816
12295,validation_extract,ML00002841_frag_2,ML00002841,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.747047
12296,validation_extract,ML00002841_frag_3,ML00002841,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.747271
12297,validation_extract,ML00002841_frag_4,ML00002841,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.747483
12298,validation_extract,ML00002841_frag_5,ML00002841,,10,[10*]OCC#Cc1cnc2c(F)cccc2c1,*OCC#Cc1cnc2c(F)cccc2c1,True,1,True,SINGLE,2026-03-19 06:56:15.747887
12299,validation_extract,ML00002841_frag_6,ML00002841,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.748299
12300,validation_extract,ML00002841_frag_7,ML00002841,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.748533
12301,validation_extract,ML00002841_frag_8,ML00002841,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.748752
12302,validation_extract,ML00002841_frag_9,ML00002841,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.748964
12303,validation_extract,ML00005397_frag_0,ML00005397,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.816198
12304,validation_extract,ML00005397_frag_1,ML00005397,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.816505
12305,validation_extract,ML00005397_frag_2,ML00005397,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.816817
12306,validation_extract,ML00005397_frag_3,ML00005397,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.817095
12307,validation_extract,ML00005397_frag_4,ML00005397,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.817366
12308,validation_extract,ML00005397_frag_5,ML00005397,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.817637
12309,validation_extract,ML00005397_frag_6,ML00005397,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.817943
12310,validation_extract,ML00005397_frag_7,ML00005397,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.818374
12311,validation_extract,ML00005397_frag_8,ML00005397,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.818648
12312,validation_extract,ML00005397_frag_9,ML00005397,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:15.819339
12313,validation_extract,ML00005397_frag_10,ML00005397,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.819624
12314,validation_extract,ML00002244_frag_0,ML00002244,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.876788
12315,validation_extract,ML00002244_frag_1,ML00002244,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.877026
12316,validation_extract,ML00002244_frag_2,ML00002244,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.877247
12317,validation_extract,ML00002244_frag_3,ML00002244,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.877449
12318,validation_extract,ML00002244_frag_4,ML00002244,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.877658
12319,validation_extract,ML00002244_frag_5,ML00002244,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.877861
12320,validation_extract,ML00002244_frag_6,ML00002244,,10,[10*]OC/C=C/c1cncc2ccccc12,*OC/C=C/c1cncc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:15.878274
12321,validation_extract,ML00002244_frag_7,ML00002244,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.878639
12322,validation_extract,ML00002244_frag_8,ML00002244,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.878848
12323,validation_extract,ML00002244_frag_9,ML00002244,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.879048
12324,validation_extract,ML00002244_frag_10,ML00002244,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.879251
12325,validation_extract,ML00009901_frag_0,ML00009901,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.933678
12326,validation_extract,ML00009901_frag_1,ML00009901,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.933886
12327,validation_extract,ML00009901_frag_2,ML00009901,,4,[4*]OC(=O)n1ccnc1,*OC(=O)n1ccnc1,True,1,True,SINGLE,2026-03-19 06:56:15.934186
12328,validation_extract,ML00009901_frag_3,ML00009901,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.934382
12329,validation_extract,ML00009901_frag_4,ML00009901,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.934572
12330,validation_extract,ML00009901_frag_5,ML00009901,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.934755
12331,validation_extract,ML00009901_frag_6,ML00009901,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.934936
12332,validation_extract,ML00009901_frag_7,ML00009901,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.935129
12333,validation_extract,ML00009901_frag_8,ML00009901,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:15.935501
12334,validation_extract,ML00009901_frag_9,ML00009901,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.935690
12335,validation_extract,ML00009901_frag_10,ML00009901,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.935875
12336,validation_extract,ML00009901_frag_11,ML00009901,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.936054
12337,validation_extract,ML00003165_frag_0,ML00003165,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:15.995085
12338,validation_extract,ML00003165_frag_1,ML00003165,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.995352
12339,validation_extract,ML00003165_frag_2,ML00003165,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.995589
12340,validation_extract,ML00003165_frag_3,ML00003165,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.995789
12341,validation_extract,ML00003165_frag_4,ML00003165,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.995982
12342,validation_extract,ML00003165_frag_5,ML00003165,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.996172
12343,validation_extract,ML00003165_frag_6,ML00003165,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:15.996391
12344,validation_extract,ML00003165_frag_7,ML00003165,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:15.996759
12345,validation_extract,ML00003165_frag_8,ML00003165,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.996977
12346,validation_extract,ML00003165_frag_9,ML00003165,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:15.997175
12347,validation_extract,ML00003165_frag_10,ML00003165,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:15.997381
12348,validation_extract,ML00003165_frag_11,ML00003165,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:15.997584
12349,validation_extract,ML00001821_frag_0,ML00001821,CHEMBL3966477,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.053959
12350,validation_extract,ML00001821_frag_1,ML00001821,CHEMBL3966477,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.054115
12351,validation_extract,ML00001821_frag_2,ML00001821,CHEMBL3966477,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.054261
12352,validation_extract,ML00009449_frag_0,ML00009449,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.089868
12353,validation_extract,ML00009449_frag_1,ML00009449,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.090077
12354,validation_extract,ML00009449_frag_2,ML00009449,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.090284
12355,validation_extract,ML00009449_frag_3,ML00009449,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.090479
12356,validation_extract,ML00009449_frag_4,ML00009449,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.090667
12357,validation_extract,ML00009449_frag_5,ML00009449,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.090856
12358,validation_extract,ML00009449_frag_6,ML00009449,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.091044
12359,validation_extract,ML00009449_frag_7,ML00009449,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.091230
12360,validation_extract,ML00009449_frag_8,ML00009449,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.091415
12361,validation_extract,ML00009449_frag_9,ML00009449,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.091768
12362,validation_extract,ML00009449_frag_10,ML00009449,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.091962
12363,validation_extract,ML00009449_frag_11,ML00009449,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:16.092296
12364,validation_extract,ML00007934_frag_0,ML00007934,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.149548
12365,validation_extract,ML00007934_frag_1,ML00007934,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.149724
12366,validation_extract,ML00001839_frag_0,ML00001839,CHEMBL552123,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.174298
12367,validation_extract,ML00001839_frag_1,ML00001839,CHEMBL552123,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.174488
12368,validation_extract,ML00001220_frag_0,ML00001220,CHEMBL1256535,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.200800
12369,validation_extract,ML00001220_frag_1,ML00001220,CHEMBL1256535,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.201017
12370,validation_extract,ML00001220_frag_2,ML00001220,CHEMBL1256535,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.201214
12371,validation_extract,ML00001220_frag_3,ML00001220,CHEMBL1256535,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.201409
12372,validation_extract,ML00001220_frag_4,ML00001220,CHEMBL1256535,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.201601
12373,validation_extract,ML00001220_frag_5,ML00001220,CHEMBL1256535,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.201793
12374,validation_extract,ML00001220_frag_6,ML00001220,CHEMBL1256535,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.201983
12375,validation_extract,ML00001220_frag_7,ML00001220,CHEMBL1256535,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.202175
12376,validation_extract,ML00001220_frag_8,ML00001220,CHEMBL1256535,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.202363
12377,validation_extract,ML00001220_frag_9,ML00001220,CHEMBL1256535,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.202751
12378,validation_extract,ML00001220_frag_10,ML00001220,CHEMBL1256535,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.202953
12379,validation_extract,ML00001220_frag_11,ML00001220,CHEMBL1256535,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:16.203294
12380,validation_extract,ML00001220_frag_12,ML00001220,CHEMBL1256535,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.203492
12381,validation_extract,ML00003566_frag_0,ML00003566,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.264116
12382,validation_extract,ML00003566_frag_1,ML00003566,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.264372
12383,validation_extract,ML00003566_frag_2,ML00003566,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.264611
12384,validation_extract,ML00003566_frag_3,ML00003566,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.264811
12385,validation_extract,ML00003566_frag_4,ML00003566,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.265008
12386,validation_extract,ML00003566_frag_5,ML00003566,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.265203
12387,validation_extract,ML00003566_frag_6,ML00003566,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:16.265410
12388,validation_extract,ML00003566_frag_7,ML00003566,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.265762
12389,validation_extract,ML00003566_frag_8,ML00003566,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.265963
12390,validation_extract,ML00003566_frag_9,ML00003566,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.266158
12391,validation_extract,ML00002421_frag_0,ML00002421,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.316849
12392,validation_extract,ML00002421_frag_1,ML00002421,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.317134
12393,validation_extract,ML00002421_frag_2,ML00002421,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.317342
12394,validation_extract,ML00002421_frag_3,ML00002421,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.317542
12395,validation_extract,ML00002421_frag_4,ML00002421,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.317736
12396,validation_extract,ML00002421_frag_5,ML00002421,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:16.317943
12397,validation_extract,ML00002421_frag_6,ML00002421,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.318299
12398,validation_extract,ML00002421_frag_7,ML00002421,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.318502
12399,validation_extract,ML00002421_frag_8,ML00002421,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.318699
12400,validation_extract,ML00002421_frag_9,ML00002421,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.318895
12401,validation_extract,ML00002233_frag_0,ML00002233,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.369174
12402,validation_extract,ML00002233_frag_1,ML00002233,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.369390
12403,validation_extract,ML00002233_frag_2,ML00002233,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.369593
12404,validation_extract,ML00002233_frag_3,ML00002233,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.369791
12405,validation_extract,ML00002233_frag_4,ML00002233,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.369984
12406,validation_extract,ML00002233_frag_5,ML00002233,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:56:16.370386
12407,validation_extract,ML00002233_frag_6,ML00002233,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.370589
12408,validation_extract,ML00002233_frag_7,ML00002233,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.370784
12409,validation_extract,ML00002233_frag_8,ML00002233,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:16.370988
12410,validation_extract,ML00002233_frag_9,ML00002233,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.371335
12411,validation_extract,ML00002233_frag_10,ML00002233,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.371535
12412,validation_extract,ML00002233_frag_11,ML00002233,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.371729
12413,validation_extract,ML00002233_frag_12,ML00002233,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.371920
12414,validation_extract,ML00006965_frag_0,ML00006965,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.431888
12415,validation_extract,ML00006965_frag_1,ML00006965,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.432058
12416,validation_extract,ML00006965_frag_2,ML00006965,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.432206
12417,validation_extract,ML00006965_frag_3,ML00006965,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.432354
12418,validation_extract,ML00006965_frag_4,ML00006965,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.432499
12419,validation_extract,ML00006965_frag_5,ML00006965,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.432647
12420,validation_extract,ML00006965_frag_6,ML00006965,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.432790
12421,validation_extract,ML00006965_frag_7,ML00006965,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.432932
12422,validation_extract,ML00006965_frag_8,ML00006965,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.433078
12423,validation_extract,ML00001956_frag_0,ML00001956,CHEMBL3577623,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.481841
12424,validation_extract,ML00001956_frag_1,ML00001956,CHEMBL3577623,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.482046
12425,validation_extract,ML00001956_frag_2,ML00001956,CHEMBL3577623,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.482229
12426,validation_extract,ML00001956_frag_3,ML00001956,CHEMBL3577623,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.482410
12427,validation_extract,ML00001956_frag_4,ML00001956,CHEMBL3577623,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.482588
12428,validation_extract,ML00001956_frag_5,ML00001956,CHEMBL3577623,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.482760
12429,validation_extract,ML00001956_frag_6,ML00001956,CHEMBL3577623,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.482935
12430,validation_extract,ML00001956_frag_7,ML00001956,CHEMBL3577623,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.483109
12431,validation_extract,ML00001956_frag_8,ML00001956,CHEMBL3577623,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.483280
12432,validation_extract,ML00001956_frag_9,ML00001956,CHEMBL3577623,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:56:16.483488
12433,validation_extract,ML00001956_frag_10,ML00001956,CHEMBL3577623,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.483662
12434,validation_extract,ML00001956_frag_11,ML00001956,CHEMBL3577623,13,[13*]OC(=O)NCCCNC(=N)NC(=O)NC,*OC(=O)NCCCNC(=N)NC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:16.483965
12435,validation_extract,ML00001956_frag_12,ML00001956,CHEMBL3577623,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.484143
12436,validation_extract,ML00001239_frag_0,ML00001239,CHEMBL1256544,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.551497
12437,validation_extract,ML00001239_frag_1,ML00001239,CHEMBL1256544,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.551708
12438,validation_extract,ML00001239_frag_2,ML00001239,CHEMBL1256544,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.551909
12439,validation_extract,ML00001239_frag_3,ML00001239,CHEMBL1256544,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.552102
12440,validation_extract,ML00001239_frag_4,ML00001239,CHEMBL1256544,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.552297
12441,validation_extract,ML00001239_frag_5,ML00001239,CHEMBL1256544,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.552485
12442,validation_extract,ML00001239_frag_6,ML00001239,CHEMBL1256544,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.552673
12443,validation_extract,ML00001239_frag_7,ML00001239,CHEMBL1256544,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.552861
12444,validation_extract,ML00001239_frag_8,ML00001239,CHEMBL1256544,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.553047
12445,validation_extract,ML00001239_frag_9,ML00001239,CHEMBL1256544,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCCO)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCCO)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.553423
12446,validation_extract,ML00001239_frag_10,ML00001239,CHEMBL1256544,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.553621
12447,validation_extract,ML00001239_frag_11,ML00001239,CHEMBL1256544,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:16.553956
12448,validation_extract,ML00001239_frag_12,ML00001239,CHEMBL1256544,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.554152
12449,validation_extract,ML00002186_frag_0,ML00002186,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.614475
12450,validation_extract,ML00002186_frag_1,ML00002186,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.614691
12451,validation_extract,ML00002186_frag_2,ML00002186,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.614892
12452,validation_extract,ML00002186_frag_3,ML00002186,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.615118
12453,validation_extract,ML00002186_frag_4,ML00002186,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:16.615355
12454,validation_extract,ML00002186_frag_5,ML00002186,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.615556
12455,validation_extract,ML00002186_frag_6,ML00002186,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.615749
12456,validation_extract,ML00002186_frag_7,ML00002186,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.616125
12457,validation_extract,ML00002186_frag_8,ML00002186,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.616344
12458,validation_extract,ML00002186_frag_9,ML00002186,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.616538
12459,validation_extract,ML00002186_frag_10,ML00002186,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.616729
12460,validation_extract,ML00007848_frag_0,ML00007848,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.668496
12461,validation_extract,ML00007848_frag_1,ML00007848,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.668658
12462,validation_extract,ML00010578_frag_0,ML00010578,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.693699
12463,validation_extract,ML00010578_frag_1,ML00010578,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.693907
12464,validation_extract,ML00010578_frag_2,ML00010578,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.694106
12465,validation_extract,ML00010578_frag_3,ML00010578,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.694288
12466,validation_extract,ML00010578_frag_4,ML00010578,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.694464
12467,validation_extract,ML00010578_frag_5,ML00010578,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.694640
12468,validation_extract,ML00010578_frag_6,ML00010578,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:16.694828
12469,validation_extract,ML00010578_frag_7,ML00010578,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.695158
12470,validation_extract,ML00010578_frag_8,ML00010578,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.695340
12471,validation_extract,ML00010578_frag_9,ML00010578,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.695516
12472,validation_extract,ML00010578_frag_10,ML00010578,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.695686
12473,validation_extract,ML00008511_frag_0,ML00008511,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.755609
12474,validation_extract,ML00008511_frag_1,ML00008511,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.755777
12475,validation_extract,ML00008511_frag_2,ML00008511,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.755929
12476,validation_extract,ML00006113_frag_0,ML00006113,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.797817
12477,validation_extract,ML00006113_frag_1,ML00006113,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.798053
12478,validation_extract,ML00006113_frag_2,ML00006113,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.798270
12479,validation_extract,ML00006113_frag_3,ML00006113,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.798482
12480,validation_extract,ML00006113_frag_4,ML00006113,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.798690
12481,validation_extract,ML00006113_frag_5,ML00006113,,7,[7*]=NOCCNCCCNCc1ccc(Oc2ccccc2)cc1,*=NOCCNCCCNCc1ccc(Oc2ccccc2)cc1,True,1,True,DOUBLE,2026-03-19 06:56:16.799179
12482,validation_extract,ML00006113_frag_6,ML00006113,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.799398
12483,validation_extract,ML00006113_frag_7,ML00006113,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.799610
12484,validation_extract,ML00006113_frag_8,ML00006113,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:16.799830
12485,validation_extract,ML00006113_frag_9,ML00006113,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.800188
12486,validation_extract,ML00006113_frag_10,ML00006113,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.800404
12487,validation_extract,ML00006113_frag_11,ML00006113,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.800615
12488,validation_extract,ML00006113_frag_12,ML00006113,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.800826
12489,validation_extract,ML00007746_frag_0,ML00007746,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.867428
12490,validation_extract,ML00007746_frag_1,ML00007746,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.867598
12491,validation_extract,ML00007746_frag_2,ML00007746,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.867752
12492,validation_extract,ML00007746_frag_3,ML00007746,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.867900
12493,validation_extract,ML00000452_frag_0,ML00000452,CHEMBL1492454,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.899799
12494,validation_extract,ML00000452_frag_1,ML00000452,CHEMBL1492454,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.900028
12495,validation_extract,ML00000452_frag_2,ML00000452,CHEMBL1492454,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.900242
12496,validation_extract,ML00000452_frag_3,ML00000452,CHEMBL1492454,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.900451
12497,validation_extract,ML00000452_frag_4,ML00000452,CHEMBL1492454,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.900656
12498,validation_extract,ML00000452_frag_5,ML00000452,CHEMBL1492454,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.900862
12499,validation_extract,ML00000452_frag_6,ML00000452,CHEMBL1492454,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.901063
12500,validation_extract,ML00000452_frag_7,ML00000452,CHEMBL1492454,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.901266
12501,validation_extract,ML00000452_frag_8,ML00000452,CHEMBL1492454,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.901467
12502,validation_extract,ML00000452_frag_9,ML00000452,CHEMBL1492454,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1OC(=O)CCC(=O)OCC,*OC1OC(C)CC(N(C)C)[C@H]1OC(=O)CCC(=O)OCC,True,1,True,SINGLE,2026-03-19 06:56:16.901909
12503,validation_extract,ML00000452_frag_10,ML00000452,CHEMBL1492454,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.902125
12504,validation_extract,ML00000452_frag_11,ML00000452,CHEMBL1492454,13,[13*]O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,*O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:16.902476
12505,validation_extract,ML00000452_frag_12,ML00000452,CHEMBL1492454,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.902685
12506,validation_extract,ML00007740_frag_0,ML00007740,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.966603
12507,validation_extract,ML00007740_frag_1,ML00007740,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.966782
12508,validation_extract,ML00007740_frag_2,ML00007740,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:16.966945
12509,validation_extract,ML00000051_frag_0,ML00000051,CHEMBL1237072,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:16.996220
12510,validation_extract,ML00000051_frag_1,ML00000051,CHEMBL1237072,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.996448
12511,validation_extract,ML00000051_frag_2,ML00000051,CHEMBL1237072,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.996661
12512,validation_extract,ML00000051_frag_3,ML00000051,CHEMBL1237072,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.996893
12513,validation_extract,ML00000051_frag_4,ML00000051,CHEMBL1237072,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.997121
12514,validation_extract,ML00000051_frag_5,ML00000051,CHEMBL1237072,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.997324
12515,validation_extract,ML00000051_frag_6,ML00000051,CHEMBL1237072,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:16.997525
12516,validation_extract,ML00000051_frag_7,ML00000051,CHEMBL1237072,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:16.997888
12517,validation_extract,ML00000051_frag_8,ML00000051,CHEMBL1237072,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.998098
12518,validation_extract,ML00000051_frag_9,ML00000051,CHEMBL1237072,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:16.998446
12519,validation_extract,ML00000051_frag_10,ML00000051,CHEMBL1237072,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:16.998657
12520,validation_extract,ML00005624_frag_0,ML00005624,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.061234
12521,validation_extract,ML00005624_frag_1,ML00005624,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:17.061478
12522,validation_extract,ML00005624_frag_2,ML00005624,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.061794
12523,validation_extract,ML00005624_frag_3,ML00005624,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.062013
12524,validation_extract,ML00005624_frag_4,ML00005624,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.062223
12525,validation_extract,ML00005624_frag_5,ML00005624,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.062433
12526,validation_extract,ML00005624_frag_6,ML00005624,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.062652
12527,validation_extract,ML00005624_frag_7,ML00005624,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.063030
12528,validation_extract,ML00005624_frag_8,ML00005624,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.063245
12529,validation_extract,ML00005624_frag_9,ML00005624,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.063453
12530,validation_extract,ML00005624_frag_10,ML00005624,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.063661
12531,validation_extract,ML00006633_frag_0,ML00006633,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:17.117070
12532,validation_extract,ML00009469_frag_0,ML00009469,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.140216
12533,validation_extract,ML00009469_frag_1,ML00009469,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.140421
12534,validation_extract,ML00009469_frag_2,ML00009469,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.140610
12535,validation_extract,ML00009469_frag_3,ML00009469,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.140797
12536,validation_extract,ML00009469_frag_4,ML00009469,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.140979
12537,validation_extract,ML00009469_frag_5,ML00009469,,7,[7*]=NOCCN1CCCC1,*=NOCCN1CCCC1,True,1,True,DOUBLE,2026-03-19 06:56:17.141274
12538,validation_extract,ML00009469_frag_6,ML00009469,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.141464
12539,validation_extract,ML00009469_frag_7,ML00009469,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.141648
12540,validation_extract,ML00009469_frag_8,ML00009469,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.141841
12541,validation_extract,ML00009469_frag_9,ML00009469,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.142186
12542,validation_extract,ML00009469_frag_10,ML00009469,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.142373
12543,validation_extract,ML00009469_frag_11,ML00009469,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.142557
12544,validation_extract,ML00009469_frag_12,ML00009469,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.142739
12545,validation_extract,ML00006630_frag_0,ML00006630,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:17.202536
12546,validation_extract,ML00003150_frag_0,ML00003150,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.240426
12547,validation_extract,ML00003150_frag_1,ML00003150,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.240696
12548,validation_extract,ML00003150_frag_2,ML00003150,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.240951
12549,validation_extract,ML00003150_frag_3,ML00003150,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.241159
12550,validation_extract,ML00003150_frag_4,ML00003150,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.241363
12551,validation_extract,ML00003150_frag_5,ML00003150,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.241564
12552,validation_extract,ML00003150_frag_6,ML00003150,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.241775
12553,validation_extract,ML00003150_frag_7,ML00003150,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.242134
12554,validation_extract,ML00003150_frag_8,ML00003150,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.242342
12555,validation_extract,ML00003150_frag_9,ML00003150,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.242545
12556,validation_extract,ML00003150_frag_10,ML00003150,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.242744
12557,validation_extract,ML00003661_frag_0,ML00003661,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.297386
12558,validation_extract,ML00003661_frag_1,ML00003661,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.297635
12559,validation_extract,ML00003661_frag_2,ML00003661,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.297873
12560,validation_extract,ML00003661_frag_3,ML00003661,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.298073
12561,validation_extract,ML00003661_frag_4,ML00003661,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.298269
12562,validation_extract,ML00003661_frag_5,ML00003661,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.298462
12563,validation_extract,ML00003661_frag_6,ML00003661,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.298664
12564,validation_extract,ML00003661_frag_7,ML00003661,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.299019
12565,validation_extract,ML00003661_frag_8,ML00003661,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.299219
12566,validation_extract,ML00003661_frag_9,ML00003661,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.299411
12567,validation_extract,ML00001042_frag_0,ML00001042,CHEMBL3334714,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.349153
12568,validation_extract,ML00001042_frag_1,ML00001042,CHEMBL3334714,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.349313
12569,validation_extract,ML00001042_frag_2,ML00001042,CHEMBL3334714,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.349466
12570,validation_extract,ML00007834_frag_0,ML00007834,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.376442
12571,validation_extract,ML00007834_frag_1,ML00007834,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.376596
12572,validation_extract,ML00007834_frag_2,ML00007834,,8,[8*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:17.376758
12573,validation_extract,ML00007834_frag_3,ML00007834,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.376898
12574,validation_extract,ML00007834_frag_4,ML00007834,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.377039
12575,validation_extract,ML00007834_frag_5,ML00007834,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.377174
12576,validation_extract,ML00003153_frag_0,ML00003153,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.414315
12577,validation_extract,ML00003153_frag_1,ML00003153,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.414574
12578,validation_extract,ML00003153_frag_2,ML00003153,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.414817
12579,validation_extract,ML00003153_frag_3,ML00003153,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.415021
12580,validation_extract,ML00003153_frag_4,ML00003153,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.415215
12581,validation_extract,ML00003153_frag_5,ML00003153,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.415410
12582,validation_extract,ML00003153_frag_6,ML00003153,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.415617
12583,validation_extract,ML00003153_frag_7,ML00003153,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.415967
12584,validation_extract,ML00003153_frag_8,ML00003153,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.416177
12585,validation_extract,ML00003153_frag_9,ML00003153,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.416371
12586,validation_extract,ML00005730_frag_0,ML00005730,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.473937
12587,validation_extract,ML00005730_frag_1,ML00005730,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.474208
12588,validation_extract,ML00005730_frag_2,ML00005730,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.474463
12589,validation_extract,ML00005730_frag_3,ML00005730,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.474676
12590,validation_extract,ML00005730_frag_4,ML00005730,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.474883
12591,validation_extract,ML00005730_frag_5,ML00005730,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.475089
12592,validation_extract,ML00005730_frag_6,ML00005730,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.475302
12593,validation_extract,ML00005730_frag_7,ML00005730,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.475663
12594,validation_extract,ML00005730_frag_8,ML00005730,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.475876
12595,validation_extract,ML00005730_frag_9,ML00005730,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.476077
12596,validation_extract,ML00005730_frag_10,ML00005730,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.476282
12597,validation_extract,ML00008477_frag_0,ML00008477,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.529071
12598,validation_extract,ML00008477_frag_1,ML00008477,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.529245
12599,validation_extract,ML00008477_frag_2,ML00008477,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.529417
12600,validation_extract,ML00008477_frag_3,ML00008477,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.529572
12601,validation_extract,ML00005942_frag_0,ML00005942,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.562080
12602,validation_extract,ML00005942_frag_1,ML00005942,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:17.562329
12603,validation_extract,ML00005942_frag_2,ML00005942,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.562639
12604,validation_extract,ML00005942_frag_3,ML00005942,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.562859
12605,validation_extract,ML00005942_frag_4,ML00005942,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.563071
12606,validation_extract,ML00005942_frag_5,ML00005942,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.563287
12607,validation_extract,ML00005942_frag_6,ML00005942,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.563507
12608,validation_extract,ML00005942_frag_7,ML00005942,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.563885
12609,validation_extract,ML00005942_frag_8,ML00005942,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.564101
12610,validation_extract,ML00005942_frag_9,ML00005942,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.564311
12611,validation_extract,ML00005942_frag_10,ML00005942,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.564519
12612,validation_extract,ML00008710_frag_0,ML00008710,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.617570
12613,validation_extract,ML00008710_frag_1,ML00008710,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.617741
12614,validation_extract,ML00008710_frag_2,ML00008710,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.617897
12615,validation_extract,ML00008710_frag_3,ML00008710,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.618046
12616,validation_extract,ML00007038_frag_0,ML00007038,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.649373
12617,validation_extract,ML00007038_frag_1,ML00007038,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.649539
12618,validation_extract,ML00007038_frag_2,ML00007038,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:17.649694
12619,validation_extract,ML00007038_frag_3,ML00007038,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.649845
12620,validation_extract,ML00007038_frag_4,ML00007038,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.650006
12621,validation_extract,ML00007038_frag_5,ML00007038,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.650156
12622,validation_extract,ML00007038_frag_6,ML00007038,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:17.650309
12623,validation_extract,ML00007038_frag_7,ML00007038,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.650454
12624,validation_extract,ML00007038_frag_8,ML00007038,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.650599
12625,validation_extract,ML00006049_frag_0,ML00006049,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.699974
12626,validation_extract,ML00006049_frag_1,ML00006049,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.700221
12627,validation_extract,ML00006049_frag_2,ML00006049,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.700455
12628,validation_extract,ML00006049_frag_3,ML00006049,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.700682
12629,validation_extract,ML00006049_frag_4,ML00006049,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:17.700907
12630,validation_extract,ML00006049_frag_5,ML00006049,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.701135
12631,validation_extract,ML00006049_frag_6,ML00006049,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.701361
12632,validation_extract,ML00006049_frag_7,ML00006049,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.701585
12633,validation_extract,ML00006049_frag_8,ML00006049,,10,[10*]O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:17.701980
12634,validation_extract,ML00006049_frag_9,ML00006049,,11,[11*]O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.702360
12635,validation_extract,ML00006049_frag_10,ML00006049,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.702598
12636,validation_extract,ML00006049_frag_11,ML00006049,,13,[13*]O[C@@H]1C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:17.703027
12637,validation_extract,ML00006049_frag_12,ML00006049,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.703261
12638,validation_extract,ML00009281_frag_0,ML00009281,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.765699
12639,validation_extract,ML00009281_frag_1,ML00009281,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.765924
12640,validation_extract,ML00009281_frag_2,ML00009281,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.766157
12641,validation_extract,ML00009281_frag_3,ML00009281,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.766336
12642,validation_extract,ML00009281_frag_4,ML00009281,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.766544
12643,validation_extract,ML00009281_frag_5,ML00009281,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.766725
12644,validation_extract,ML00009281_frag_6,ML00009281,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:17.767061
12645,validation_extract,ML00009281_frag_7,ML00009281,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.767240
12646,validation_extract,ML00009281_frag_8,ML00009281,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.767425
12647,validation_extract,ML00009281_frag_9,ML00009281,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.767613
12648,validation_extract,ML00002149_frag_0,ML00002149,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.819939
12649,validation_extract,ML00002149_frag_1,ML00002149,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.820175
12650,validation_extract,ML00002149_frag_2,ML00002149,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.820393
12651,validation_extract,ML00002149_frag_3,ML00002149,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.820597
12652,validation_extract,ML00002149_frag_4,ML00002149,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.820795
12653,validation_extract,ML00002149_frag_5,ML00002149,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.820995
12654,validation_extract,ML00002149_frag_6,ML00002149,,10,[10*]OC(=O)NCc1cnc2ccccc2c1,*OC(=O)NCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:17.821393
12655,validation_extract,ML00002149_frag_7,ML00002149,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.821760
12656,validation_extract,ML00002149_frag_8,ML00002149,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.821974
12657,validation_extract,ML00002149_frag_9,ML00002149,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.822178
12658,validation_extract,ML00002149_frag_10,ML00002149,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.822381
12659,validation_extract,ML00000404_frag_0,ML00000404,CHEMBL85612,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.880545
12660,validation_extract,ML00000404_frag_1,ML00000404,CHEMBL85612,11,[11*]=NOCC(=O)Nc1ccc(N(CC)CC)cc1,*=NOCC(=O)Nc1ccc(N(CC)CC)cc1,True,1,True,DOUBLE,2026-03-19 06:56:17.880954
12661,validation_extract,ML00010583_frag_0,ML00010583,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.906988
12662,validation_extract,ML00010583_frag_1,ML00010583,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.907203
12663,validation_extract,ML00010583_frag_2,ML00010583,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.907402
12664,validation_extract,ML00010583_frag_3,ML00010583,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.907587
12665,validation_extract,ML00010583_frag_4,ML00010583,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.907769
12666,validation_extract,ML00010583_frag_5,ML00010583,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.907950
12667,validation_extract,ML00010583_frag_6,ML00010583,,10,[10*]OC(=O)NN,*OC(=O)NN,True,1,True,SINGLE,2026-03-19 06:56:17.908174
12668,validation_extract,ML00010583_frag_7,ML00010583,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.908514
12669,validation_extract,ML00010583_frag_8,ML00010583,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.908700
12670,validation_extract,ML00010583_frag_9,ML00010583,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.908881
12671,validation_extract,ML00010583_frag_10,ML00010583,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.909058
12672,validation_extract,ML00003577_frag_0,ML00003577,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:17.963023
12673,validation_extract,ML00003577_frag_1,ML00003577,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.963260
12674,validation_extract,ML00003577_frag_2,ML00003577,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.963480
12675,validation_extract,ML00003577_frag_3,ML00003577,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:17.963675
12676,validation_extract,ML00003577_frag_4,ML00003577,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.963863
12677,validation_extract,ML00003577_frag_5,ML00003577,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.964050
12678,validation_extract,ML00003577_frag_6,ML00003577,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:17.964247
12679,validation_extract,ML00003577_frag_7,ML00003577,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:17.964596
12680,validation_extract,ML00003577_frag_8,ML00003577,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.964792
12681,validation_extract,ML00003577_frag_9,ML00003577,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:17.964985
12682,validation_extract,ML00003174_frag_0,ML00003174,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.015688
12683,validation_extract,ML00003174_frag_1,ML00003174,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.015929
12684,validation_extract,ML00003174_frag_2,ML00003174,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.016162
12685,validation_extract,ML00003174_frag_3,ML00003174,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:18.016399
12686,validation_extract,ML00003174_frag_4,ML00003174,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.016614
12687,validation_extract,ML00003174_frag_5,ML00003174,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.016825
12688,validation_extract,ML00003174_frag_6,ML00003174,,10,[10*]OC(=O)NC/C=C/c1ccc2ncccc2c1,*OC(=O)NC/C=C/c1ccc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:56:18.017257
12689,validation_extract,ML00003174_frag_7,ML00003174,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.017623
12690,validation_extract,ML00003174_frag_8,ML00003174,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.017842
12691,validation_extract,ML00003174_frag_9,ML00003174,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.018053
12692,validation_extract,ML00003174_frag_10,ML00003174,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.018260
12693,validation_extract,ML00003174_frag_11,ML00003174,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:18.018463
12694,validation_extract,ML00008509_frag_0,ML00008509,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.073980
12695,validation_extract,ML00008509_frag_1,ML00008509,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.074149
12696,validation_extract,ML00007724_frag_0,ML00007724,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.098095
12697,validation_extract,ML00007724_frag_1,ML00007724,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.098280
12698,validation_extract,ML00009497_frag_0,ML00009497,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.122680
12699,validation_extract,ML00009497_frag_1,ML00009497,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.122892
12700,validation_extract,ML00001827_frag_0,ML00001827,CHEMBL3980956,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.146897
12701,validation_extract,ML00001827_frag_1,ML00001827,CHEMBL3980956,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.147068
12702,validation_extract,ML00001827_frag_2,ML00001827,CHEMBL3980956,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.147218
12703,validation_extract,ML00003260_frag_0,ML00003260,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.175489
12704,validation_extract,ML00003260_frag_1,ML00003260,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.175786
12705,validation_extract,ML00003260_frag_2,ML00003260,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.175999
12706,validation_extract,ML00003260_frag_3,ML00003260,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.176207
12707,validation_extract,ML00003260_frag_4,ML00003260,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.176556
12708,validation_extract,ML00003260_frag_5,ML00003260,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.176759
12709,validation_extract,ML00003260_frag_6,ML00003260,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.176953
12710,validation_extract,ML00006730_frag_0,ML00006730,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.224390
12711,validation_extract,ML00006730_frag_1,ML00006730,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.224569
12712,validation_extract,ML00002805_frag_0,ML00002805,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.250281
12713,validation_extract,ML00002805_frag_1,ML00002805,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:18.250644
12714,validation_extract,ML00002805_frag_2,ML00002805,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.250860
12715,validation_extract,ML00002805_frag_3,ML00002805,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.251062
12716,validation_extract,ML00006562_frag_0,ML00006562,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.284241
12717,validation_extract,ML00006562_frag_1,ML00006562,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.284477
12718,validation_extract,ML00006562_frag_2,ML00006562,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.284702
12719,validation_extract,ML00006562_frag_3,ML00006562,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.284918
12720,validation_extract,ML00006562_frag_4,ML00006562,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.285129
12721,validation_extract,ML00006562_frag_5,ML00006562,,7,[7*]=NOCCCCc1ccccc1,*=NOCCCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:18.285500
12722,validation_extract,ML00006562_frag_6,ML00006562,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.285719
12723,validation_extract,ML00006562_frag_7,ML00006562,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.285936
12724,validation_extract,ML00006562_frag_8,ML00006562,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.286151
12725,validation_extract,ML00006562_frag_9,ML00006562,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.286518
12726,validation_extract,ML00006562_frag_10,ML00006562,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.286738
12727,validation_extract,ML00006562_frag_11,ML00006562,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:18.287093
12728,validation_extract,ML00006562_frag_12,ML00006562,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.287309
12729,validation_extract,ML00002760_frag_0,ML00002760,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.348163
12730,validation_extract,ML00002760_frag_1,ML00002760,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.348477
12731,validation_extract,ML00002760_frag_2,ML00002760,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.348696
12732,validation_extract,ML00002760_frag_3,ML00002760,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.348903
12733,validation_extract,ML00002760_frag_4,ML00002760,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.349117
12734,validation_extract,ML00002760_frag_5,ML00002760,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.349333
12735,validation_extract,ML00002760_frag_6,ML00002760,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.349694
12736,validation_extract,ML00002760_frag_7,ML00002760,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.349905
12737,validation_extract,ML00002760_frag_8,ML00002760,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.350111
12738,validation_extract,ML00002760_frag_9,ML00002760,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.350316
12739,validation_extract,ML00008756_frag_0,ML00008756,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.399492
12740,validation_extract,ML00008756_frag_1,ML00008756,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.399648
12741,validation_extract,ML00008756_frag_2,ML00008756,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.399795
12742,validation_extract,ML00008756_frag_3,ML00008756,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.399953
12743,validation_extract,ML00008756_frag_4,ML00008756,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.400095
12744,validation_extract,ML00008756_frag_5,ML00008756,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.400229
12745,validation_extract,ML00004277_frag_0,ML00004277,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.438138
12746,validation_extract,ML00004277_frag_1,ML00004277,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.438349
12747,validation_extract,ML00004277_frag_2,ML00004277,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.438544
12748,validation_extract,ML00004277_frag_3,ML00004277,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.438735
12749,validation_extract,ML00004277_frag_4,ML00004277,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.438925
12750,validation_extract,ML00004277_frag_5,ML00004277,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.439117
12751,validation_extract,ML00004277_frag_6,ML00004277,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.439305
12752,validation_extract,ML00004277_frag_7,ML00004277,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.439493
12753,validation_extract,ML00004277_frag_8,ML00004277,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.439696
12754,validation_extract,ML00004277_frag_9,ML00004277,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.440090
12755,validation_extract,ML00004277_frag_10,ML00004277,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.440285
12756,validation_extract,ML00004277_frag_11,ML00004277,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:18.440605
12757,validation_extract,ML00004277_frag_12,ML00004277,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.440799
12758,validation_extract,ML00001650_frag_0,ML00001650,CHEMBL572997,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.501619
12759,validation_extract,ML00001650_frag_1,ML00001650,CHEMBL572997,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.501850
12760,validation_extract,ML00001650_frag_2,ML00001650,CHEMBL572997,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.502063
12761,validation_extract,ML00001650_frag_3,ML00001650,CHEMBL572997,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.502271
12762,validation_extract,ML00001650_frag_4,ML00001650,CHEMBL572997,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.502478
12763,validation_extract,ML00001650_frag_5,ML00001650,CHEMBL572997,7,[7*]OCC(=O)Nc1cnccn1,*OCC(=O)Nc1cnccn1,True,1,True,SINGLE,2026-03-19 06:56:18.502830
12764,validation_extract,ML00001650_frag_6,ML00001650,CHEMBL572997,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.503046
12765,validation_extract,ML00001650_frag_7,ML00001650,CHEMBL572997,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.503263
12766,validation_extract,ML00001650_frag_8,ML00001650,CHEMBL572997,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.503468
12767,validation_extract,ML00001650_frag_9,ML00001650,CHEMBL572997,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.503855
12768,validation_extract,ML00001650_frag_10,ML00001650,CHEMBL572997,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.504069
12769,validation_extract,ML00001650_frag_11,ML00001650,CHEMBL572997,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:18.504420
12770,validation_extract,ML00001650_frag_12,ML00001650,CHEMBL572997,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.504632
12771,validation_extract,ML00001241_frag_0,ML00001241,CHEMBL1778154,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.566121
12772,validation_extract,ML00001241_frag_1,ML00001241,CHEMBL1778154,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.566341
12773,validation_extract,ML00001241_frag_2,ML00001241,CHEMBL1778154,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.566544
12774,validation_extract,ML00001241_frag_3,ML00001241,CHEMBL1778154,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.566743
12775,validation_extract,ML00001241_frag_4,ML00001241,CHEMBL1778154,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.566932
12776,validation_extract,ML00001241_frag_5,ML00001241,CHEMBL1778154,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.567138
12777,validation_extract,ML00001241_frag_6,ML00001241,CHEMBL1778154,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.567333
12778,validation_extract,ML00001241_frag_7,ML00001241,CHEMBL1778154,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.567521
12779,validation_extract,ML00001241_frag_8,ML00001241,CHEMBL1778154,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.567707
12780,validation_extract,ML00001241_frag_9,ML00001241,CHEMBL1778154,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.568086
12781,validation_extract,ML00001241_frag_10,ML00001241,CHEMBL1778154,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.568287
12782,validation_extract,ML00001241_frag_11,ML00001241,CHEMBL1778154,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:18.568623
12783,validation_extract,ML00001241_frag_12,ML00001241,CHEMBL1778154,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.568820
12784,validation_extract,ML00004890_frag_0,ML00004890,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.628048
12785,validation_extract,ML00004890_frag_1,ML00004890,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.628291
12786,validation_extract,ML00004890_frag_2,ML00004890,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.628514
12787,validation_extract,ML00004890_frag_3,ML00004890,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.628733
12788,validation_extract,ML00004890_frag_4,ML00004890,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.628951
12789,validation_extract,ML00004890_frag_5,ML00004890,,7,[7*]=NOCCNCCCOCCOCCCNc1ccc(Oc2ccccc2)cc1,*=NOCCNCCCOCCOCCCNc1ccc(Oc2ccccc2)cc1,True,1,True,DOUBLE,2026-03-19 06:56:18.629504
12790,validation_extract,ML00004890_frag_6,ML00004890,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.629734
12791,validation_extract,ML00004890_frag_7,ML00004890,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.629958
12792,validation_extract,ML00004890_frag_8,ML00004890,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.630196
12793,validation_extract,ML00004890_frag_9,ML00004890,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.630567
12794,validation_extract,ML00004890_frag_10,ML00004890,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.630791
12795,validation_extract,ML00004890_frag_11,ML00004890,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.631008
12796,validation_extract,ML00004890_frag_12,ML00004890,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.631228
12797,validation_extract,ML00010575_frag_0,ML00010575,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.691197
12798,validation_extract,ML00010575_frag_1,ML00010575,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.691407
12799,validation_extract,ML00010575_frag_2,ML00010575,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.691601
12800,validation_extract,ML00010575_frag_3,ML00010575,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.691778
12801,validation_extract,ML00010575_frag_4,ML00010575,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.691951
12802,validation_extract,ML00010575_frag_5,ML00010575,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.692124
12803,validation_extract,ML00010575_frag_6,ML00010575,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:18.692307
12804,validation_extract,ML00010575_frag_7,ML00010575,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.692640
12805,validation_extract,ML00010575_frag_8,ML00010575,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.692816
12806,validation_extract,ML00010575_frag_9,ML00010575,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.692988
12807,validation_extract,ML00010825_frag_0,ML00010825,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.754457
12808,validation_extract,ML00010825_frag_1,ML00010825,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.754655
12809,validation_extract,ML00003152_frag_0,ML00003152,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.788890
12810,validation_extract,ML00003152_frag_1,ML00003152,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.789120
12811,validation_extract,ML00003152_frag_2,ML00003152,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.789333
12812,validation_extract,ML00003152_frag_3,ML00003152,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.789580
12813,validation_extract,ML00003152_frag_4,ML00003152,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:18.789832
12814,validation_extract,ML00003152_frag_5,ML00003152,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.790050
12815,validation_extract,ML00003152_frag_6,ML00003152,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.790259
12816,validation_extract,ML00003152_frag_7,ML00003152,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.790657
12817,validation_extract,ML00003152_frag_8,ML00003152,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.790869
12818,validation_extract,ML00003152_frag_9,ML00003152,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.791076
12819,validation_extract,ML00003152_frag_10,ML00003152,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.791279
12820,validation_extract,ML00009746_frag_0,ML00009746,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.859096
12821,validation_extract,ML00009746_frag_1,ML00009746,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.859307
12822,validation_extract,ML00009746_frag_2,ML00009746,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.859500
12823,validation_extract,ML00009746_frag_3,ML00009746,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.859693
12824,validation_extract,ML00009746_frag_4,ML00009746,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.859875
12825,validation_extract,ML00009746_frag_5,ML00009746,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.860059
12826,validation_extract,ML00009746_frag_6,ML00009746,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.860241
12827,validation_extract,ML00009746_frag_7,ML00009746,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.860422
12828,validation_extract,ML00009746_frag_8,ML00009746,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.860604
12829,validation_extract,ML00009746_frag_9,ML00009746,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](NCCNCCNCc2nccs2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](NCCNCCNCc2nccs2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.861081
12830,validation_extract,ML00009746_frag_10,ML00009746,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.861278
12831,validation_extract,ML00009746_frag_11,ML00009746,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.861462
12832,validation_extract,ML00009746_frag_12,ML00009746,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.861652
12833,validation_extract,ML00006783_frag_0,ML00006783,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.919416
12834,validation_extract,ML00006783_frag_1,ML00006783,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:18.919588
12835,validation_extract,ML00001210_frag_0,ML00001210,CHEMBL1778054,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:18.946607
12836,validation_extract,ML00001210_frag_1,ML00001210,CHEMBL1778054,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.946827
12837,validation_extract,ML00001210_frag_2,ML00001210,CHEMBL1778054,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.947030
12838,validation_extract,ML00001210_frag_3,ML00001210,CHEMBL1778054,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.947230
12839,validation_extract,ML00001210_frag_4,ML00001210,CHEMBL1778054,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.947426
12840,validation_extract,ML00001210_frag_5,ML00001210,CHEMBL1778054,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.947620
12841,validation_extract,ML00001210_frag_6,ML00001210,CHEMBL1778054,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.947815
12842,validation_extract,ML00001210_frag_7,ML00001210,CHEMBL1778054,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.948010
12843,validation_extract,ML00001210_frag_8,ML00001210,CHEMBL1778054,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:18.948203
12844,validation_extract,ML00001210_frag_9,ML00001210,CHEMBL1778054,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:18.948609
12845,validation_extract,ML00001210_frag_10,ML00001210,CHEMBL1778054,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.948810
12846,validation_extract,ML00001210_frag_11,ML00001210,CHEMBL1778054,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:18.949156
12847,validation_extract,ML00001210_frag_12,ML00001210,CHEMBL1778054,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:18.949357
12848,validation_extract,ML00006070_frag_0,ML00006070,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.011170
12849,validation_extract,ML00006070_frag_1,ML00006070,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.011476
12850,validation_extract,ML00006070_frag_2,ML00006070,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.011762
12851,validation_extract,ML00006070_frag_3,ML00006070,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.011993
12852,validation_extract,ML00006070_frag_4,ML00006070,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.012222
12853,validation_extract,ML00006070_frag_5,ML00006070,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.012445
12854,validation_extract,ML00006070_frag_6,ML00006070,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.012683
12855,validation_extract,ML00006070_frag_7,ML00006070,,11,[11*]O[C@@H]1O[C@H](COCc2ccccc2)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](COCc2ccccc2)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.013189
12856,validation_extract,ML00006070_frag_8,ML00006070,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.013427
12857,validation_extract,ML00006070_frag_9,ML00006070,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.013656
12858,validation_extract,ML00006070_frag_10,ML00006070,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.013881
12859,validation_extract,ML00006957_frag_0,ML00006957,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.068264
12860,validation_extract,ML00006957_frag_1,ML00006957,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.068436
12861,validation_extract,ML00006957_frag_2,ML00006957,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.068591
12862,validation_extract,ML00006957_frag_3,ML00006957,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.068745
12863,validation_extract,ML00006957_frag_4,ML00006957,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.068894
12864,validation_extract,ML00006957_frag_5,ML00006957,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.069041
12865,validation_extract,ML00006957_frag_6,ML00006957,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.069186
12866,validation_extract,ML00006957_frag_7,ML00006957,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.069328
12867,validation_extract,ML00006957_frag_8,ML00006957,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.069471
12868,validation_extract,ML00006957_frag_9,ML00006957,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.069614
12869,validation_extract,ML00004232_frag_0,ML00004232,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.119219
12870,validation_extract,ML00004232_frag_1,ML00004232,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.119463
12871,validation_extract,ML00004232_frag_2,ML00004232,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.119691
12872,validation_extract,ML00004232_frag_3,ML00004232,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.119884
12873,validation_extract,ML00004232_frag_4,ML00004232,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.120073
12874,validation_extract,ML00004232_frag_5,ML00004232,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.120262
12875,validation_extract,ML00004232_frag_6,ML00004232,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.120462
12876,validation_extract,ML00004232_frag_7,ML00004232,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.120809
12877,validation_extract,ML00004232_frag_8,ML00004232,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.121003
12878,validation_extract,ML00004232_frag_9,ML00004232,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.121192
12879,validation_extract,ML00002178_frag_0,ML00002178,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.172249
12880,validation_extract,ML00002178_frag_1,ML00002178,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.172509
12881,validation_extract,ML00002178_frag_2,ML00002178,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.172762
12882,validation_extract,ML00002178_frag_3,ML00002178,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.172967
12883,validation_extract,ML00002178_frag_4,ML00002178,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.173171
12884,validation_extract,ML00002178_frag_5,ML00002178,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.173376
12885,validation_extract,ML00002178_frag_6,ML00002178,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.173594
12886,validation_extract,ML00002178_frag_7,ML00002178,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.173948
12887,validation_extract,ML00002178_frag_8,ML00002178,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.174160
12888,validation_extract,ML00002178_frag_9,ML00002178,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.174365
12889,validation_extract,ML00002178_frag_10,ML00002178,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.174568
12890,validation_extract,ML00002178_frag_11,ML00002178,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:19.174766
12891,validation_extract,ML00008992_frag_0,ML00008992,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.239019
12892,validation_extract,ML00008992_frag_1,ML00008992,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.239228
12893,validation_extract,ML00008992_frag_2,ML00008992,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.239418
12894,validation_extract,ML00008992_frag_3,ML00008992,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.239605
12895,validation_extract,ML00008992_frag_4,ML00008992,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.239789
12896,validation_extract,ML00008992_frag_5,ML00008992,,7,[7*]=NOCCN1CCC1,*=NOCCN1CCC1,True,1,True,DOUBLE,2026-03-19 06:56:19.240078
12897,validation_extract,ML00008992_frag_6,ML00008992,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.240265
12898,validation_extract,ML00008992_frag_7,ML00008992,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.240448
12899,validation_extract,ML00008992_frag_8,ML00008992,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.240642
12900,validation_extract,ML00008992_frag_9,ML00008992,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.240983
12901,validation_extract,ML00008992_frag_10,ML00008992,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.241172
12902,validation_extract,ML00008992_frag_11,ML00008992,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.241356
12903,validation_extract,ML00008992_frag_12,ML00008992,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.241535
12904,validation_extract,ML00001572_frag_0,ML00001572,CHEMBL1269442,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.303215
12905,validation_extract,ML00001572_frag_1,ML00001572,CHEMBL1269442,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.303446
12906,validation_extract,ML00001572_frag_2,ML00001572,CHEMBL1269442,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.303662
12907,validation_extract,ML00001572_frag_3,ML00001572,CHEMBL1269442,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.303869
12908,validation_extract,ML00001572_frag_4,ML00001572,CHEMBL1269442,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.304075
12909,validation_extract,ML00001572_frag_5,ML00001572,CHEMBL1269442,7,[7*]OCCNC(=S)NCC,*OCCNC(=S)NCC,True,1,True,SINGLE,2026-03-19 06:56:19.304365
12910,validation_extract,ML00001572_frag_6,ML00001572,CHEMBL1269442,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.304581
12911,validation_extract,ML00001572_frag_7,ML00001572,CHEMBL1269442,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.304787
12912,validation_extract,ML00001572_frag_8,ML00001572,CHEMBL1269442,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.304992
12913,validation_extract,ML00001572_frag_9,ML00001572,CHEMBL1269442,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.305377
12914,validation_extract,ML00001572_frag_10,ML00001572,CHEMBL1269442,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.305590
12915,validation_extract,ML00001572_frag_11,ML00001572,CHEMBL1269442,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:19.305945
12916,validation_extract,ML00001572_frag_12,ML00001572,CHEMBL1269442,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.306156
12917,validation_extract,ML00004811_frag_0,ML00004811,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.376166
12918,validation_extract,ML00004811_frag_1,ML00004811,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.376435
12919,validation_extract,ML00004811_frag_2,ML00004811,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.376693
12920,validation_extract,ML00004811_frag_3,ML00004811,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.376939
12921,validation_extract,ML00004811_frag_4,ML00004811,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.377174
12922,validation_extract,ML00004811_frag_5,ML00004811,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.377413
12923,validation_extract,ML00004811_frag_6,ML00004811,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:19.377914
12924,validation_extract,ML00004811_frag_7,ML00004811,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.378318
12925,validation_extract,ML00004811_frag_8,ML00004811,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.378560
12926,validation_extract,ML00004811_frag_9,ML00004811,,13,[13*]OC(=O)Nc1ccc(OC)cc1,*OC(=O)Nc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:56:19.378930
12927,validation_extract,ML00004811_frag_10,ML00004811,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.379170
12928,validation_extract,ML00009612_frag_0,ML00009612,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.435244
12929,validation_extract,ML00009612_frag_1,ML00009612,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.435457
12930,validation_extract,ML00009612_frag_2,ML00009612,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.435649
12931,validation_extract,ML00009612_frag_3,ML00009612,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.435836
12932,validation_extract,ML00009612_frag_4,ML00009612,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.436027
12933,validation_extract,ML00009612_frag_5,ML00009612,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.436217
12934,validation_extract,ML00009612_frag_6,ML00009612,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.436401
12935,validation_extract,ML00009612_frag_7,ML00009612,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.436592
12936,validation_extract,ML00009612_frag_8,ML00009612,,10,[10*]OCCNCc1ccncc1,*OCCNCc1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:19.436908
12937,validation_extract,ML00009612_frag_9,ML00009612,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.437254
12938,validation_extract,ML00009612_frag_10,ML00009612,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.437447
12939,validation_extract,ML00009612_frag_11,ML00009612,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.437637
12940,validation_extract,ML00009612_frag_12,ML00009612,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.437824
12941,validation_extract,ML00005840_frag_0,ML00005840,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.499331
12942,validation_extract,ML00005840_frag_1,ML00005840,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.499574
12943,validation_extract,ML00005840_frag_2,ML00005840,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.499805
12944,validation_extract,ML00005840_frag_3,ML00005840,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.500019
12945,validation_extract,ML00005840_frag_4,ML00005840,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.500229
12946,validation_extract,ML00005840_frag_5,ML00005840,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.500438
12947,validation_extract,ML00005840_frag_6,ML00005840,,10,[10*]OC(=O)NN(C)CCc1ccc(-c2ncccn2)cc1,*OC(=O)NN(C)CCc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:19.500891
12948,validation_extract,ML00005840_frag_7,ML00005840,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.501261
12949,validation_extract,ML00005840_frag_8,ML00005840,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.501480
12950,validation_extract,ML00005840_frag_9,ML00005840,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.501691
12951,validation_extract,ML00005840_frag_10,ML00005840,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.501897
12952,validation_extract,ML00002375_frag_0,ML00002375,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.558819
12953,validation_extract,ML00002375_frag_1,ML00002375,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.559057
12954,validation_extract,ML00002375_frag_2,ML00002375,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.559283
12955,validation_extract,ML00002375_frag_3,ML00002375,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.559486
12956,validation_extract,ML00002375_frag_4,ML00002375,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.559691
12957,validation_extract,ML00002375_frag_5,ML00002375,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.559894
12958,validation_extract,ML00002375_frag_6,ML00002375,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.560109
12959,validation_extract,ML00002375_frag_7,ML00002375,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.560471
12960,validation_extract,ML00002375_frag_8,ML00002375,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.560675
12961,validation_extract,ML00002375_frag_9,ML00002375,,13,[13*]OC(=O)N1CCC[C@@H]1c1ccccc1,*OC(=O)N1CCC[C@@H]1c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:19.561080
12962,validation_extract,ML00002375_frag_10,ML00002375,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.561290
12963,validation_extract,ML00003417_frag_0,ML00003417,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.616772
12964,validation_extract,ML00003417_frag_1,ML00003417,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.616981
12965,validation_extract,ML00003417_frag_2,ML00003417,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.617183
12966,validation_extract,ML00003417_frag_3,ML00003417,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.617390
12967,validation_extract,ML00003417_frag_4,ML00003417,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.617588
12968,validation_extract,ML00003417_frag_5,ML00003417,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.617780
12969,validation_extract,ML00003417_frag_6,ML00003417,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.617970
12970,validation_extract,ML00003417_frag_7,ML00003417,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.618162
12971,validation_extract,ML00003417_frag_8,ML00003417,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.618361
12972,validation_extract,ML00003417_frag_9,ML00003417,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.618715
12973,validation_extract,ML00003417_frag_10,ML00003417,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.618914
12974,validation_extract,ML00003417_frag_11,ML00003417,,13,[13*]OC(=O)NCc1ccc(O)cc1,*OC(=O)NCc1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:56:19.619257
12975,validation_extract,ML00003417_frag_12,ML00003417,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.619455
12976,validation_extract,ML00004635_frag_0,ML00004635,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.685504
12977,validation_extract,ML00004635_frag_1,ML00004635,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.685751
12978,validation_extract,ML00004635_frag_2,ML00004635,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.685978
12979,validation_extract,ML00004635_frag_3,ML00004635,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.686201
12980,validation_extract,ML00004635_frag_4,ML00004635,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.686420
12981,validation_extract,ML00004635_frag_5,ML00004635,,7,[7*]=NOCCNCC1CCC(CNCc2ccc(Oc3ccccc3)cc2)CC1,*=NOCCNCC1CCC(CNCc2ccc(Oc3ccccc3)cc2)CC1,True,1,True,DOUBLE,2026-03-19 06:56:19.686995
12982,validation_extract,ML00004635_frag_6,ML00004635,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.687227
12983,validation_extract,ML00004635_frag_7,ML00004635,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.687447
12984,validation_extract,ML00004635_frag_8,ML00004635,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.687679
12985,validation_extract,ML00004635_frag_9,ML00004635,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.688051
12986,validation_extract,ML00004635_frag_10,ML00004635,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.688277
12987,validation_extract,ML00004635_frag_11,ML00004635,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.688498
12988,validation_extract,ML00004635_frag_12,ML00004635,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.688716
12989,validation_extract,ML00002415_frag_0,ML00002415,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.748197
12990,validation_extract,ML00002415_frag_1,ML00002415,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.748421
12991,validation_extract,ML00002415_frag_2,ML00002415,,4,[4*]OC(=O)NCCCSc1nc2cc([N+](=O)[O-])ccc2[nH]1,*OC(=O)NCCCSc1nc2cc([N+](=O)[O-])ccc2[nH]1,True,1,True,SINGLE,2026-03-19 06:56:19.748864
12992,validation_extract,ML00002415_frag_3,ML00002415,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.749083
12993,validation_extract,ML00002415_frag_4,ML00002415,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.749289
12994,validation_extract,ML00002415_frag_5,ML00002415,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.749490
12995,validation_extract,ML00002415_frag_6,ML00002415,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.749691
12996,validation_extract,ML00002415_frag_7,ML00002415,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.749902
12997,validation_extract,ML00002415_frag_8,ML00002415,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.750256
12998,validation_extract,ML00002415_frag_9,ML00002415,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.750462
12999,validation_extract,ML00002415_frag_10,ML00002415,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.750663
13000,validation_extract,ML00002415_frag_11,ML00002415,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.750862
13001,validation_extract,ML00005659_frag_0,ML00005659,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.807008
13002,validation_extract,ML00005659_frag_1,ML00005659,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.807247
13003,validation_extract,ML00005659_frag_2,ML00005659,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.807464
13004,validation_extract,ML00005659_frag_3,ML00005659,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.807675
13005,validation_extract,ML00005659_frag_4,ML00005659,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.807881
13006,validation_extract,ML00005659_frag_5,ML00005659,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.808088
13007,validation_extract,ML00005659_frag_6,ML00005659,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.808293
13008,validation_extract,ML00005659_frag_7,ML00005659,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.808500
13009,validation_extract,ML00005659_frag_8,ML00005659,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.808717
13010,validation_extract,ML00005659_frag_9,ML00005659,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.809344
13011,validation_extract,ML00005659_frag_10,ML00005659,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.809570
13012,validation_extract,ML00005659_frag_11,ML00005659,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.809781
13013,validation_extract,ML00005659_frag_12,ML00005659,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.809986
13014,validation_extract,ML00004351_frag_0,ML00004351,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.875554
13015,validation_extract,ML00004351_frag_1,ML00004351,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.875802
13016,validation_extract,ML00004351_frag_2,ML00004351,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.876038
13017,validation_extract,ML00004351_frag_3,ML00004351,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.876237
13018,validation_extract,ML00004351_frag_4,ML00004351,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.876435
13019,validation_extract,ML00004351_frag_5,ML00004351,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.876629
13020,validation_extract,ML00004351_frag_6,ML00004351,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.876835
13021,validation_extract,ML00004351_frag_7,ML00004351,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.877185
13022,validation_extract,ML00004351_frag_8,ML00004351,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.877383
13023,validation_extract,ML00004351_frag_9,ML00004351,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.877575
13024,validation_extract,ML00003467_frag_0,ML00003467,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.929864
13025,validation_extract,ML00003467_frag_1,ML00003467,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.930079
13026,validation_extract,ML00003467_frag_2,ML00003467,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.930276
13027,validation_extract,ML00003467_frag_3,ML00003467,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.930469
13028,validation_extract,ML00003467_frag_4,ML00003467,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.930662
13029,validation_extract,ML00003467_frag_5,ML00003467,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.930852
13030,validation_extract,ML00003467_frag_6,ML00003467,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.931042
13031,validation_extract,ML00003467_frag_7,ML00003467,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.931233
13032,validation_extract,ML00003467_frag_8,ML00003467,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.931436
13033,validation_extract,ML00003467_frag_9,ML00003467,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.931814
13034,validation_extract,ML00003467_frag_10,ML00003467,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.932014
13035,validation_extract,ML00003467_frag_11,ML00003467,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:19.932334
13036,validation_extract,ML00003467_frag_12,ML00003467,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.932529
13037,validation_extract,ML00002649_frag_0,ML00002649,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:19.992068
13038,validation_extract,ML00002649_frag_1,ML00002649,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.992289
13039,validation_extract,ML00002649_frag_2,ML00002649,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:19.992494
13040,validation_extract,ML00002649_frag_3,ML00002649,,5,[5*]OC(=O)NCCNC(=O)c1cccc(C)c1,*OC(=O)NCCNC(=O)c1cccc(C)c1,True,1,True,SINGLE,2026-03-19 06:56:19.992875
13041,validation_extract,ML00002649_frag_4,ML00002649,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.993087
13042,validation_extract,ML00002649_frag_5,ML00002649,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.993288
13043,validation_extract,ML00002649_frag_6,ML00002649,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.993485
13044,validation_extract,ML00002649_frag_7,ML00002649,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.993683
13045,validation_extract,ML00002649_frag_8,ML00002649,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:19.993894
13046,validation_extract,ML00002649_frag_9,ML00002649,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:19.994243
13047,validation_extract,ML00002649_frag_10,ML00002649,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.994448
13048,validation_extract,ML00002649_frag_11,ML00002649,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:19.994645
13049,validation_extract,ML00002649_frag_12,ML00002649,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:19.994839
13050,validation_extract,ML00010197_frag_0,ML00010197,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.054285
13051,validation_extract,ML00010197_frag_1,ML00010197,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.054481
13052,validation_extract,ML00003112_frag_0,ML00003112,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.079457
13053,validation_extract,ML00003112_frag_1,ML00003112,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.079688
13054,validation_extract,ML00003112_frag_2,ML00003112,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.079912
13055,validation_extract,ML00003112_frag_3,ML00003112,,7,[7*]=NOC/C=C/c1ccc(-c2ccccn2)s1,*=NOC/C=C/c1ccc(-c2ccccn2)s1,True,1,True,DOUBLE,2026-03-19 06:56:20.080334
13056,validation_extract,ML00003112_frag_4,ML00003112,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.080546
13057,validation_extract,ML00003112_frag_5,ML00003112,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.080751
13058,validation_extract,ML00003112_frag_6,ML00003112,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:20.080966
13059,validation_extract,ML00003112_frag_7,ML00003112,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.081325
13060,validation_extract,ML00003112_frag_8,ML00003112,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.081532
13061,validation_extract,ML00003112_frag_9,ML00003112,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.081738
13062,validation_extract,ML00003112_frag_10,ML00003112,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.081941
13063,validation_extract,ML00002127_frag_0,ML00002127,CHEMBL2234867,3,[3*]CC(=O)CC/C(C)=C/Cc1ccccc1,*CC(=O)CC/C(C)=C/Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:20.134912
13064,validation_extract,ML00002127_frag_1,ML00002127,CHEMBL2234867,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.135106
13065,validation_extract,ML00002127_frag_2,ML00002127,CHEMBL2234867,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.135280
13066,validation_extract,ML00002127_frag_3,ML00002127,CHEMBL2234867,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:56:20.135486
13067,validation_extract,ML00009197_frag_0,ML00009197,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.168080
13068,validation_extract,ML00009197_frag_1,ML00009197,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.168279
13069,validation_extract,ML00009197_frag_2,ML00009197,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.168460
13070,validation_extract,ML00009197_frag_3,ML00009197,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.168651
13071,validation_extract,ML00009197_frag_4,ML00009197,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.168832
13072,validation_extract,ML00009197_frag_5,ML00009197,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.169007
13073,validation_extract,ML00009197_frag_6,ML00009197,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.169182
13074,validation_extract,ML00009197_frag_7,ML00009197,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.169530
13075,validation_extract,ML00009197_frag_8,ML00009197,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.169712
13076,validation_extract,ML00009197_frag_9,ML00009197,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.169887
13077,validation_extract,ML00009197_frag_10,ML00009197,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.170060
13078,validation_extract,ML00010706_frag_0,ML00010706,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.224440
13079,validation_extract,ML00010706_frag_1,ML00010706,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.224639
13080,validation_extract,ML00010706_frag_2,ML00010706,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.224824
13081,validation_extract,ML00010706_frag_3,ML00010706,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.224999
13082,validation_extract,ML00010706_frag_4,ML00010706,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.225175
13083,validation_extract,ML00010706_frag_5,ML00010706,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.225353
13084,validation_extract,ML00010706_frag_6,ML00010706,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.225527
13085,validation_extract,ML00010706_frag_7,ML00010706,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:20.225744
13086,validation_extract,ML00010706_frag_8,ML00010706,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.225920
13087,validation_extract,ML00010706_frag_9,ML00010706,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.226271
13088,validation_extract,ML00010706_frag_10,ML00010706,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.226456
13089,validation_extract,ML00010706_frag_11,ML00010706,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.226632
13090,validation_extract,ML00010706_frag_12,ML00010706,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.226808
13091,validation_extract,ML00006898_frag_0,ML00006898,,3,[3*]CC(=O)[C@H]1CSC(=O)N1,*CC(=O)[C@H]1CSC(=O)N1,True,1,True,SINGLE,2026-03-19 06:56:20.285682
13092,validation_extract,ML00006898_frag_1,ML00006898,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:20.285866
13093,validation_extract,ML00006898_frag_2,ML00006898,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.286030
13094,validation_extract,ML00006898_frag_3,ML00006898,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.286190
13095,validation_extract,ML00007783_frag_0,ML00007783,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.317204
13096,validation_extract,ML00007783_frag_1,ML00007783,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.317368
13097,validation_extract,ML00007783_frag_2,ML00007783,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.317514
13098,validation_extract,ML00007783_frag_3,ML00007783,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.317652
13099,validation_extract,ML00007783_frag_4,ML00007783,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.317791
13100,validation_extract,ML00007783_frag_5,ML00007783,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.317924
13101,validation_extract,ML00009441_frag_0,ML00009441,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.355403
13102,validation_extract,ML00009441_frag_1,ML00009441,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.355608
13103,validation_extract,ML00009441_frag_2,ML00009441,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.355801
13104,validation_extract,ML00009441_frag_3,ML00009441,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.355994
13105,validation_extract,ML00009441_frag_4,ML00009441,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.356194
13106,validation_extract,ML00009441_frag_5,ML00009441,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.356380
13107,validation_extract,ML00009441_frag_6,ML00009441,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.356563
13108,validation_extract,ML00009441_frag_7,ML00009441,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.356742
13109,validation_extract,ML00009441_frag_8,ML00009441,,11,[11*]O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.357089
13110,validation_extract,ML00009441_frag_9,ML00009441,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.357285
13111,validation_extract,ML00009441_frag_10,ML00009441,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:20.357623
13112,validation_extract,ML00005979_frag_0,ML00005979,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.419788
13113,validation_extract,ML00005979_frag_1,ML00005979,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.420022
13114,validation_extract,ML00005979_frag_2,ML00005979,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.420240
13115,validation_extract,ML00005979_frag_3,ML00005979,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.420451
13116,validation_extract,ML00005979_frag_4,ML00005979,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.420661
13117,validation_extract,ML00005979_frag_5,ML00005979,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.420871
13118,validation_extract,ML00005979_frag_6,ML00005979,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.421079
13119,validation_extract,ML00005979_frag_7,ML00005979,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.421290
13120,validation_extract,ML00005979_frag_8,ML00005979,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:20.421513
13121,validation_extract,ML00005979_frag_9,ML00005979,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.421885
13122,validation_extract,ML00005979_frag_10,ML00005979,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.422103
13123,validation_extract,ML00005979_frag_11,ML00005979,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:20.422595
13124,validation_extract,ML00005979_frag_12,ML00005979,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.422823
13125,validation_extract,ML00004178_frag_0,ML00004178,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.491713
13126,validation_extract,ML00004178_frag_1,ML00004178,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.491933
13127,validation_extract,ML00004178_frag_2,ML00004178,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.492135
13128,validation_extract,ML00004178_frag_3,ML00004178,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.492333
13129,validation_extract,ML00004178_frag_4,ML00004178,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.492529
13130,validation_extract,ML00004178_frag_5,ML00004178,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.492725
13131,validation_extract,ML00004178_frag_6,ML00004178,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.492927
13132,validation_extract,ML00004178_frag_7,ML00004178,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.493123
13133,validation_extract,ML00004178_frag_8,ML00004178,,10,[10*]OCC=O,*OCC=O,True,1,True,SINGLE,2026-03-19 06:56:20.493365
13134,validation_extract,ML00004178_frag_9,ML00004178,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.493718
13135,validation_extract,ML00004178_frag_10,ML00004178,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.493922
13136,validation_extract,ML00004178_frag_11,ML00004178,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:20.494263
13137,validation_extract,ML00004178_frag_12,ML00004178,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.494466
13138,validation_extract,ML00001607_frag_0,ML00001607,CHEMBL1269439,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.561714
13139,validation_extract,ML00001607_frag_1,ML00001607,CHEMBL1269439,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.561959
13140,validation_extract,ML00001607_frag_2,ML00001607,CHEMBL1269439,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.562180
13141,validation_extract,ML00001607_frag_3,ML00001607,CHEMBL1269439,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.562396
13142,validation_extract,ML00001607_frag_4,ML00001607,CHEMBL1269439,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.562609
13143,validation_extract,ML00001607_frag_5,ML00001607,CHEMBL1269439,7,[7*]OCCNC(=O)OC,*OCCNC(=O)OC,True,1,True,SINGLE,2026-03-19 06:56:20.562902
13144,validation_extract,ML00001607_frag_6,ML00001607,CHEMBL1269439,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.563115
13145,validation_extract,ML00001607_frag_7,ML00001607,CHEMBL1269439,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.563327
13146,validation_extract,ML00001607_frag_8,ML00001607,CHEMBL1269439,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.563535
13147,validation_extract,ML00001607_frag_9,ML00001607,CHEMBL1269439,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.563936
13148,validation_extract,ML00001607_frag_10,ML00001607,CHEMBL1269439,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.564158
13149,validation_extract,ML00001607_frag_11,ML00001607,CHEMBL1269439,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:20.564526
13150,validation_extract,ML00001607_frag_12,ML00001607,CHEMBL1269439,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.564739
13151,validation_extract,ML00002419_frag_0,ML00002419,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.627058
13152,validation_extract,ML00002419_frag_1,ML00002419,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.627291
13153,validation_extract,ML00002419_frag_2,ML00002419,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.627501
13154,validation_extract,ML00002419_frag_3,ML00002419,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.627748
13155,validation_extract,ML00002419_frag_4,ML00002419,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:20.628000
13156,validation_extract,ML00002419_frag_5,ML00002419,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.628217
13157,validation_extract,ML00002419_frag_6,ML00002419,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.628445
13158,validation_extract,ML00002419_frag_7,ML00002419,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.628892
13159,validation_extract,ML00002419_frag_8,ML00002419,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.629104
13160,validation_extract,ML00002419_frag_9,ML00002419,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.629310
13161,validation_extract,ML00002419_frag_10,ML00002419,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.629518
13162,validation_extract,ML00004258_frag_0,ML00004258,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.683805
13163,validation_extract,ML00004258_frag_1,ML00004258,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.684057
13164,validation_extract,ML00004258_frag_2,ML00004258,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.684303
13165,validation_extract,ML00004258_frag_3,ML00004258,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.684514
13166,validation_extract,ML00004258_frag_4,ML00004258,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.684712
13167,validation_extract,ML00004258_frag_5,ML00004258,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.684914
13168,validation_extract,ML00004258_frag_6,ML00004258,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:20.685123
13169,validation_extract,ML00004258_frag_7,ML00004258,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.685490
13170,validation_extract,ML00004258_frag_8,ML00004258,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.685696
13171,validation_extract,ML00004258_frag_9,ML00004258,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.685899
13172,validation_extract,ML00004701_frag_0,ML00004701,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.737578
13173,validation_extract,ML00004701_frag_1,ML00004701,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.737828
13174,validation_extract,ML00004701_frag_2,ML00004701,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.738062
13175,validation_extract,ML00004701_frag_3,ML00004701,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.738291
13176,validation_extract,ML00004701_frag_4,ML00004701,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.738518
13177,validation_extract,ML00004701_frag_5,ML00004701,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.738747
13178,validation_extract,ML00004701_frag_6,ML00004701,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.738973
13179,validation_extract,ML00004701_frag_7,ML00004701,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.739198
13180,validation_extract,ML00004701_frag_8,ML00004701,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:20.739437
13181,validation_extract,ML00004701_frag_9,ML00004701,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.739827
13182,validation_extract,ML00004701_frag_10,ML00004701,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.740060
13183,validation_extract,ML00004701_frag_11,ML00004701,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCc2ccccc2Cl)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCc2ccccc2Cl)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:20.740644
13184,validation_extract,ML00004701_frag_12,ML00004701,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.740885
13185,validation_extract,ML00007768_frag_0,ML00007768,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.822750
13186,validation_extract,ML00007768_frag_1,ML00007768,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.822934
13187,validation_extract,ML00004581_frag_0,ML00004581,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.849554
13188,validation_extract,ML00004581_frag_1,ML00004581,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.849816
13189,validation_extract,ML00004581_frag_2,ML00004581,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.850055
13190,validation_extract,ML00004581_frag_3,ML00004581,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.850293
13191,validation_extract,ML00004581_frag_4,ML00004581,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.850523
13192,validation_extract,ML00004581_frag_5,ML00004581,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:20.850908
13193,validation_extract,ML00004581_frag_6,ML00004581,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.851143
13194,validation_extract,ML00004581_frag_7,ML00004581,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.851372
13195,validation_extract,ML00004581_frag_8,ML00004581,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:20.851598
13196,validation_extract,ML00004581_frag_9,ML00004581,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.851979
13197,validation_extract,ML00004581_frag_10,ML00004581,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.852212
13198,validation_extract,ML00004581_frag_11,ML00004581,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCCC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:20.852679
13199,validation_extract,ML00004581_frag_12,ML00004581,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.852926
13200,validation_extract,ML00002252_frag_0,ML00002252,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.920567
13201,validation_extract,ML00002252_frag_1,ML00002252,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.920803
13202,validation_extract,ML00002252_frag_2,ML00002252,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.921025
13203,validation_extract,ML00002252_frag_3,ML00002252,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.921231
13204,validation_extract,ML00002252_frag_4,ML00002252,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.921432
13205,validation_extract,ML00002252_frag_5,ML00002252,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.921633
13206,validation_extract,ML00002252_frag_6,ML00002252,,10,[10*]OCC#CCc1ccc(-c2csnn2)cc1,*OCC#CCc1ccc(-c2csnn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:20.922033
13207,validation_extract,ML00002252_frag_7,ML00002252,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.922396
13208,validation_extract,ML00002252_frag_8,ML00002252,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.922607
13209,validation_extract,ML00002252_frag_9,ML00002252,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.922809
13210,validation_extract,ML00002252_frag_10,ML00002252,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.923010
13211,validation_extract,ML00003574_frag_0,ML00003574,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:20.979397
13212,validation_extract,ML00003574_frag_1,ML00003574,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.979619
13213,validation_extract,ML00003574_frag_2,ML00003574,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.979829
13214,validation_extract,ML00003574_frag_3,ML00003574,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:20.980022
13215,validation_extract,ML00003574_frag_4,ML00003574,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.980216
13216,validation_extract,ML00003574_frag_5,ML00003574,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.980407
13217,validation_extract,ML00003574_frag_6,ML00003574,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:20.980612
13218,validation_extract,ML00003574_frag_7,ML00003574,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:20.980960
13219,validation_extract,ML00003574_frag_8,ML00003574,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.981157
13220,validation_extract,ML00003574_frag_9,ML00003574,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:20.981467
13221,validation_extract,ML00003574_frag_10,ML00003574,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:20.981663
13222,validation_extract,ML00009279_frag_0,ML00009279,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.036632
13223,validation_extract,ML00009279_frag_1,ML00009279,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.036847
13224,validation_extract,ML00009279_frag_2,ML00009279,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.037047
13225,validation_extract,ML00009279_frag_3,ML00009279,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.037235
13226,validation_extract,ML00009279_frag_4,ML00009279,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.037419
13227,validation_extract,ML00009279_frag_5,ML00009279,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.037599
13228,validation_extract,ML00009279_frag_6,ML00009279,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.037955
13229,validation_extract,ML00009279_frag_7,ML00009279,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.038141
13230,validation_extract,ML00009279_frag_8,ML00009279,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.038343
13231,validation_extract,ML00008533_frag_0,ML00008533,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.085838
13232,validation_extract,ML00008533_frag_1,ML00008533,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.086018
13233,validation_extract,ML00004710_frag_0,ML00004710,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.112096
13234,validation_extract,ML00004710_frag_1,ML00004710,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.112337
13235,validation_extract,ML00004710_frag_2,ML00004710,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.112561
13236,validation_extract,ML00004710_frag_3,ML00004710,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.112782
13237,validation_extract,ML00004710_frag_4,ML00004710,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.112998
13238,validation_extract,ML00004710_frag_5,ML00004710,,7,[7*]=NOCCCCCc1ccccc1,*=NOCCCCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:21.113382
13239,validation_extract,ML00004710_frag_6,ML00004710,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.113608
13240,validation_extract,ML00004710_frag_7,ML00004710,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.113828
13241,validation_extract,ML00004710_frag_8,ML00004710,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.114040
13242,validation_extract,ML00004710_frag_9,ML00004710,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.114411
13243,validation_extract,ML00004710_frag_10,ML00004710,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.114633
13244,validation_extract,ML00004710_frag_11,ML00004710,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:21.115024
13245,validation_extract,ML00004710_frag_12,ML00004710,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.115248
13246,validation_extract,ML00000928_frag_0,ML00000928,CHEMBL429949,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.178274
13247,validation_extract,ML00000928_frag_1,ML00000928,CHEMBL429949,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.178541
13248,validation_extract,ML00000928_frag_2,ML00000928,CHEMBL429949,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.178786
13249,validation_extract,ML00000928_frag_3,ML00000928,CHEMBL429949,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.179008
13250,validation_extract,ML00000928_frag_4,ML00000928,CHEMBL429949,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.179220
13251,validation_extract,ML00000928_frag_5,ML00000928,CHEMBL429949,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.179433
13252,validation_extract,ML00000928_frag_6,ML00000928,CHEMBL429949,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.179658
13253,validation_extract,ML00000928_frag_7,ML00000928,CHEMBL429949,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.180050
13254,validation_extract,ML00000928_frag_8,ML00000928,CHEMBL429949,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.180267
13255,validation_extract,ML00000928_frag_9,ML00000928,CHEMBL429949,13,[13*]OC(=O)N1C(=O)OC[C@H]1C,*OC(=O)N1C(=O)OC[C@H]1C,True,1,True,SINGLE,2026-03-19 06:56:21.180603
13256,validation_extract,ML00000928_frag_10,ML00000928,CHEMBL429949,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.180819
13257,validation_extract,ML00008363_frag_0,ML00008363,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.241509
13258,validation_extract,ML00008363_frag_1,ML00008363,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.241677
13259,validation_extract,ML00008363_frag_2,ML00008363,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.241830
13260,validation_extract,ML00001904_frag_0,ML00001904,CHEMBL3933684,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.268033
13261,validation_extract,ML00001904_frag_1,ML00001904,CHEMBL3933684,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.268206
13262,validation_extract,ML00001904_frag_2,ML00001904,CHEMBL3933684,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.268380
13263,validation_extract,ML00001904_frag_3,ML00001904,CHEMBL3933684,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.268543
13264,validation_extract,ML00001904_frag_4,ML00001904,CHEMBL3933684,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.268699
13265,validation_extract,ML00006962_frag_0,ML00006962,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.308973
13266,validation_extract,ML00006962_frag_1,ML00006962,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.309138
13267,validation_extract,ML00006962_frag_2,ML00006962,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.309291
13268,validation_extract,ML00006962_frag_3,ML00006962,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.309436
13269,validation_extract,ML00006962_frag_4,ML00006962,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.309578
13270,validation_extract,ML00006962_frag_5,ML00006962,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.309721
13271,validation_extract,ML00006962_frag_6,ML00006962,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.309872
13272,validation_extract,ML00006962_frag_7,ML00006962,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.310014
13273,validation_extract,ML00006962_frag_8,ML00006962,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.310159
13274,validation_extract,ML00005661_frag_0,ML00005661,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.357753
13275,validation_extract,ML00005661_frag_1,ML00005661,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.357981
13276,validation_extract,ML00005661_frag_2,ML00005661,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.358193
13277,validation_extract,ML00005661_frag_3,ML00005661,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.358404
13278,validation_extract,ML00005661_frag_4,ML00005661,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.358611
13279,validation_extract,ML00005661_frag_5,ML00005661,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.358817
13280,validation_extract,ML00005661_frag_6,ML00005661,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.359021
13281,validation_extract,ML00005661_frag_7,ML00005661,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.359227
13282,validation_extract,ML00005661_frag_8,ML00005661,,10,[10*]OC/C=C/c1ccccc1,*OC/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:21.359573
13283,validation_extract,ML00005661_frag_9,ML00005661,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.359938
13284,validation_extract,ML00005661_frag_10,ML00005661,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.360154
13285,validation_extract,ML00005661_frag_11,ML00005661,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:21.360507
13286,validation_extract,ML00005661_frag_12,ML00005661,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.360717
13287,validation_extract,ML00004412_frag_0,ML00004412,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.423248
13288,validation_extract,ML00004412_frag_1,ML00004412,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.423521
13289,validation_extract,ML00004412_frag_2,ML00004412,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.423785
13290,validation_extract,ML00004412_frag_3,ML00004412,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.424036
13291,validation_extract,ML00004412_frag_4,ML00004412,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.424279
13292,validation_extract,ML00004412_frag_5,ML00004412,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.424526
13293,validation_extract,ML00004412_frag_6,ML00004412,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.424768
13294,validation_extract,ML00004412_frag_7,ML00004412,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.425010
13295,validation_extract,ML00004412_frag_8,ML00004412,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.425254
13296,validation_extract,ML00004412_frag_9,ML00004412,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.425655
13297,validation_extract,ML00004412_frag_10,ML00004412,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.425904
13298,validation_extract,ML00004412_frag_11,ML00004412,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:21.426622
13299,validation_extract,ML00004412_frag_12,ML00004412,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.426882
13300,validation_extract,ML00002360_frag_0,ML00002360,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.487238
13301,validation_extract,ML00002360_frag_1,ML00002360,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.487456
13302,validation_extract,ML00002360_frag_2,ML00002360,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.487655
13303,validation_extract,ML00002360_frag_3,ML00002360,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.487850
13304,validation_extract,ML00002360_frag_4,ML00002360,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.488042
13305,validation_extract,ML00002360_frag_5,ML00002360,,7,[7*]=NOC/C=C/c1ccc2c(c1)CCC2=O,*=NOC/C=C/c1ccc2c(c1)CCC2=O,True,1,True,DOUBLE,2026-03-19 06:56:21.488439
13306,validation_extract,ML00002360_frag_6,ML00002360,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.488641
13307,validation_extract,ML00002360_frag_7,ML00002360,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.488834
13308,validation_extract,ML00002360_frag_8,ML00002360,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.489035
13309,validation_extract,ML00002360_frag_9,ML00002360,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.489380
13310,validation_extract,ML00002360_frag_10,ML00002360,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.489578
13311,validation_extract,ML00002360_frag_11,ML00002360,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.489774
13312,validation_extract,ML00002360_frag_12,ML00002360,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.489963
13313,validation_extract,ML00006967_frag_0,ML00006967,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.549797
13314,validation_extract,ML00006967_frag_1,ML00006967,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.549963
13315,validation_extract,ML00006967_frag_2,ML00006967,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.550114
13316,validation_extract,ML00006967_frag_3,ML00006967,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.550261
13317,validation_extract,ML00006967_frag_4,ML00006967,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.550406
13318,validation_extract,ML00006967_frag_5,ML00006967,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.550549
13319,validation_extract,ML00006967_frag_6,ML00006967,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.550692
13320,validation_extract,ML00006967_frag_7,ML00006967,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.550833
13321,validation_extract,ML00006967_frag_8,ML00006967,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.550979
13322,validation_extract,ML00006967_frag_9,ML00006967,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.551121
13323,validation_extract,ML00006967_frag_10,ML00006967,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.551264
13324,validation_extract,ML00010493_frag_0,ML00010493,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.608469
13325,validation_extract,ML00010493_frag_1,ML00010493,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.608664
13326,validation_extract,ML00002374_frag_0,ML00002374,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.635830
13327,validation_extract,ML00002374_frag_1,ML00002374,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.636082
13328,validation_extract,ML00002374_frag_2,ML00002374,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.636306
13329,validation_extract,ML00002374_frag_3,ML00002374,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.636513
13330,validation_extract,ML00002374_frag_4,ML00002374,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.636717
13331,validation_extract,ML00002374_frag_5,ML00002374,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.636920
13332,validation_extract,ML00002374_frag_6,ML00002374,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.637137
13333,validation_extract,ML00002374_frag_7,ML00002374,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.637497
13334,validation_extract,ML00002374_frag_8,ML00002374,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.637711
13335,validation_extract,ML00002374_frag_9,ML00002374,,13,[13*]OC(=O)N1CCC[C@H]1c1ccccc1,*OC(=O)N1CCC[C@H]1c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:21.638103
13336,validation_extract,ML00002374_frag_10,ML00002374,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.638314
13337,validation_extract,ML00001782_frag_0,ML00001782,CHEMBL3973244,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.691244
13338,validation_extract,ML00001782_frag_1,ML00001782,CHEMBL3973244,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.691421
13339,validation_extract,ML00001782_frag_2,ML00001782,CHEMBL3973244,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.691591
13340,validation_extract,ML00001782_frag_3,ML00001782,CHEMBL3973244,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.691751
13341,validation_extract,ML00001782_frag_4,ML00001782,CHEMBL3973244,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.691910
13342,validation_extract,ML00000590_frag_0,ML00000590,CHEMBL487426,3,[3*][C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:21.724724
13343,validation_extract,ML00000590_frag_1,ML00000590,CHEMBL487426,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.724909
13344,validation_extract,ML00000590_frag_2,ML00000590,CHEMBL487426,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.725081
13345,validation_extract,ML00007397_frag_0,ML00007397,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.753853
13346,validation_extract,ML00007397_frag_1,ML00007397,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.754036
13347,validation_extract,ML00003876_frag_0,ML00003876,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.785614
13348,validation_extract,ML00003876_frag_1,ML00003876,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.785823
13349,validation_extract,ML00003876_frag_2,ML00003876,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.786021
13350,validation_extract,ML00003876_frag_3,ML00003876,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.786212
13351,validation_extract,ML00003876_frag_4,ML00003876,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.786401
13352,validation_extract,ML00003876_frag_5,ML00003876,,7,[7*]=NOCc1c(C)cc(C)cc1C,*=NOCc1c(C)cc(C)cc1C,True,1,True,DOUBLE,2026-03-19 06:56:21.786751
13353,validation_extract,ML00003876_frag_6,ML00003876,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.786948
13354,validation_extract,ML00003876_frag_7,ML00003876,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.787139
13355,validation_extract,ML00003876_frag_8,ML00003876,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.787344
13356,validation_extract,ML00003876_frag_9,ML00003876,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.787684
13357,validation_extract,ML00003876_frag_10,ML00003876,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.787879
13358,validation_extract,ML00003876_frag_11,ML00003876,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.788071
13359,validation_extract,ML00003876_frag_12,ML00003876,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.788257
13360,validation_extract,ML00007988_frag_0,ML00007988,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.847117
13361,validation_extract,ML00007988_frag_1,ML00007988,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.847261
13362,validation_extract,ML00004268_frag_0,ML00004268,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.873389
13363,validation_extract,ML00004268_frag_1,ML00004268,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.873605
13364,validation_extract,ML00004268_frag_2,ML00004268,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:21.873806
13365,validation_extract,ML00004268_frag_3,ML00004268,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.874023
13366,validation_extract,ML00004268_frag_4,ML00004268,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.874214
13367,validation_extract,ML00004268_frag_5,ML00004268,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.874411
13368,validation_extract,ML00004268_frag_6,ML00004268,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.874606
13369,validation_extract,ML00004268_frag_7,ML00004268,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.874799
13370,validation_extract,ML00004268_frag_8,ML00004268,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.874998
13371,validation_extract,ML00004268_frag_9,ML00004268,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.875347
13372,validation_extract,ML00004268_frag_10,ML00004268,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.875550
13373,validation_extract,ML00004268_frag_11,ML00004268,,13,[13*]OC(=O)NCCc1ccccc1F,*OC(=O)NCCc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:56:21.875887
13374,validation_extract,ML00004268_frag_12,ML00004268,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.876081
13375,validation_extract,ML00005958_frag_0,ML00005958,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.936795
13376,validation_extract,ML00005958_frag_1,ML00005958,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.937035
13377,validation_extract,ML00005958_frag_2,ML00005958,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.937262
13378,validation_extract,ML00005958_frag_3,ML00005958,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.937474
13379,validation_extract,ML00005958_frag_4,ML00005958,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.937683
13380,validation_extract,ML00005958_frag_5,ML00005958,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.937890
13381,validation_extract,ML00005958_frag_6,ML00005958,,10,[10*]OCC#CCC1CC(c2cnc3ccccc3c2)=NO1,*OCC#CCC1CC(c2cnc3ccccc3c2)=NO1,True,1,True,SINGLE,2026-03-19 06:56:21.938356
13382,validation_extract,ML00005958_frag_7,ML00005958,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.938715
13383,validation_extract,ML00005958_frag_8,ML00005958,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.938933
13384,validation_extract,ML00005958_frag_9,ML00005958,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:21.939139
13385,validation_extract,ML00005958_frag_10,ML00005958,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.939346
13386,validation_extract,ML00004838_frag_0,ML00004838,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:21.994434
13387,validation_extract,ML00004838_frag_1,ML00004838,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.994696
13388,validation_extract,ML00004838_frag_2,ML00004838,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.994947
13389,validation_extract,ML00004838_frag_3,ML00004838,,7,[7*]=NOCCCc1ccc(NC(=O)Cc2ccccn2)nc1,*=NOCCCc1ccc(NC(=O)Cc2ccccn2)nc1,True,1,True,DOUBLE,2026-03-19 06:56:21.995443
13390,validation_extract,ML00004838_frag_4,ML00004838,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.995683
13391,validation_extract,ML00004838_frag_5,ML00004838,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.995918
13392,validation_extract,ML00004838_frag_6,ML00004838,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:21.996159
13393,validation_extract,ML00004838_frag_7,ML00004838,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:21.996544
13394,validation_extract,ML00004838_frag_8,ML00004838,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.996778
13395,validation_extract,ML00004838_frag_9,ML00004838,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:21.997121
13396,validation_extract,ML00004838_frag_10,ML00004838,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:21.997357
13397,validation_extract,ML00009447_frag_0,ML00009447,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.058705
13398,validation_extract,ML00009447_frag_1,ML00009447,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.058916
13399,validation_extract,ML00009447_frag_2,ML00009447,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.059111
13400,validation_extract,ML00009447_frag_3,ML00009447,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.059308
13401,validation_extract,ML00009447_frag_4,ML00009447,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.059498
13402,validation_extract,ML00009447_frag_5,ML00009447,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.059686
13403,validation_extract,ML00009447_frag_6,ML00009447,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.059872
13404,validation_extract,ML00009447_frag_7,ML00009447,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.060064
13405,validation_extract,ML00009447_frag_8,ML00009447,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.060248
13406,validation_extract,ML00009447_frag_9,ML00009447,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.060596
13407,validation_extract,ML00009447_frag_10,ML00009447,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.060791
13408,validation_extract,ML00009447_frag_11,ML00009447,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:22.061124
13409,validation_extract,ML00002778_frag_0,ML00002778,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.118506
13410,validation_extract,ML00002778_frag_1,ML00002778,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.118799
13411,validation_extract,ML00002778_frag_2,ML00002778,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.119012
13412,validation_extract,ML00002778_frag_3,ML00002778,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.119210
13413,validation_extract,ML00002778_frag_4,ML00002778,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.119415
13414,validation_extract,ML00002778_frag_5,ML00002778,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.119627
13415,validation_extract,ML00002778_frag_6,ML00002778,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.119982
13416,validation_extract,ML00002778_frag_7,ML00002778,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.120189
13417,validation_extract,ML00002778_frag_8,ML00002778,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.120390
13418,validation_extract,ML00002778_frag_9,ML00002778,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.120587
13419,validation_extract,ML00008728_frag_0,ML00008728,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.169393
13420,validation_extract,ML00008728_frag_1,ML00008728,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.169558
13421,validation_extract,ML00001769_frag_0,ML00001769,CHEMBL562187,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.193814
13422,validation_extract,ML00001769_frag_1,ML00001769,CHEMBL562187,11,[11*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:22.194136
13423,validation_extract,ML00007971_frag_0,ML00007971,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.225499
13424,validation_extract,ML00007971_frag_1,ML00007971,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.225661
13425,validation_extract,ML00007971_frag_2,ML00007971,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.225808
13426,validation_extract,ML00008398_frag_0,ML00008398,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.252530
13427,validation_extract,ML00008398_frag_1,ML00008398,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.252699
13428,validation_extract,ML00010256_frag_0,ML00010256,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.276955
13429,validation_extract,ML00010256_frag_1,ML00010256,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.277145
13430,validation_extract,ML00003797_frag_0,ML00003797,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.302573
13431,validation_extract,ML00003797_frag_1,ML00003797,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.302789
13432,validation_extract,ML00003797_frag_2,ML00003797,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.302982
13433,validation_extract,ML00003797_frag_3,ML00003797,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.303174
13434,validation_extract,ML00003797_frag_4,ML00003797,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.303364
13435,validation_extract,ML00003797_frag_5,ML00003797,,7,[7*]=NOCOc1ccc(OC)cc1,*=NOCOc1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:56:22.303711
13436,validation_extract,ML00003797_frag_6,ML00003797,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.303905
13437,validation_extract,ML00003797_frag_7,ML00003797,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.304098
13438,validation_extract,ML00003797_frag_8,ML00003797,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.304305
13439,validation_extract,ML00003797_frag_9,ML00003797,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.304649
13440,validation_extract,ML00003797_frag_10,ML00003797,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.304841
13441,validation_extract,ML00003797_frag_11,ML00003797,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.305031
13442,validation_extract,ML00003797_frag_12,ML00003797,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.305220
13443,validation_extract,ML00007417_frag_0,ML00007417,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.366072
13444,validation_extract,ML00007417_frag_1,ML00007417,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.366262
13445,validation_extract,ML00007417_frag_2,ML00007417,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.366433
13446,validation_extract,ML00007417_frag_3,ML00007417,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.366597
13447,validation_extract,ML00007417_frag_4,ML00007417,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.366770
13448,validation_extract,ML00007417_frag_5,ML00007417,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.366937
13449,validation_extract,ML00007417_frag_6,ML00007417,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.367106
13450,validation_extract,ML00007417_frag_7,ML00007417,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.367267
13451,validation_extract,ML00007417_frag_8,ML00007417,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.367437
13452,validation_extract,ML00007417_frag_9,ML00007417,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.367598
13453,validation_extract,ML00007417_frag_10,ML00007417,,13,[13*]O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:22.367918
13454,validation_extract,ML00007417_frag_11,ML00007417,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.368093
13455,validation_extract,ML00010709_frag_0,ML00010709,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.424675
13456,validation_extract,ML00010709_frag_1,ML00010709,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.424883
13457,validation_extract,ML00010709_frag_2,ML00010709,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.425084
13458,validation_extract,ML00010709_frag_3,ML00010709,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.425269
13459,validation_extract,ML00010709_frag_4,ML00010709,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.425451
13460,validation_extract,ML00010709_frag_5,ML00010709,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.425632
13461,validation_extract,ML00010709_frag_6,ML00010709,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.425823
13462,validation_extract,ML00010709_frag_7,ML00010709,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.426169
13463,validation_extract,ML00010709_frag_8,ML00010709,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.426356
13464,validation_extract,ML00010709_frag_9,ML00010709,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.426536
13465,validation_extract,ML00010709_frag_10,ML00010709,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.426721
13466,validation_extract,ML00010184_frag_0,ML00010184,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.479727
13467,validation_extract,ML00010184_frag_1,ML00010184,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.479916
13468,validation_extract,ML00009845_frag_0,ML00009845,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.506234
13469,validation_extract,ML00009845_frag_1,ML00009845,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.506452
13470,validation_extract,ML00009845_frag_2,ML00009845,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.506656
13471,validation_extract,ML00009845_frag_3,ML00009845,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.506848
13472,validation_extract,ML00009845_frag_4,ML00009845,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.507033
13473,validation_extract,ML00009845_frag_5,ML00009845,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.507219
13474,validation_extract,ML00009845_frag_6,ML00009845,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.507415
13475,validation_extract,ML00009845_frag_7,ML00009845,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.507762
13476,validation_extract,ML00009845_frag_8,ML00009845,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.507959
13477,validation_extract,ML00009845_frag_9,ML00009845,,13,[13*]OC(=O)N1CCCC1,*OC(=O)N1CCCC1,True,1,True,SINGLE,2026-03-19 06:56:22.508232
13478,validation_extract,ML00009845_frag_10,ML00009845,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.508419
13479,validation_extract,ML00004336_frag_0,ML00004336,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.564220
13480,validation_extract,ML00004336_frag_1,ML00004336,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.564435
13481,validation_extract,ML00004336_frag_2,ML00004336,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.564633
13482,validation_extract,ML00004336_frag_3,ML00004336,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.564828
13483,validation_extract,ML00004336_frag_4,ML00004336,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.565032
13484,validation_extract,ML00004336_frag_5,ML00004336,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.565223
13485,validation_extract,ML00004336_frag_6,ML00004336,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.565413
13486,validation_extract,ML00004336_frag_7,ML00004336,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.565603
13487,validation_extract,ML00004336_frag_8,ML00004336,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.565806
13488,validation_extract,ML00004336_frag_9,ML00004336,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.566182
13489,validation_extract,ML00004336_frag_10,ML00004336,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.566387
13490,validation_extract,ML00004336_frag_11,ML00004336,,13,[13*]OC(=O)Cc1ccccc1F,*OC(=O)Cc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:56:22.566711
13491,validation_extract,ML00004336_frag_12,ML00004336,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.566914
13492,validation_extract,ML00002142_frag_0,ML00002142,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.633728
13493,validation_extract,ML00002142_frag_1,ML00002142,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.633964
13494,validation_extract,ML00002142_frag_2,ML00002142,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.634186
13495,validation_extract,ML00002142_frag_3,ML00002142,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.634391
13496,validation_extract,ML00002142_frag_4,ML00002142,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.634591
13497,validation_extract,ML00002142_frag_5,ML00002142,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.634790
13498,validation_extract,ML00002142_frag_6,ML00002142,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:22.635193
13499,validation_extract,ML00002142_frag_7,ML00002142,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.635551
13500,validation_extract,ML00002142_frag_8,ML00002142,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.635762
13501,validation_extract,ML00002142_frag_9,ML00002142,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.635963
13502,validation_extract,ML00002142_frag_10,ML00002142,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.636160
13503,validation_extract,ML00004250_frag_0,ML00004250,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.705255
13504,validation_extract,ML00004250_frag_1,ML00004250,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.705508
13505,validation_extract,ML00004250_frag_2,ML00004250,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.705751
13506,validation_extract,ML00004250_frag_3,ML00004250,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.705953
13507,validation_extract,ML00004250_frag_4,ML00004250,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.706150
13508,validation_extract,ML00004250_frag_5,ML00004250,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.706345
13509,validation_extract,ML00004250_frag_6,ML00004250,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.706553
13510,validation_extract,ML00004250_frag_7,ML00004250,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.706917
13511,validation_extract,ML00004250_frag_8,ML00004250,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.707119
13512,validation_extract,ML00004250_frag_9,ML00004250,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.707311
13513,validation_extract,ML00006421_frag_0,ML00006421,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.759802
13514,validation_extract,ML00006421_frag_1,ML00006421,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.760043
13515,validation_extract,ML00006421_frag_2,ML00006421,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.760265
13516,validation_extract,ML00006421_frag_3,ML00006421,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.760500
13517,validation_extract,ML00006421_frag_4,ML00006421,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.760721
13518,validation_extract,ML00006421_frag_5,ML00006421,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.760941
13519,validation_extract,ML00006421_frag_6,ML00006421,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.761163
13520,validation_extract,ML00006421_frag_7,ML00006421,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.761376
13521,validation_extract,ML00006421_frag_8,ML00006421,,10,[10*]O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:22.761764
13522,validation_extract,ML00006421_frag_9,ML00006421,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.762155
13523,validation_extract,ML00006421_frag_10,ML00006421,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.762399
13524,validation_extract,ML00006421_frag_11,ML00006421,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:22.762791
13525,validation_extract,ML00006421_frag_12,ML00006421,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.763012
13526,validation_extract,ML00000154_frag_0,ML00000154,CHEMBL85011,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.823918
13527,validation_extract,ML00000154_frag_1,ML00000154,CHEMBL85011,11,[11*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:22.824123
13528,validation_extract,ML00003334_frag_0,ML00003334,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.851221
13529,validation_extract,ML00003334_frag_1,ML00003334,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.851442
13530,validation_extract,ML00003334_frag_2,ML00003334,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.851643
13531,validation_extract,ML00003334_frag_3,ML00003334,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.851845
13532,validation_extract,ML00003334_frag_4,ML00003334,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.852034
13533,validation_extract,ML00003334_frag_5,ML00003334,,7,[7*]NC,*NC,True,1,True,SINGLE,2026-03-19 06:56:22.852241
13534,validation_extract,ML00003334_frag_6,ML00003334,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.852433
13535,validation_extract,ML00003334_frag_7,ML00003334,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.852628
13536,validation_extract,ML00003334_frag_8,ML00003334,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:22.852812
13537,validation_extract,ML00003334_frag_9,ML00003334,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:22.853137
13538,validation_extract,ML00003334_frag_10,ML00003334,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.853331
13539,validation_extract,ML00003334_frag_11,ML00003334,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:22.853641
13540,validation_extract,ML00003334_frag_12,ML00003334,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.853836
13541,validation_extract,ML00007754_frag_0,ML00007754,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.926362
13542,validation_extract,ML00007754_frag_1,ML00007754,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.926528
13543,validation_extract,ML00006732_frag_0,ML00006732,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.950846
13544,validation_extract,ML00006732_frag_1,ML00006732,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.951024
13545,validation_extract,ML00004590_frag_0,ML00004590,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:22.979295
13546,validation_extract,ML00004590_frag_1,ML00004590,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.979606
13547,validation_extract,ML00004590_frag_2,ML00004590,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.979903
13548,validation_extract,ML00004590_frag_3,ML00004590,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:22.980161
13549,validation_extract,ML00004590_frag_4,ML00004590,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.980414
13550,validation_extract,ML00004590_frag_5,ML00004590,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.980663
13551,validation_extract,ML00004590_frag_6,ML00004590,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:22.980922
13552,validation_extract,ML00004590_frag_7,ML00004590,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:22.981336
13553,validation_extract,ML00004590_frag_8,ML00004590,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.981596
13554,validation_extract,ML00004590_frag_9,ML00004590,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:22.982128
13555,validation_extract,ML00004590_frag_10,ML00004590,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:22.982387
13556,validation_extract,ML00004267_frag_0,ML00004267,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.038325
13557,validation_extract,ML00004267_frag_1,ML00004267,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.038539
13558,validation_extract,ML00004267_frag_2,ML00004267,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.038738
13559,validation_extract,ML00004267_frag_3,ML00004267,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.038944
13560,validation_extract,ML00004267_frag_4,ML00004267,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.039136
13561,validation_extract,ML00004267_frag_5,ML00004267,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.039329
13562,validation_extract,ML00004267_frag_6,ML00004267,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.039517
13563,validation_extract,ML00004267_frag_7,ML00004267,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.039705
13564,validation_extract,ML00004267_frag_8,ML00004267,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.039906
13565,validation_extract,ML00004267_frag_9,ML00004267,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.040265
13566,validation_extract,ML00004267_frag_10,ML00004267,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.040463
13567,validation_extract,ML00004267_frag_11,ML00004267,,13,[13*]OC(=O)NCCc1ccc(F)cc1,*OC(=O)NCCc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:56:23.040803
13568,validation_extract,ML00004267_frag_12,ML00004267,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.040998
13569,validation_extract,ML00000158_frag_0,ML00000158,CHEMBL1668414,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.099642
13570,validation_extract,ML00000158_frag_1,ML00000158,CHEMBL1668414,5,[5*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:56:23.099803
13571,validation_extract,ML00000158_frag_2,ML00000158,CHEMBL1668414,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.099963
13572,validation_extract,ML00004827_frag_0,ML00004827,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.130121
13573,validation_extract,ML00004827_frag_1,ML00004827,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.130387
13574,validation_extract,ML00004827_frag_2,ML00004827,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.130639
13575,validation_extract,ML00004827_frag_3,ML00004827,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.130888
13576,validation_extract,ML00004827_frag_4,ML00004827,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.131129
13577,validation_extract,ML00004827_frag_5,ML00004827,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.131373
13578,validation_extract,ML00004827_frag_6,ML00004827,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.131620
13579,validation_extract,ML00004827_frag_7,ML00004827,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.131862
13580,validation_extract,ML00004827_frag_8,ML00004827,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.132114
13581,validation_extract,ML00004827_frag_9,ML00004827,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.132518
13582,validation_extract,ML00004827_frag_10,ML00004827,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.132764
13583,validation_extract,ML00004827_frag_11,ML00004827,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4cccc(Cl)c4O)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4cccc(Cl)c4O)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:23.133474
13584,validation_extract,ML00004827_frag_12,ML00004827,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.133732
13585,validation_extract,ML00001066_frag_0,ML00001066,CHEMBL1097787,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.200899
13586,validation_extract,ML00001066_frag_1,ML00001066,CHEMBL1097787,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.201072
13587,validation_extract,ML00001066_frag_2,ML00001066,CHEMBL1097787,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.201229
13588,validation_extract,ML00001066_frag_3,ML00001066,CHEMBL1097787,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.201379
13589,validation_extract,ML00004358_frag_0,ML00004358,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.234655
13590,validation_extract,ML00004358_frag_1,ML00004358,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.234902
13591,validation_extract,ML00004358_frag_2,ML00004358,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.235137
13592,validation_extract,ML00004358_frag_3,ML00004358,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.235407
13593,validation_extract,ML00004358_frag_4,ML00004358,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:23.235683
13594,validation_extract,ML00004358_frag_5,ML00004358,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.235913
13595,validation_extract,ML00004358_frag_6,ML00004358,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.236138
13596,validation_extract,ML00004358_frag_7,ML00004358,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.236566
13597,validation_extract,ML00004358_frag_8,ML00004358,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.236793
13598,validation_extract,ML00004358_frag_9,ML00004358,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.237018
13599,validation_extract,ML00004358_frag_10,ML00004358,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.237242
13600,validation_extract,ML00010614_frag_0,ML00010614,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.299290
13601,validation_extract,ML00010614_frag_1,ML00010614,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.299482
13602,validation_extract,ML00010614_frag_2,ML00010614,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.299661
13603,validation_extract,ML00010614_frag_3,ML00010614,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.299844
13604,validation_extract,ML00010614_frag_4,ML00010614,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.300015
13605,validation_extract,ML00010614_frag_5,ML00010614,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:23.300217
13606,validation_extract,ML00010614_frag_6,ML00010614,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.300387
13607,validation_extract,ML00010614_frag_7,ML00010614,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.300557
13608,validation_extract,ML00010614_frag_8,ML00010614,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.300740
13609,validation_extract,ML00010614_frag_9,ML00010614,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.301068
13610,validation_extract,ML00010614_frag_10,ML00010614,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.301241
13611,validation_extract,ML00010614_frag_11,ML00010614,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.301411
13612,validation_extract,ML00009506_frag_0,ML00009506,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.359943
13613,validation_extract,ML00009506_frag_1,ML00009506,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.360166
13614,validation_extract,ML00009506_frag_2,ML00009506,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.360362
13615,validation_extract,ML00009506_frag_3,ML00009506,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.360571
13616,validation_extract,ML00009506_frag_4,ML00009506,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.360783
13617,validation_extract,ML00009506_frag_5,ML00009506,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.360977
13618,validation_extract,ML00009506_frag_6,ML00009506,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.361167
13619,validation_extract,ML00009506_frag_7,ML00009506,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.361514
13620,validation_extract,ML00009506_frag_8,ML00009506,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.361709
13621,validation_extract,ML00009506_frag_9,ML00009506,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:23.362020
13622,validation_extract,ML00009506_frag_10,ML00009506,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.362214
13623,validation_extract,ML00008697_frag_0,ML00008697,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:23.414484
13624,validation_extract,ML00008697_frag_1,ML00008697,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.414653
13625,validation_extract,ML00008697_frag_2,ML00008697,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.414801
13626,validation_extract,ML00008697_frag_3,ML00008697,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.414946
13627,validation_extract,ML00002526_frag_0,ML00002526,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.447495
13628,validation_extract,ML00002526_frag_1,ML00002526,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.447730
13629,validation_extract,ML00002526_frag_2,ML00002526,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.447950
13630,validation_extract,ML00002526_frag_3,ML00002526,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.448155
13631,validation_extract,ML00002526_frag_4,ML00002526,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.448358
13632,validation_extract,ML00002526_frag_5,ML00002526,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.448567
13633,validation_extract,ML00002526_frag_6,ML00002526,,10,[10*]OC/C=C/c1cnc2ccncc2c1,*OC/C=C/c1cnc2ccncc2c1,True,1,True,SINGLE,2026-03-19 06:56:23.448968
13634,validation_extract,ML00002526_frag_7,ML00002526,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.449327
13635,validation_extract,ML00002526_frag_8,ML00002526,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.449537
13636,validation_extract,ML00002526_frag_9,ML00002526,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.449738
13637,validation_extract,ML00002526_frag_10,ML00002526,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.449941
13638,validation_extract,ML00009280_frag_0,ML00009280,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.504921
13639,validation_extract,ML00009280_frag_1,ML00009280,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.505136
13640,validation_extract,ML00009280_frag_2,ML00009280,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.505338
13641,validation_extract,ML00009280_frag_3,ML00009280,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.505523
13642,validation_extract,ML00009280_frag_4,ML00009280,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.505706
13643,validation_extract,ML00009280_frag_5,ML00009280,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:23.505921
13644,validation_extract,ML00009280_frag_6,ML00009280,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.506101
13645,validation_extract,ML00009280_frag_7,ML00009280,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.506438
13646,validation_extract,ML00009280_frag_8,ML00009280,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.506625
13647,validation_extract,ML00009280_frag_9,ML00009280,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.506804
13648,validation_extract,ML00009280_frag_10,ML00009280,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.506982
13649,validation_extract,ML00006570_frag_0,ML00006570,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.561353
13650,validation_extract,ML00006570_frag_1,ML00006570,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.561594
13651,validation_extract,ML00006570_frag_2,ML00006570,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.561815
13652,validation_extract,ML00006570_frag_3,ML00006570,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.562034
13653,validation_extract,ML00006570_frag_4,ML00006570,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.562251
13654,validation_extract,ML00006570_frag_5,ML00006570,,7,[7*]=NOCCOc1ccccc1,*=NOCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:23.562614
13655,validation_extract,ML00006570_frag_6,ML00006570,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.562839
13656,validation_extract,ML00006570_frag_7,ML00006570,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.563058
13657,validation_extract,ML00006570_frag_8,ML00006570,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.563271
13658,validation_extract,ML00006570_frag_9,ML00006570,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.563639
13659,validation_extract,ML00006570_frag_10,ML00006570,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.563861
13660,validation_extract,ML00006570_frag_11,ML00006570,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:23.564250
13661,validation_extract,ML00006570_frag_12,ML00006570,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.564473
13662,validation_extract,ML00004274_frag_0,ML00004274,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.627991
13663,validation_extract,ML00004274_frag_1,ML00004274,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.628257
13664,validation_extract,ML00004274_frag_2,ML00004274,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.628457
13665,validation_extract,ML00004274_frag_3,ML00004274,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.628664
13666,validation_extract,ML00004274_frag_4,ML00004274,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.628865
13667,validation_extract,ML00004274_frag_5,ML00004274,,7,[7*]=NOC/C=C/c1ccc(OC)cc1,*=NOC/C=C/c1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:56:23.629267
13668,validation_extract,ML00004274_frag_6,ML00004274,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.629564
13669,validation_extract,ML00004274_frag_7,ML00004274,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.629875
13670,validation_extract,ML00004274_frag_8,ML00004274,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.630098
13671,validation_extract,ML00004274_frag_9,ML00004274,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.630429
13672,validation_extract,ML00004274_frag_10,ML00004274,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.630635
13673,validation_extract,ML00004274_frag_11,ML00004274,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.630866
13674,validation_extract,ML00004274_frag_12,ML00004274,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.631098
13675,validation_extract,ML00004445_frag_0,ML00004445,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.698988
13676,validation_extract,ML00004445_frag_1,ML00004445,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.699297
13677,validation_extract,ML00004445_frag_2,ML00004445,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.699553
13678,validation_extract,ML00004445_frag_3,ML00004445,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.699826
13679,validation_extract,ML00004445_frag_4,ML00004445,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.700157
13680,validation_extract,ML00004445_frag_5,ML00004445,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.700432
13681,validation_extract,ML00004445_frag_6,ML00004445,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.700678
13682,validation_extract,ML00004445_frag_7,ML00004445,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.701032
13683,validation_extract,ML00004445_frag_8,ML00004445,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.701301
13684,validation_extract,ML00004445_frag_9,ML00004445,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.701736
13685,validation_extract,ML00004445_frag_10,ML00004445,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.702086
13686,validation_extract,ML00004445_frag_11,ML00004445,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCc2ccccc2Cl)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCc2ccccc2Cl)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:23.702752
13687,validation_extract,ML00004445_frag_12,ML00004445,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.703073
13688,validation_extract,ML00002407_frag_0,ML00002407,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.796695
13689,validation_extract,ML00002407_frag_1,ML00002407,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.797072
13690,validation_extract,ML00002407_frag_2,ML00002407,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:23.797335
13691,validation_extract,ML00002407_frag_3,ML00002407,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc(O)cc1,*OC(=O)NCCNC(=O)/C=C/c1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:56:23.797805
13692,validation_extract,ML00002407_frag_4,ML00002407,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.798089
13693,validation_extract,ML00002407_frag_5,ML00002407,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.798325
13694,validation_extract,ML00002407_frag_6,ML00002407,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.798544
13695,validation_extract,ML00002407_frag_7,ML00002407,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.798739
13696,validation_extract,ML00002407_frag_8,ML00002407,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.799001
13697,validation_extract,ML00002407_frag_9,ML00002407,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.799429
13698,validation_extract,ML00002407_frag_10,ML00002407,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.799662
13699,validation_extract,ML00002407_frag_11,ML00002407,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.799900
13700,validation_extract,ML00002407_frag_12,ML00002407,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.800138
13701,validation_extract,ML00005860_frag_0,ML00005860,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.878900
13702,validation_extract,ML00005860_frag_1,ML00005860,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:23.879217
13703,validation_extract,ML00005860_frag_2,ML00005860,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.879614
13704,validation_extract,ML00005860_frag_3,ML00005860,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.879855
13705,validation_extract,ML00005860_frag_4,ML00005860,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.880160
13706,validation_extract,ML00005860_frag_5,ML00005860,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.880393
13707,validation_extract,ML00005860_frag_6,ML00005860,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.880634
13708,validation_extract,ML00005860_frag_7,ML00005860,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.881107
13709,validation_extract,ML00005860_frag_8,ML00005860,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.881363
13710,validation_extract,ML00005860_frag_9,ML00005860,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.881586
13711,validation_extract,ML00005860_frag_10,ML00005860,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.881821
13712,validation_extract,ML00003159_frag_0,ML00003159,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:23.947044
13713,validation_extract,ML00003159_frag_1,ML00003159,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.947390
13714,validation_extract,ML00003159_frag_2,ML00003159,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.947619
13715,validation_extract,ML00003159_frag_3,ML00003159,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.947893
13716,validation_extract,ML00003159_frag_4,ML00003159,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.948138
13717,validation_extract,ML00003159_frag_5,ML00003159,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:23.948383
13718,validation_extract,ML00003159_frag_6,ML00003159,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:23.948790
13719,validation_extract,ML00003159_frag_7,ML00003159,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.949130
13720,validation_extract,ML00003159_frag_8,ML00003159,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:23.949385
13721,validation_extract,ML00003159_frag_9,ML00003159,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:23.949602
13722,validation_extract,ML00006369_frag_0,ML00006369,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.011198
13723,validation_extract,ML00006369_frag_1,ML00006369,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.011506
13724,validation_extract,ML00006369_frag_2,ML00006369,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.011759
13725,validation_extract,ML00006369_frag_3,ML00006369,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.012046
13726,validation_extract,ML00006369_frag_4,ML00006369,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.012273
13727,validation_extract,ML00006369_frag_5,ML00006369,,10,[10*]OCC#CCCc1ccc(-c2cccs2)cc1,*OCC#CCCc1ccc(-c2cccs2)cc1,True,1,True,SINGLE,2026-03-19 06:56:24.012954
13728,validation_extract,ML00006369_frag_6,ML00006369,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.013404
13729,validation_extract,ML00006369_frag_7,ML00006369,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.013650
13730,validation_extract,ML00006369_frag_8,ML00006369,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.014018
13731,validation_extract,ML00006369_frag_9,ML00006369,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.014276
13732,validation_extract,ML00002960_frag_0,ML00002960,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.074404
13733,validation_extract,ML00002960_frag_1,ML00002960,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.074630
13734,validation_extract,ML00002960_frag_2,ML00002960,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.074930
13735,validation_extract,ML00002960_frag_3,ML00002960,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.075189
13736,validation_extract,ML00002960_frag_4,ML00002960,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.075401
13737,validation_extract,ML00002960_frag_5,ML00002960,,7,[7*]=NOCCCCCC,*=NOCCCCCC,True,1,True,DOUBLE,2026-03-19 06:56:24.075682
13738,validation_extract,ML00002960_frag_6,ML00002960,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.075985
13739,validation_extract,ML00002960_frag_7,ML00002960,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.076203
13740,validation_extract,ML00002960_frag_8,ML00002960,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.076400
13741,validation_extract,ML00002960_frag_9,ML00002960,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.076783
13742,validation_extract,ML00002960_frag_10,ML00002960,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.077135
13743,validation_extract,ML00002960_frag_11,ML00002960,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:24.077555
13744,validation_extract,ML00002960_frag_12,ML00002960,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.077862
13745,validation_extract,ML00001046_frag_0,ML00001046,CHEMBL1079087,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.145856
13746,validation_extract,ML00001046_frag_1,ML00001046,CHEMBL1079087,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.146039
13747,validation_extract,ML00001046_frag_2,ML00001046,CHEMBL1079087,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.146201
13748,validation_extract,ML00001046_frag_3,ML00001046,CHEMBL1079087,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.146363
13749,validation_extract,ML00007927_frag_0,ML00007927,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.182273
13750,validation_extract,ML00007927_frag_1,ML00007927,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.182555
13751,validation_extract,ML00007941_frag_0,ML00007941,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.216611
13752,validation_extract,ML00007941_frag_1,ML00007941,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.216887
13753,validation_extract,ML00000260_frag_0,ML00000260,CHEMBL404204,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.244436
13754,validation_extract,ML00000260_frag_1,ML00000260,CHEMBL404204,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.244644
13755,validation_extract,ML00003106_frag_0,ML00003106,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.274051
13756,validation_extract,ML00003106_frag_1,ML00003106,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.274379
13757,validation_extract,ML00003106_frag_2,ML00003106,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.274642
13758,validation_extract,ML00003106_frag_3,ML00003106,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.274868
13759,validation_extract,ML00003106_frag_4,ML00003106,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.275087
13760,validation_extract,ML00003106_frag_5,ML00003106,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.275307
13761,validation_extract,ML00003106_frag_6,ML00003106,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:24.275531
13762,validation_extract,ML00003106_frag_7,ML00003106,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.275924
13763,validation_extract,ML00003106_frag_8,ML00003106,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.276189
13764,validation_extract,ML00003106_frag_9,ML00003106,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.276406
13765,validation_extract,ML00003106_frag_10,ML00003106,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.276618
13766,validation_extract,ML00008510_frag_0,ML00008510,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.334957
13767,validation_extract,ML00008510_frag_1,ML00008510,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.335201
13768,validation_extract,ML00010460_frag_0,ML00010460,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.361317
13769,validation_extract,ML00010460_frag_1,ML00010460,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.361518
13770,validation_extract,ML00010994_frag_0,ML00010994,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.387744
13771,validation_extract,ML00010994_frag_1,ML00010994,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.387945
13772,validation_extract,ML00003558_frag_0,ML00003558,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.415078
13773,validation_extract,ML00003558_frag_1,ML00003558,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.415309
13774,validation_extract,ML00003558_frag_2,ML00003558,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.415528
13775,validation_extract,ML00003558_frag_3,ML00003558,,7,[7*]=NOCC#Cc1cccs1,*=NOCC#Cc1cccs1,True,1,True,DOUBLE,2026-03-19 06:56:24.415950
13776,validation_extract,ML00003558_frag_4,ML00003558,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.416228
13777,validation_extract,ML00003558_frag_5,ML00003558,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.416445
13778,validation_extract,ML00003558_frag_6,ML00003558,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:24.416644
13779,validation_extract,ML00003558_frag_7,ML00003558,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.416985
13780,validation_extract,ML00003558_frag_8,ML00003558,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.417207
13781,validation_extract,ML00003558_frag_9,ML00003558,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.417419
13782,validation_extract,ML00003558_frag_10,ML00003558,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.417623
13783,validation_extract,ML00007732_frag_0,ML00007732,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.482138
13784,validation_extract,ML00007732_frag_1,ML00007732,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.482325
13785,validation_extract,ML00007732_frag_2,ML00007732,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.482480
13786,validation_extract,ML00009571_frag_0,ML00009571,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.513143
13787,validation_extract,ML00009571_frag_1,ML00009571,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.513374
13788,validation_extract,ML00009571_frag_2,ML00009571,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.513573
13789,validation_extract,ML00009571_frag_3,ML00009571,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.513764
13790,validation_extract,ML00009571_frag_4,ML00009571,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.513959
13791,validation_extract,ML00009571_frag_5,ML00009571,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.514150
13792,validation_extract,ML00009571_frag_6,ML00009571,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.514346
13793,validation_extract,ML00009571_frag_7,ML00009571,,8,[8*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:24.514531
13794,validation_extract,ML00009571_frag_8,ML00009571,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.514730
13795,validation_extract,ML00009571_frag_9,ML00009571,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.514924
13796,validation_extract,ML00009571_frag_10,ML00009571,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.515284
13797,validation_extract,ML00009571_frag_11,ML00009571,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.515486
13798,validation_extract,ML00009571_frag_12,ML00009571,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:24.515845
13799,validation_extract,ML00009571_frag_13,ML00009571,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.516042
13800,validation_extract,ML00003613_frag_0,ML00003613,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.582415
13801,validation_extract,ML00003613_frag_1,ML00003613,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.582631
13802,validation_extract,ML00003613_frag_2,ML00003613,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.582828
13803,validation_extract,ML00003613_frag_3,ML00003613,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.583022
13804,validation_extract,ML00003613_frag_4,ML00003613,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.583210
13805,validation_extract,ML00003613_frag_5,ML00003613,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:56:24.583399
13806,validation_extract,ML00003613_frag_6,ML00003613,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.583585
13807,validation_extract,ML00003613_frag_7,ML00003613,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.583772
13808,validation_extract,ML00003613_frag_8,ML00003613,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.583954
13809,validation_extract,ML00003613_frag_9,ML00003613,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.584304
13810,validation_extract,ML00003613_frag_10,ML00003613,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.584498
13811,validation_extract,ML00003613_frag_11,ML00003613,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:24.584832
13812,validation_extract,ML00003613_frag_12,ML00003613,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.585025
13813,validation_extract,ML00000240_frag_0,ML00000240,CHEMBL315575,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.644890
13814,validation_extract,ML00000240_frag_1,ML00000240,CHEMBL315575,11,[11*]=NOCC(=O)N1CCN(C)CC1,*=NOCC(=O)N1CCN(C)CC1,True,1,True,DOUBLE,2026-03-19 06:56:24.645223
13815,validation_extract,ML00001483_frag_0,ML00001483,CHEMBL408925,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.673762
13816,validation_extract,ML00001483_frag_1,ML00001483,CHEMBL408925,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.674037
13817,validation_extract,ML00001483_frag_2,ML00001483,CHEMBL408925,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.674303
13818,validation_extract,ML00001483_frag_3,ML00001483,CHEMBL408925,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.674534
13819,validation_extract,ML00001483_frag_4,ML00001483,CHEMBL408925,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.674764
13820,validation_extract,ML00001483_frag_5,ML00001483,CHEMBL408925,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.674988
13821,validation_extract,ML00001483_frag_6,ML00001483,CHEMBL408925,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:24.675225
13822,validation_extract,ML00001483_frag_7,ML00001483,CHEMBL408925,11,[11*]OC1O[C@H](C)C[C@H](N(CC2CC2)CC2CC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(CC2CC2)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.675695
13823,validation_extract,ML00001483_frag_8,ML00001483,CHEMBL408925,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.675938
13824,validation_extract,ML00001483_frag_9,ML00001483,CHEMBL408925,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:24.676289
13825,validation_extract,ML00001483_frag_10,ML00001483,CHEMBL408925,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.676519
13826,validation_extract,ML00006782_frag_0,ML00006782,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.744821
13827,validation_extract,ML00006782_frag_1,ML00006782,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:24.745133
13828,validation_extract,ML00001273_frag_0,ML00001273,CHEMBL583298,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.771843
13829,validation_extract,ML00001273_frag_1,ML00001273,CHEMBL583298,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.772114
13830,validation_extract,ML00001273_frag_2,ML00001273,CHEMBL583298,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.772373
13831,validation_extract,ML00001273_frag_3,ML00001273,CHEMBL583298,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.772587
13832,validation_extract,ML00001273_frag_4,ML00001273,CHEMBL583298,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.772795
13833,validation_extract,ML00001273_frag_5,ML00001273,CHEMBL583298,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.773003
13834,validation_extract,ML00001273_frag_6,ML00001273,CHEMBL583298,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.773207
13835,validation_extract,ML00001273_frag_7,ML00001273,CHEMBL583298,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.773572
13836,validation_extract,ML00001273_frag_8,ML00001273,CHEMBL583298,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.773790
13837,validation_extract,ML00001273_frag_9,ML00001273,CHEMBL583298,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.773995
13838,validation_extract,ML00001273_frag_10,ML00001273,CHEMBL583298,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.774198
13839,validation_extract,ML00006874_frag_0,ML00006874,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.827100
13840,validation_extract,ML00006874_frag_1,ML00006874,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.827281
13841,validation_extract,ML00006874_frag_2,ML00006874,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.827442
13842,validation_extract,ML00007150_frag_0,ML00007150,,3,[3*][C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:24.854412
13843,validation_extract,ML00007150_frag_1,ML00007150,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.854599
13844,validation_extract,ML00007150_frag_2,ML00007150,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.854769
13845,validation_extract,ML00007150_frag_3,ML00007150,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.854932
13846,validation_extract,ML00007150_frag_4,ML00007150,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:24.855108
13847,validation_extract,ML00004477_frag_0,ML00004477,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.904163
13848,validation_extract,ML00004477_frag_1,ML00004477,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.904426
13849,validation_extract,ML00004477_frag_2,ML00004477,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.904668
13850,validation_extract,ML00004477_frag_3,ML00004477,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.904909
13851,validation_extract,ML00004477_frag_4,ML00004477,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.905147
13852,validation_extract,ML00004477_frag_5,ML00004477,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:24.905556
13853,validation_extract,ML00004477_frag_6,ML00004477,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.905799
13854,validation_extract,ML00004477_frag_7,ML00004477,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.906036
13855,validation_extract,ML00004477_frag_8,ML00004477,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:24.906267
13856,validation_extract,ML00004477_frag_9,ML00004477,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.906663
13857,validation_extract,ML00004477_frag_10,ML00004477,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.906906
13858,validation_extract,ML00004477_frag_11,ML00004477,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)Cc2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)Cc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:24.907430
13859,validation_extract,ML00004477_frag_12,ML00004477,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.907682
13860,validation_extract,ML00008531_frag_0,ML00008531,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.967312
13861,validation_extract,ML00008531_frag_1,ML00008531,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.967480
13862,validation_extract,ML00004233_frag_0,ML00004233,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:24.992768
13863,validation_extract,ML00004233_frag_1,ML00004233,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.993009
13864,validation_extract,ML00004233_frag_2,ML00004233,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.993235
13865,validation_extract,ML00004233_frag_3,ML00004233,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:24.993431
13866,validation_extract,ML00004233_frag_4,ML00004233,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.993622
13867,validation_extract,ML00004233_frag_5,ML00004233,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.993813
13868,validation_extract,ML00004233_frag_6,ML00004233,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:24.994012
13869,validation_extract,ML00004233_frag_7,ML00004233,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:24.994362
13870,validation_extract,ML00004233_frag_8,ML00004233,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.994556
13871,validation_extract,ML00004233_frag_9,ML00004233,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:24.994743
13872,validation_extract,ML00008442_frag_0,ML00008442,,3,[3*]C[C@H](O)[C@@H]1CSC(=O)N1,*C[C@H](O)[C@@H]1CSC(=O)N1,True,1,True,SINGLE,2026-03-19 06:56:25.043905
13873,validation_extract,ML00008442_frag_1,ML00008442,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.044076
13874,validation_extract,ML00008442_frag_2,ML00008442,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.044239
13875,validation_extract,ML00008442_frag_3,ML00008442,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.044402
13876,validation_extract,ML00002905_frag_0,ML00002905,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.084964
13877,validation_extract,ML00002905_frag_1,ML00002905,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.085190
13878,validation_extract,ML00002905_frag_2,ML00002905,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.085397
13879,validation_extract,ML00002905_frag_3,ML00002905,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.085601
13880,validation_extract,ML00002905_frag_4,ML00002905,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.085803
13881,validation_extract,ML00002905_frag_5,ML00002905,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.086005
13882,validation_extract,ML00002905_frag_6,ML00002905,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.086204
13883,validation_extract,ML00002905_frag_7,ML00002905,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.086402
13884,validation_extract,ML00002905_frag_8,ML00002905,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.086596
13885,validation_extract,ML00002905_frag_9,ML00002905,,11,[11*]OC1OC(C)CC(N(C)C)C1OC(=O)CCOC(=O)CC,*OC1OC(C)CC(N(C)C)C1OC(=O)CCOC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:25.087001
13886,validation_extract,ML00002905_frag_10,ML00002905,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.087209
13887,validation_extract,ML00002905_frag_11,ML00002905,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:25.087527
13888,validation_extract,ML00002905_frag_12,ML00002905,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.087729
13889,validation_extract,ML00009786_frag_0,ML00009786,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.148530
13890,validation_extract,ML00009786_frag_1,ML00009786,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.148742
13891,validation_extract,ML00009786_frag_2,ML00009786,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.148939
13892,validation_extract,ML00009786_frag_3,ML00009786,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.149129
13893,validation_extract,ML00009786_frag_4,ML00009786,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.149323
13894,validation_extract,ML00009786_frag_5,ML00009786,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.149528
13895,validation_extract,ML00009786_frag_6,ML00009786,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.149723
13896,validation_extract,ML00009786_frag_7,ML00009786,,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.150069
13897,validation_extract,ML00009786_frag_8,ML00009786,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.150265
13898,validation_extract,ML00009786_frag_9,ML00009786,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:25.150590
13899,validation_extract,ML00009786_frag_10,ML00009786,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.150787
13900,validation_extract,ML00009631_frag_0,ML00009631,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.214455
13901,validation_extract,ML00009631_frag_1,ML00009631,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.214667
13902,validation_extract,ML00009631_frag_2,ML00009631,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.214863
13903,validation_extract,ML00009631_frag_3,ML00009631,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.215053
13904,validation_extract,ML00009631_frag_4,ML00009631,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.215244
13905,validation_extract,ML00009631_frag_5,ML00009631,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.215433
13906,validation_extract,ML00009631_frag_6,ML00009631,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.215623
13907,validation_extract,ML00009631_frag_7,ML00009631,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.215811
13908,validation_extract,ML00009631_frag_8,ML00009631,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.216010
13909,validation_extract,ML00009631_frag_9,ML00009631,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:25.216354
13910,validation_extract,ML00009631_frag_10,ML00009631,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.216549
13911,validation_extract,ML00009631_frag_11,ML00009631,,13,[13*]OS(=O)(=O)Cc1ccccc1,*OS(=O)(=O)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:25.216873
13912,validation_extract,ML00009631_frag_12,ML00009631,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.217069
13913,validation_extract,ML00009452_frag_0,ML00009452,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.282290
13914,validation_extract,ML00009452_frag_1,ML00009452,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.282499
13915,validation_extract,ML00009452_frag_2,ML00009452,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.282692
13916,validation_extract,ML00009452_frag_3,ML00009452,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.282880
13917,validation_extract,ML00009452_frag_4,ML00009452,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.283063
13918,validation_extract,ML00009452_frag_5,ML00009452,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.283249
13919,validation_extract,ML00009452_frag_6,ML00009452,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.283431
13920,validation_extract,ML00009452_frag_7,ML00009452,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.283614
13921,validation_extract,ML00009452_frag_8,ML00009452,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.283807
13922,validation_extract,ML00009452_frag_9,ML00009452,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.284152
13923,validation_extract,ML00009452_frag_10,ML00009452,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.284343
13924,validation_extract,ML00009452_frag_11,ML00009452,,13,[13*]OCC(=O)NCCCC,*OCC(=O)NCCCC,True,1,True,SINGLE,2026-03-19 06:56:25.284605
13925,validation_extract,ML00009452_frag_12,ML00009452,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.284792
13926,validation_extract,ML00004322_frag_0,ML00004322,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.373767
13927,validation_extract,ML00004322_frag_1,ML00004322,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.374014
13928,validation_extract,ML00004322_frag_2,ML00004322,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.374244
13929,validation_extract,ML00004322_frag_3,ML00004322,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.374445
13930,validation_extract,ML00004322_frag_4,ML00004322,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.374639
13931,validation_extract,ML00004322_frag_5,ML00004322,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.374829
13932,validation_extract,ML00004322_frag_6,ML00004322,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.375032
13933,validation_extract,ML00004322_frag_7,ML00004322,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.375382
13934,validation_extract,ML00004322_frag_8,ML00004322,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.375582
13935,validation_extract,ML00004322_frag_9,ML00004322,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.375773
13936,validation_extract,ML00007706_frag_0,ML00007706,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.425563
13937,validation_extract,ML00007706_frag_1,ML00007706,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.425727
13938,validation_extract,ML00007706_frag_2,ML00007706,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.425885
13939,validation_extract,ML00005619_frag_0,ML00005619,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.455106
13940,validation_extract,ML00005619_frag_1,ML00005619,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:25.455352
13941,validation_extract,ML00005619_frag_2,ML00005619,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.455660
13942,validation_extract,ML00005619_frag_3,ML00005619,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.455877
13943,validation_extract,ML00005619_frag_4,ML00005619,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.456090
13944,validation_extract,ML00005619_frag_5,ML00005619,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.456300
13945,validation_extract,ML00005619_frag_6,ML00005619,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.456522
13946,validation_extract,ML00005619_frag_7,ML00005619,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.456909
13947,validation_extract,ML00005619_frag_8,ML00005619,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.457125
13948,validation_extract,ML00005619_frag_9,ML00005619,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.457335
13949,validation_extract,ML00005619_frag_10,ML00005619,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.457547
13950,validation_extract,ML00005976_frag_0,ML00005976,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.512579
13951,validation_extract,ML00005976_frag_1,ML00005976,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.512806
13952,validation_extract,ML00005976_frag_2,ML00005976,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.513015
13953,validation_extract,ML00005976_frag_3,ML00005976,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.513222
13954,validation_extract,ML00005976_frag_4,ML00005976,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.513424
13955,validation_extract,ML00005976_frag_5,ML00005976,,7,[7*]=NOCC1CCCCC1,*=NOCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:25.513742
13956,validation_extract,ML00005976_frag_6,ML00005976,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.513948
13957,validation_extract,ML00005976_frag_7,ML00005976,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.514155
13958,validation_extract,ML00005976_frag_8,ML00005976,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.514356
13959,validation_extract,ML00005976_frag_9,ML00005976,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.514713
13960,validation_extract,ML00005976_frag_10,ML00005976,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.514919
13961,validation_extract,ML00005976_frag_11,ML00005976,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:25.515268
13962,validation_extract,ML00005976_frag_12,ML00005976,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.515475
13963,validation_extract,ML00005864_frag_0,ML00005864,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.578938
13964,validation_extract,ML00005864_frag_1,ML00005864,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.579176
13965,validation_extract,ML00005864_frag_2,ML00005864,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.579406
13966,validation_extract,ML00005864_frag_3,ML00005864,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.579616
13967,validation_extract,ML00005864_frag_4,ML00005864,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.579822
13968,validation_extract,ML00005864_frag_5,ML00005864,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.580027
13969,validation_extract,ML00005864_frag_6,ML00005864,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.580244
13970,validation_extract,ML00005864_frag_7,ML00005864,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.580608
13971,validation_extract,ML00005864_frag_8,ML00005864,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.580816
13972,validation_extract,ML00005864_frag_9,ML00005864,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1ccc(Cl)cc1Cl,*OC(=O)N1CC(C)(C)C[C@@H]1c1ccc(Cl)cc1Cl,True,1,True,SINGLE,2026-03-19 06:56:25.581253
13973,validation_extract,ML00005864_frag_10,ML00005864,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.581468
13974,validation_extract,ML00005919_frag_0,ML00005919,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.643745
13975,validation_extract,ML00005919_frag_1,ML00005919,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.643979
13976,validation_extract,ML00005919_frag_2,ML00005919,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.644202
13977,validation_extract,ML00005919_frag_3,ML00005919,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.644412
13978,validation_extract,ML00005919_frag_4,ML00005919,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.644622
13979,validation_extract,ML00005919_frag_5,ML00005919,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.644824
13980,validation_extract,ML00005919_frag_6,ML00005919,,10,[10*]OCC#CCc1ccc(-c2cccnc2)cc1,*OCC#CCc1ccc(-c2cccnc2)cc1,True,1,True,SINGLE,2026-03-19 06:56:25.645232
13981,validation_extract,ML00005919_frag_7,ML00005919,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.645594
13982,validation_extract,ML00005919_frag_8,ML00005919,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.645807
13983,validation_extract,ML00005919_frag_9,ML00005919,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.646010
13984,validation_extract,ML00005919_frag_10,ML00005919,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.646208
13985,validation_extract,ML00005920_frag_0,ML00005920,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.700385
13986,validation_extract,ML00005920_frag_1,ML00005920,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.700624
13987,validation_extract,ML00005920_frag_2,ML00005920,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.700849
13988,validation_extract,ML00005920_frag_3,ML00005920,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.701060
13989,validation_extract,ML00005920_frag_4,ML00005920,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.701268
13990,validation_extract,ML00005920_frag_5,ML00005920,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.701476
13991,validation_extract,ML00005920_frag_6,ML00005920,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ccccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ccccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:25.701937
13992,validation_extract,ML00005920_frag_7,ML00005920,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.702305
13993,validation_extract,ML00005920_frag_8,ML00005920,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.702519
13994,validation_extract,ML00005920_frag_9,ML00005920,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.702729
13995,validation_extract,ML00005920_frag_10,ML00005920,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.702934
13996,validation_extract,ML00005920_frag_11,ML00005920,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:25.703135
13997,validation_extract,ML00005977_frag_0,ML00005977,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.760573
13998,validation_extract,ML00005977_frag_1,ML00005977,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.760805
13999,validation_extract,ML00005977_frag_2,ML00005977,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.761017
14000,validation_extract,ML00005977_frag_3,ML00005977,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.761225
14001,validation_extract,ML00005977_frag_4,ML00005977,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.761428
14002,validation_extract,ML00005977_frag_5,ML00005977,,7,[7*]NCC1CC=CCC1,*NCC1CC=CCC1,True,1,True,SINGLE,2026-03-19 06:56:25.761729
14003,validation_extract,ML00005977_frag_6,ML00005977,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.761941
14004,validation_extract,ML00005977_frag_7,ML00005977,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.762143
14005,validation_extract,ML00005977_frag_8,ML00005977,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.762346
14006,validation_extract,ML00005977_frag_9,ML00005977,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:25.762673
14007,validation_extract,ML00005977_frag_10,ML00005977,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.762881
14008,validation_extract,ML00005977_frag_11,ML00005977,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:25.763204
14009,validation_extract,ML00005977_frag_12,ML00005977,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.763410
14010,validation_extract,ML00003858_frag_0,ML00003858,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.824397
14011,validation_extract,ML00003858_frag_1,ML00003858,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.824615
14012,validation_extract,ML00003858_frag_2,ML00003858,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.824825
14013,validation_extract,ML00003858_frag_3,ML00003858,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.825028
14014,validation_extract,ML00003858_frag_4,ML00003858,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.825233
14015,validation_extract,ML00003858_frag_5,ML00003858,,7,[7*]=NOCCC,*=NOCCC,True,1,True,DOUBLE,2026-03-19 06:56:25.825482
14016,validation_extract,ML00003858_frag_6,ML00003858,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.825682
14017,validation_extract,ML00003858_frag_7,ML00003858,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.825881
14018,validation_extract,ML00003858_frag_8,ML00003858,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:25.826081
14019,validation_extract,ML00003858_frag_9,ML00003858,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.826441
14020,validation_extract,ML00003858_frag_10,ML00003858,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.826647
14021,validation_extract,ML00003858_frag_11,ML00003858,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:25.826994
14022,validation_extract,ML00003858_frag_12,ML00003858,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.827197
14023,validation_extract,ML00003298_frag_0,ML00003298,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.888946
14024,validation_extract,ML00003298_frag_1,ML00003298,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.889195
14025,validation_extract,ML00003298_frag_2,ML00003298,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.889430
14026,validation_extract,ML00003298_frag_3,ML00003298,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.889629
14027,validation_extract,ML00003298_frag_4,ML00003298,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.889825
14028,validation_extract,ML00003298_frag_5,ML00003298,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.890019
14029,validation_extract,ML00003298_frag_6,ML00003298,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.890223
14030,validation_extract,ML00003298_frag_7,ML00003298,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.890588
14031,validation_extract,ML00003298_frag_8,ML00003298,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.890792
14032,validation_extract,ML00003298_frag_9,ML00003298,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.890984
14033,validation_extract,ML00010510_frag_0,ML00010510,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.940814
14034,validation_extract,ML00010510_frag_1,ML00010510,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.941012
14035,validation_extract,ML00005896_frag_0,ML00005896,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:25.966737
14036,validation_extract,ML00005896_frag_1,ML00005896,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.967004
14037,validation_extract,ML00005896_frag_2,ML00005896,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.967262
14038,validation_extract,ML00005896_frag_3,ML00005896,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.967476
14039,validation_extract,ML00005896_frag_4,ML00005896,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.967683
14040,validation_extract,ML00005896_frag_5,ML00005896,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.967895
14041,validation_extract,ML00005896_frag_6,ML00005896,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:25.968165
14042,validation_extract,ML00005896_frag_7,ML00005896,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:25.968573
14043,validation_extract,ML00005896_frag_8,ML00005896,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.968806
14044,validation_extract,ML00005896_frag_9,ML00005896,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:25.969047
14045,validation_extract,ML00005896_frag_10,ML00005896,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:25.969265
14046,validation_extract,ML00001858_frag_0,ML00001858,CHEMBL1096740,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.021730
14047,validation_extract,ML00001858_frag_1,ML00001858,CHEMBL1096740,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.021907
14048,validation_extract,ML00001858_frag_2,ML00001858,CHEMBL1096740,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.022073
14049,validation_extract,ML00001858_frag_3,ML00001858,CHEMBL1096740,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.022227
14050,validation_extract,ML00001858_frag_4,ML00001858,CHEMBL1096740,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.022388
14051,validation_extract,ML00002414_frag_0,ML00002414,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.057814
14052,validation_extract,ML00002414_frag_1,ML00002414,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.058038
14053,validation_extract,ML00002414_frag_2,ML00002414,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.058249
14054,validation_extract,ML00002414_frag_3,ML00002414,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.058504
14055,validation_extract,ML00002414_frag_4,ML00002414,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:26.058756
14056,validation_extract,ML00002414_frag_5,ML00002414,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.058961
14057,validation_extract,ML00002414_frag_6,ML00002414,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.059170
14058,validation_extract,ML00002414_frag_7,ML00002414,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.059563
14059,validation_extract,ML00002414_frag_8,ML00002414,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.059781
14060,validation_extract,ML00002414_frag_9,ML00002414,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.059990
14061,validation_extract,ML00002414_frag_10,ML00002414,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.060196
14062,validation_extract,ML00003263_frag_0,ML00003263,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.117514
14063,validation_extract,ML00003263_frag_1,ML00003263,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.117739
14064,validation_extract,ML00003263_frag_2,ML00003263,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.117968
14065,validation_extract,ML00003263_frag_3,ML00003263,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.118201
14066,validation_extract,ML00003263_frag_4,ML00003263,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:26.118632
14067,validation_extract,ML00003263_frag_5,ML00003263,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.119012
14068,validation_extract,ML00003263_frag_6,ML00003263,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.119224
14069,validation_extract,ML00003263_frag_7,ML00003263,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.119429
14070,validation_extract,ML00002785_frag_0,ML00002785,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.165591
14071,validation_extract,ML00002785_frag_1,ML00002785,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.165865
14072,validation_extract,ML00002785_frag_2,ML00002785,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.166115
14073,validation_extract,ML00002785_frag_3,ML00002785,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.166323
14074,validation_extract,ML00002785_frag_4,ML00002785,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.166527
14075,validation_extract,ML00002785_frag_5,ML00002785,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.166734
14076,validation_extract,ML00002785_frag_6,ML00002785,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:26.166947
14077,validation_extract,ML00002785_frag_7,ML00002785,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.167306
14078,validation_extract,ML00002785_frag_8,ML00002785,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.167516
14079,validation_extract,ML00002785_frag_9,ML00002785,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.167729
14080,validation_extract,ML00002785_frag_10,ML00002785,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.167939
14081,validation_extract,ML00002785_frag_11,ML00002785,,14,[14*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:26.168144
14082,validation_extract,ML00001605_frag_0,ML00001605,CHEMBL1269437,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.235881
14083,validation_extract,ML00001605_frag_1,ML00001605,CHEMBL1269437,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.236116
14084,validation_extract,ML00001605_frag_2,ML00001605,CHEMBL1269437,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.236329
14085,validation_extract,ML00001605_frag_3,ML00001605,CHEMBL1269437,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.236535
14086,validation_extract,ML00001605_frag_4,ML00001605,CHEMBL1269437,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.236744
14087,validation_extract,ML00001605_frag_5,ML00001605,CHEMBL1269437,7,[7*]OCCNC(C)=O,*OCCNC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:26.237014
14088,validation_extract,ML00001605_frag_6,ML00001605,CHEMBL1269437,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.237221
14089,validation_extract,ML00001605_frag_7,ML00001605,CHEMBL1269437,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.237422
14090,validation_extract,ML00001605_frag_8,ML00001605,CHEMBL1269437,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.237622
14091,validation_extract,ML00001605_frag_9,ML00001605,CHEMBL1269437,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.238004
14092,validation_extract,ML00001605_frag_10,ML00001605,CHEMBL1269437,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.238213
14093,validation_extract,ML00001605_frag_11,ML00001605,CHEMBL1269437,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:26.238565
14094,validation_extract,ML00001605_frag_12,ML00001605,CHEMBL1269437,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.238773
14095,validation_extract,ML00000950_frag_0,ML00000950,CHEMBL273466,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.301724
14096,validation_extract,ML00000950_frag_1,ML00000950,CHEMBL273466,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.301990
14097,validation_extract,ML00000950_frag_2,ML00000950,CHEMBL273466,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.302243
14098,validation_extract,ML00000950_frag_3,ML00000950,CHEMBL273466,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.302468
14099,validation_extract,ML00000950_frag_4,ML00000950,CHEMBL273466,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.302689
14100,validation_extract,ML00000950_frag_5,ML00000950,CHEMBL273466,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.302903
14101,validation_extract,ML00000950_frag_6,ML00000950,CHEMBL273466,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:26.303127
14102,validation_extract,ML00000950_frag_7,ML00000950,CHEMBL273466,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.303517
14103,validation_extract,ML00000950_frag_8,ML00000950,CHEMBL273466,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.303737
14104,validation_extract,ML00000950_frag_9,ML00000950,CHEMBL273466,13,[13*]OC(=O)N1CCOC1=O,*OC(=O)N1CCOC1=O,True,1,True,SINGLE,2026-03-19 06:56:26.304047
14105,validation_extract,ML00000950_frag_10,ML00000950,CHEMBL273466,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.304265
14106,validation_extract,ML00001694_frag_0,ML00001694,CHEMBL1097785,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.358436
14107,validation_extract,ML00001694_frag_1,ML00001694,CHEMBL1097785,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.358618
14108,validation_extract,ML00001694_frag_2,ML00001694,CHEMBL1097785,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.358789
14109,validation_extract,ML00001694_frag_3,ML00001694,CHEMBL1097785,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.358955
14110,validation_extract,ML00001694_frag_4,ML00001694,CHEMBL1097785,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.359120
14111,validation_extract,ML00007900_frag_0,ML00007900,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.392029
14112,validation_extract,ML00007900_frag_1,ML00007900,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.392197
14113,validation_extract,ML00003862_frag_0,ML00003862,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.419166
14114,validation_extract,ML00003862_frag_1,ML00003862,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.419396
14115,validation_extract,ML00003862_frag_2,ML00003862,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.419600
14116,validation_extract,ML00003862_frag_3,ML00003862,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.419805
14117,validation_extract,ML00003862_frag_4,ML00003862,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.420003
14118,validation_extract,ML00003862_frag_5,ML00003862,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.420203
14119,validation_extract,ML00003862_frag_6,ML00003862,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.420398
14120,validation_extract,ML00003862_frag_7,ML00003862,,10,[10*]OCCC,*OCCC,True,1,True,SINGLE,2026-03-19 06:56:26.420628
14121,validation_extract,ML00003862_frag_8,ML00003862,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.420821
14122,validation_extract,ML00003862_frag_9,ML00003862,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.421178
14123,validation_extract,ML00003862_frag_10,ML00003862,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.421381
14124,validation_extract,ML00003862_frag_11,ML00003862,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:26.421720
14125,validation_extract,ML00003862_frag_12,ML00003862,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.421921
14126,validation_extract,ML00004711_frag_0,ML00004711,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.484175
14127,validation_extract,ML00004711_frag_1,ML00004711,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.484434
14128,validation_extract,ML00004711_frag_2,ML00004711,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.484666
14129,validation_extract,ML00004711_frag_3,ML00004711,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.484895
14130,validation_extract,ML00004711_frag_4,ML00004711,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.485120
14131,validation_extract,ML00004711_frag_5,ML00004711,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:26.485508
14132,validation_extract,ML00004711_frag_6,ML00004711,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.485741
14133,validation_extract,ML00004711_frag_7,ML00004711,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.485973
14134,validation_extract,ML00004711_frag_8,ML00004711,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.486193
14135,validation_extract,ML00004711_frag_9,ML00004711,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.486576
14136,validation_extract,ML00004711_frag_10,ML00004711,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.486805
14137,validation_extract,ML00004711_frag_11,ML00004711,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:26.487234
14138,validation_extract,ML00004711_frag_12,ML00004711,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.487466
14139,validation_extract,ML00000009_frag_0,ML00000009,CHEMBL532,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.549857
14140,validation_extract,ML00000009_frag_1,ML00000009,CHEMBL532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.550070
14141,validation_extract,ML00000009_frag_2,ML00000009,CHEMBL532,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.550268
14142,validation_extract,ML00000009_frag_3,ML00000009,CHEMBL532,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.550469
14143,validation_extract,ML00000009_frag_4,ML00000009,CHEMBL532,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.550660
14144,validation_extract,ML00000009_frag_5,ML00000009,CHEMBL532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.550854
14145,validation_extract,ML00000009_frag_6,ML00000009,CHEMBL532,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.551048
14146,validation_extract,ML00000009_frag_7,ML00000009,CHEMBL532,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.551237
14147,validation_extract,ML00000009_frag_8,ML00000009,CHEMBL532,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.551423
14148,validation_extract,ML00000009_frag_9,ML00000009,CHEMBL532,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.551773
14149,validation_extract,ML00000009_frag_10,ML00000009,CHEMBL532,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.551968
14150,validation_extract,ML00000009_frag_11,ML00000009,CHEMBL532,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:26.552303
14151,validation_extract,ML00000009_frag_12,ML00000009,CHEMBL532,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.552499
14152,validation_extract,ML00002394_frag_0,ML00002394,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.613746
14153,validation_extract,ML00002394_frag_1,ML00002394,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.613967
14154,validation_extract,ML00002394_frag_2,ML00002394,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.614173
14155,validation_extract,ML00002394_frag_3,ML00002394,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.614372
14156,validation_extract,ML00002394_frag_4,ML00002394,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.614569
14157,validation_extract,ML00002394_frag_5,ML00002394,,7,[7*]=NOC/C=C/c1cccc(C2OCCO2)c1,*=NOC/C=C/c1cccc(C2OCCO2)c1,True,1,True,DOUBLE,2026-03-19 06:56:26.614987
14158,validation_extract,ML00002394_frag_6,ML00002394,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.615196
14159,validation_extract,ML00002394_frag_7,ML00002394,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.615399
14160,validation_extract,ML00002394_frag_8,ML00002394,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:26.615608
14161,validation_extract,ML00002394_frag_9,ML00002394,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.615958
14162,validation_extract,ML00002394_frag_10,ML00002394,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.616163
14163,validation_extract,ML00002394_frag_11,ML00002394,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.616362
14164,validation_extract,ML00002394_frag_12,ML00002394,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.616556
14165,validation_extract,ML00007906_frag_0,ML00007906,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.675557
14166,validation_extract,ML00007906_frag_1,ML00007906,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.675720
14167,validation_extract,ML00001741_frag_0,ML00001741,CHEMBL1099196,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.699980
14168,validation_extract,ML00001741_frag_1,ML00001741,CHEMBL1099196,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.700158
14169,validation_extract,ML00001741_frag_2,ML00001741,CHEMBL1099196,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.700334
14170,validation_extract,ML00001741_frag_3,ML00001741,CHEMBL1099196,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.700502
14171,validation_extract,ML00001741_frag_4,ML00001741,CHEMBL1099196,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.700660
14172,validation_extract,ML00006167_frag_0,ML00006167,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.737733
14173,validation_extract,ML00006167_frag_1,ML00006167,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.737992
14174,validation_extract,ML00006167_frag_2,ML00006167,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.738231
14175,validation_extract,ML00006167_frag_3,ML00006167,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.738464
14176,validation_extract,ML00006167_frag_4,ML00006167,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.738688
14177,validation_extract,ML00006167_frag_5,ML00006167,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.738911
14178,validation_extract,ML00006167_frag_6,ML00006167,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:26.739388
14179,validation_extract,ML00006167_frag_7,ML00006167,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.739775
14180,validation_extract,ML00006167_frag_8,ML00006167,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.740008
14181,validation_extract,ML00006167_frag_9,ML00006167,,13,[13*]OC(=O)N(CC)CC,*OC(=O)N(CC)CC,True,1,True,SINGLE,2026-03-19 06:56:26.740300
14182,validation_extract,ML00006167_frag_10,ML00006167,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.740523
14183,validation_extract,ML00005718_frag_0,ML00005718,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.796863
14184,validation_extract,ML00005718_frag_1,ML00005718,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.797116
14185,validation_extract,ML00005718_frag_2,ML00005718,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.797349
14186,validation_extract,ML00005718_frag_3,ML00005718,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.797571
14187,validation_extract,ML00005718_frag_4,ML00005718,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.797887
14188,validation_extract,ML00005718_frag_5,ML00005718,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.798166
14189,validation_extract,ML00005718_frag_6,ML00005718,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.798533
14190,validation_extract,ML00005718_frag_7,ML00005718,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.798751
14191,validation_extract,ML00005718_frag_8,ML00005718,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.798993
14192,validation_extract,ML00003220_frag_0,ML00003220,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.847745
14193,validation_extract,ML00003220_frag_1,ML00003220,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.847980
14194,validation_extract,ML00003220_frag_2,ML00003220,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.848196
14195,validation_extract,ML00003220_frag_3,ML00003220,,7,[7*]=NOCC#Cc1ccnc2ccccc12,*=NOCC#Cc1ccnc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:56:26.848611
14196,validation_extract,ML00003220_frag_4,ML00003220,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.848823
14197,validation_extract,ML00003220_frag_5,ML00003220,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.849026
14198,validation_extract,ML00003220_frag_6,ML00003220,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:26.849241
14199,validation_extract,ML00003220_frag_7,ML00003220,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.849596
14200,validation_extract,ML00003220_frag_8,ML00003220,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.849803
14201,validation_extract,ML00003220_frag_9,ML00003220,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.850008
14202,validation_extract,ML00003220_frag_10,ML00003220,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.850209
14203,validation_extract,ML00001528_frag_0,ML00001528,CHEMBL373669,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:26.906844
14204,validation_extract,ML00001528_frag_1,ML00001528,CHEMBL373669,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.907118
14205,validation_extract,ML00001528_frag_2,ML00001528,CHEMBL373669,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.907383
14206,validation_extract,ML00001528_frag_3,ML00001528,CHEMBL373669,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.907634
14207,validation_extract,ML00001528_frag_4,ML00001528,CHEMBL373669,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.907882
14208,validation_extract,ML00001528_frag_5,ML00001528,CHEMBL373669,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:26.908131
14209,validation_extract,ML00001528_frag_6,ML00001528,CHEMBL373669,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.908374
14210,validation_extract,ML00001528_frag_7,ML00001528,CHEMBL373669,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.908617
14211,validation_extract,ML00001528_frag_8,ML00001528,CHEMBL373669,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:26.908877
14212,validation_extract,ML00001528_frag_9,ML00001528,CHEMBL373669,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:26.909292
14213,validation_extract,ML00001528_frag_10,ML00001528,CHEMBL373669,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.909547
14214,validation_extract,ML00001528_frag_11,ML00001528,CHEMBL373669,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCC2=CC3=Cc4c(C)cc(C)n4[B-](F)(F)[N+]3=C2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCC2=CC3=Cc4c(C)cc(C)n4[B-](F)(F)[N+]3=C2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:26.910261
14215,validation_extract,ML00001528_frag_12,ML00001528,CHEMBL373669,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.910528
14216,validation_extract,ML00001820_frag_0,ML00001820,CHEMBL3891314,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:26.970260
14217,validation_extract,ML00001820_frag_1,ML00001820,CHEMBL3891314,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.970420
14218,validation_extract,ML00001820_frag_2,ML00001820,CHEMBL3891314,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:26.970564
14219,validation_extract,ML00009520_frag_0,ML00009520,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.000374
14220,validation_extract,ML00009520_frag_1,ML00009520,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.000589
14221,validation_extract,ML00009520_frag_2,ML00009520,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.000784
14222,validation_extract,ML00009520_frag_3,ML00009520,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.000980
14223,validation_extract,ML00009520_frag_4,ML00009520,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.001167
14224,validation_extract,ML00009520_frag_5,ML00009520,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.001356
14225,validation_extract,ML00009520_frag_6,ML00009520,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.001546
14226,validation_extract,ML00009520_frag_7,ML00009520,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.001738
14227,validation_extract,ML00009520_frag_8,ML00009520,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.001923
14228,validation_extract,ML00009520_frag_9,ML00009520,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.002276
14229,validation_extract,ML00009520_frag_10,ML00009520,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.002473
14230,validation_extract,ML00004744_frag_0,ML00004744,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.058033
14231,validation_extract,ML00004744_frag_1,ML00004744,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.058331
14232,validation_extract,ML00004744_frag_2,ML00004744,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.058613
14233,validation_extract,ML00004744_frag_3,ML00004744,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.058848
14234,validation_extract,ML00004744_frag_4,ML00004744,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.059084
14235,validation_extract,ML00004744_frag_5,ML00004744,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.059316
14236,validation_extract,ML00004744_frag_6,ML00004744,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.059560
14237,validation_extract,ML00004744_frag_7,ML00004744,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.059953
14238,validation_extract,ML00004744_frag_8,ML00004744,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.060191
14239,validation_extract,ML00004744_frag_9,ML00004744,,13,[13*]OC(=O)Cc1ccc2c(c1)OCO2,*OC(=O)Cc1ccc2c(c1)OCO2,True,1,True,SINGLE,2026-03-19 06:56:27.060591
14240,validation_extract,ML00004744_frag_10,ML00004744,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.060833
14241,validation_extract,ML00001566_frag_0,ML00001566,CHEMBL1269449,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.116728
14242,validation_extract,ML00001566_frag_1,ML00001566,CHEMBL1269449,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.116956
14243,validation_extract,ML00001566_frag_2,ML00001566,CHEMBL1269449,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.117168
14244,validation_extract,ML00001566_frag_3,ML00001566,CHEMBL1269449,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.117375
14245,validation_extract,ML00001566_frag_4,ML00001566,CHEMBL1269449,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.117580
14246,validation_extract,ML00001566_frag_5,ML00001566,CHEMBL1269449,7,[7*]OCc1cc(C)on1,*OCc1cc(C)on1,True,1,True,SINGLE,2026-03-19 06:56:27.117891
14247,validation_extract,ML00001566_frag_6,ML00001566,CHEMBL1269449,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.118102
14248,validation_extract,ML00001566_frag_7,ML00001566,CHEMBL1269449,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.118307
14249,validation_extract,ML00001566_frag_8,ML00001566,CHEMBL1269449,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.118508
14250,validation_extract,ML00001566_frag_9,ML00001566,CHEMBL1269449,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.118892
14251,validation_extract,ML00001566_frag_10,ML00001566,CHEMBL1269449,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.119102
14252,validation_extract,ML00001566_frag_11,ML00001566,CHEMBL1269449,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:27.119451
14253,validation_extract,ML00001566_frag_12,ML00001566,CHEMBL1269449,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.119658
14254,validation_extract,ML00002777_frag_0,ML00002777,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.180337
14255,validation_extract,ML00002777_frag_1,ML00002777,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:27.180569
14256,validation_extract,ML00002777_frag_2,ML00002777,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.180847
14257,validation_extract,ML00002777_frag_3,ML00002777,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.181057
14258,validation_extract,ML00002777_frag_4,ML00002777,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.181258
14259,validation_extract,ML00002777_frag_5,ML00002777,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.181455
14260,validation_extract,ML00002777_frag_6,ML00002777,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.181670
14261,validation_extract,ML00002777_frag_7,ML00002777,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.182029
14262,validation_extract,ML00002777_frag_8,ML00002777,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.182235
14263,validation_extract,ML00002777_frag_9,ML00002777,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.182434
14264,validation_extract,ML00002777_frag_10,ML00002777,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.182631
14265,validation_extract,ML00010818_frag_0,ML00010818,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.235442
14266,validation_extract,ML00010818_frag_1,ML00010818,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.235627
14267,validation_extract,ML00002169_frag_0,ML00002169,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.273531
14268,validation_extract,ML00002169_frag_1,ML00002169,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.273806
14269,validation_extract,ML00002169_frag_2,ML00002169,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.274066
14270,validation_extract,ML00002169_frag_3,ML00002169,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.274275
14271,validation_extract,ML00002169_frag_4,ML00002169,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.274483
14272,validation_extract,ML00002169_frag_5,ML00002169,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.274687
14273,validation_extract,ML00002169_frag_6,ML00002169,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.274901
14274,validation_extract,ML00002169_frag_7,ML00002169,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.275264
14275,validation_extract,ML00002169_frag_8,ML00002169,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.275477
14276,validation_extract,ML00002169_frag_9,ML00002169,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.275681
14277,validation_extract,ML00002169_frag_10,ML00002169,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.275884
14278,validation_extract,ML00010250_frag_0,ML00010250,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.336323
14279,validation_extract,ML00010250_frag_1,ML00010250,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.336511
14280,validation_extract,ML00009210_frag_0,ML00009210,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.368273
14281,validation_extract,ML00009210_frag_1,ML00009210,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.368473
14282,validation_extract,ML00009210_frag_2,ML00009210,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.368660
14283,validation_extract,ML00009210_frag_3,ML00009210,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.368840
14284,validation_extract,ML00009210_frag_4,ML00009210,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.369018
14285,validation_extract,ML00009210_frag_5,ML00009210,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.369199
14286,validation_extract,ML00009210_frag_6,ML00009210,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.369377
14287,validation_extract,ML00009210_frag_7,ML00009210,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.369553
14288,validation_extract,ML00009210_frag_8,ML00009210,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.369742
14289,validation_extract,ML00009210_frag_9,ML00009210,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:27.370074
14290,validation_extract,ML00009210_frag_10,ML00009210,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.370259
14291,validation_extract,ML00009210_frag_11,ML00009210,,13,[13*]OC(=O)CC#N,*OC(=O)CC#N,True,1,True,SINGLE,2026-03-19 06:56:27.370493
14292,validation_extract,ML00009210_frag_12,ML00009210,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.370669
14293,validation_extract,ML00009742_frag_0,ML00009742,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.432833
14294,validation_extract,ML00009742_frag_1,ML00009742,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.433037
14295,validation_extract,ML00009742_frag_2,ML00009742,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.433224
14296,validation_extract,ML00009742_frag_3,ML00009742,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.433407
14297,validation_extract,ML00009742_frag_4,ML00009742,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.433588
14298,validation_extract,ML00009742_frag_5,ML00009742,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.433768
14299,validation_extract,ML00009742_frag_6,ML00009742,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.433949
14300,validation_extract,ML00009742_frag_7,ML00009742,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.434292
14301,validation_extract,ML00009742_frag_8,ML00009742,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.434479
14302,validation_extract,ML00009742_frag_9,ML00009742,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:27.434801
14303,validation_extract,ML00009742_frag_10,ML00009742,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.434989
14304,validation_extract,ML00010768_frag_0,ML00010768,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.489208
14305,validation_extract,ML00010768_frag_1,ML00010768,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.489398
14306,validation_extract,ML00010768_frag_2,ML00010768,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.489577
14307,validation_extract,ML00010768_frag_3,ML00010768,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.489747
14308,validation_extract,ML00010768_frag_4,ML00010768,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.489921
14309,validation_extract,ML00010768_frag_5,ML00010768,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.490090
14310,validation_extract,ML00010768_frag_6,ML00010768,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.490256
14311,validation_extract,ML00010768_frag_7,ML00010768,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.490425
14312,validation_extract,ML00010768_frag_8,ML00010768,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.490591
14313,validation_extract,ML00010768_frag_9,ML00010768,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C(C)=O)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C(C)=O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.490941
14314,validation_extract,ML00010768_frag_10,ML00010768,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.491123
14315,validation_extract,ML00010768_frag_11,ML00010768,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.491301
14316,validation_extract,ML00010768_frag_12,ML00010768,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.491467
14317,validation_extract,ML00006577_frag_0,ML00006577,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.552023
14318,validation_extract,ML00006577_frag_1,ML00006577,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.552264
14319,validation_extract,ML00006577_frag_2,ML00006577,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.552487
14320,validation_extract,ML00006577_frag_3,ML00006577,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.552709
14321,validation_extract,ML00006577_frag_4,ML00006577,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.552929
14322,validation_extract,ML00006577_frag_5,ML00006577,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.553144
14323,validation_extract,ML00006577_frag_6,ML00006577,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.553357
14324,validation_extract,ML00006577_frag_7,ML00006577,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.553570
14325,validation_extract,ML00006577_frag_8,ML00006577,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.553797
14326,validation_extract,ML00006577_frag_9,ML00006577,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.554169
14327,validation_extract,ML00006577_frag_10,ML00006577,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.554392
14328,validation_extract,ML00006577_frag_11,ML00006577,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:27.554895
14329,validation_extract,ML00006577_frag_12,ML00006577,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.555120
14330,validation_extract,ML00006571_frag_0,ML00006571,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.617301
14331,validation_extract,ML00006571_frag_1,ML00006571,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.617532
14332,validation_extract,ML00006571_frag_2,ML00006571,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.617752
14333,validation_extract,ML00006571_frag_3,ML00006571,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.617970
14334,validation_extract,ML00006571_frag_4,ML00006571,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.618189
14335,validation_extract,ML00006571_frag_5,ML00006571,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.618412
14336,validation_extract,ML00006571_frag_6,ML00006571,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.618635
14337,validation_extract,ML00006571_frag_7,ML00006571,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.618855
14338,validation_extract,ML00006571_frag_8,ML00006571,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.619088
14339,validation_extract,ML00006571_frag_9,ML00006571,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.619474
14340,validation_extract,ML00006571_frag_10,ML00006571,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.619698
14341,validation_extract,ML00006571_frag_11,ML00006571,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccc(O)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccc(O)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:27.620210
14342,validation_extract,ML00006571_frag_12,ML00006571,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.620430
14343,validation_extract,ML00001411_frag_0,ML00001411,CHEMBL1774286,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.691201
14344,validation_extract,ML00001411_frag_1,ML00001411,CHEMBL1774286,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.691424
14345,validation_extract,ML00001411_frag_2,ML00001411,CHEMBL1774286,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.691628
14346,validation_extract,ML00001411_frag_3,ML00001411,CHEMBL1774286,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.691825
14347,validation_extract,ML00001411_frag_4,ML00001411,CHEMBL1774286,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.692018
14348,validation_extract,ML00001411_frag_5,ML00001411,CHEMBL1774286,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:27.692248
14349,validation_extract,ML00001411_frag_6,ML00001411,CHEMBL1774286,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.692442
14350,validation_extract,ML00001411_frag_7,ML00001411,CHEMBL1774286,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.692635
14351,validation_extract,ML00001411_frag_8,ML00001411,CHEMBL1774286,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.692827
14352,validation_extract,ML00001411_frag_9,ML00001411,CHEMBL1774286,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.693183
14353,validation_extract,ML00001411_frag_10,ML00001411,CHEMBL1774286,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.693380
14354,validation_extract,ML00001411_frag_11,ML00001411,CHEMBL1774286,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:27.693719
14355,validation_extract,ML00001411_frag_12,ML00001411,CHEMBL1774286,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.693915
14356,validation_extract,ML00001891_frag_0,ML00001891,CHEMBL549289,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.755245
14357,validation_extract,ML00001891_frag_1,ML00001891,CHEMBL549289,7,[7*]SC(C)=O,*SC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:27.755461
14358,validation_extract,ML00001891_frag_2,ML00001891,CHEMBL549289,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.755637
14359,validation_extract,ML00002319_frag_0,ML00002319,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.786212
14360,validation_extract,ML00002319_frag_1,ML00002319,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.786436
14361,validation_extract,ML00002319_frag_2,ML00002319,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:27.786651
14362,validation_extract,ML00002319_frag_3,ML00002319,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.786867
14363,validation_extract,ML00002319_frag_4,ML00002319,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.787070
14364,validation_extract,ML00002319_frag_5,ML00002319,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.787274
14365,validation_extract,ML00002319_frag_6,ML00002319,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.787472
14366,validation_extract,ML00002319_frag_7,ML00002319,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.787671
14367,validation_extract,ML00002319_frag_8,ML00002319,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.787880
14368,validation_extract,ML00002319_frag_9,ML00002319,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.788241
14369,validation_extract,ML00002319_frag_10,ML00002319,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.788449
14370,validation_extract,ML00002319_frag_11,ML00002319,,13,[13*]OC(=O)NCCc1ccc(OC)c(OC)c1,*OC(=O)NCCc1ccc(OC)c(OC)c1,True,1,True,SINGLE,2026-03-19 06:56:27.788829
14371,validation_extract,ML00002319_frag_12,ML00002319,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.789035
14372,validation_extract,ML00001659_frag_0,ML00001659,CHEMBL288396,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.866193
14373,validation_extract,ML00001659_frag_1,ML00001659,CHEMBL288396,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.866452
14374,validation_extract,ML00001659_frag_2,ML00001659,CHEMBL288396,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.866704
14375,validation_extract,ML00001659_frag_3,ML00001659,CHEMBL288396,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.866918
14376,validation_extract,ML00001659_frag_4,ML00001659,CHEMBL288396,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.867131
14377,validation_extract,ML00001659_frag_5,ML00001659,CHEMBL288396,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.867348
14378,validation_extract,ML00001659_frag_6,ML00001659,CHEMBL288396,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.867572
14379,validation_extract,ML00001659_frag_7,ML00001659,CHEMBL288396,11,[11*]OC1O[C@H](C)C[C@H](NC)[C@H]1O,*OC1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.867934
14380,validation_extract,ML00001659_frag_8,ML00001659,CHEMBL288396,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.868153
14381,validation_extract,ML00001659_frag_9,ML00001659,CHEMBL288396,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:27.868519
14382,validation_extract,ML00001659_frag_10,ML00001659,CHEMBL288396,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.868796
14383,validation_extract,ML00005943_frag_0,ML00005943,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.924334
14384,validation_extract,ML00005943_frag_1,ML00005943,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:27.924583
14385,validation_extract,ML00005943_frag_2,ML00005943,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.924887
14386,validation_extract,ML00005943_frag_3,ML00005943,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.925102
14387,validation_extract,ML00005943_frag_4,ML00005943,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.925312
14388,validation_extract,ML00005943_frag_5,ML00005943,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.925526
14389,validation_extract,ML00005943_frag_6,ML00005943,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.925748
14390,validation_extract,ML00005943_frag_7,ML00005943,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.926130
14391,validation_extract,ML00005943_frag_8,ML00005943,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.926351
14392,validation_extract,ML00005943_frag_9,ML00005943,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.926561
14393,validation_extract,ML00005943_frag_10,ML00005943,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.926766
14394,validation_extract,ML00003160_frag_0,ML00003160,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:27.981482
14395,validation_extract,ML00003160_frag_1,ML00003160,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.981782
14396,validation_extract,ML00003160_frag_2,ML00003160,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.981992
14397,validation_extract,ML00003160_frag_3,ML00003160,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.982195
14398,validation_extract,ML00003160_frag_4,ML00003160,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.982393
14399,validation_extract,ML00003160_frag_5,ML00003160,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:27.982610
14400,validation_extract,ML00003160_frag_6,ML00003160,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:27.982962
14401,validation_extract,ML00003160_frag_7,ML00003160,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.983169
14402,validation_extract,ML00003160_frag_8,ML00003160,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:27.983368
14403,validation_extract,ML00003160_frag_9,ML00003160,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:27.983567
14404,validation_extract,ML00003767_frag_0,ML00003767,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.035378
14405,validation_extract,ML00003767_frag_1,ML00003767,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.035585
14406,validation_extract,ML00003767_frag_2,ML00003767,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.035783
14407,validation_extract,ML00003767_frag_3,ML00003767,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.035970
14408,validation_extract,ML00003767_frag_4,ML00003767,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.036169
14409,validation_extract,ML00003767_frag_5,ML00003767,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.036359
14410,validation_extract,ML00003767_frag_6,ML00003767,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.036548
14411,validation_extract,ML00003767_frag_7,ML00003767,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.036734
14412,validation_extract,ML00003767_frag_8,ML00003767,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:28.036930
14413,validation_extract,ML00003767_frag_9,ML00003767,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.037272
14414,validation_extract,ML00003767_frag_10,ML00003767,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.037464
14415,validation_extract,ML00003767_frag_11,ML00003767,,13,[13*]OC(=O)c1cccc(OC)c1,*OC(=O)c1cccc(OC)c1,True,1,True,SINGLE,2026-03-19 06:56:28.037781
14416,validation_extract,ML00003767_frag_12,ML00003767,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.037970
14417,validation_extract,ML00004704_frag_0,ML00004704,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.099148
14418,validation_extract,ML00004704_frag_1,ML00004704,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.099401
14419,validation_extract,ML00004704_frag_2,ML00004704,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.099641
14420,validation_extract,ML00004704_frag_3,ML00004704,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.099875
14421,validation_extract,ML00004704_frag_4,ML00004704,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.100104
14422,validation_extract,ML00004704_frag_5,ML00004704,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.100337
14423,validation_extract,ML00004704_frag_6,ML00004704,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.100575
14424,validation_extract,ML00004704_frag_7,ML00004704,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.100807
14425,validation_extract,ML00004704_frag_8,ML00004704,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:28.101048
14426,validation_extract,ML00004704_frag_9,ML00004704,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:56:28.101641
14427,validation_extract,ML00004704_frag_10,ML00004704,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.101887
14428,validation_extract,ML00004704_frag_11,ML00004704,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:28.102241
14429,validation_extract,ML00004704_frag_12,ML00004704,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.102476
14430,validation_extract,ML00010556_frag_0,ML00010556,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.163794
14431,validation_extract,ML00010556_frag_1,ML00010556,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.164003
14432,validation_extract,ML00010556_frag_2,ML00010556,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.164200
14433,validation_extract,ML00010556_frag_3,ML00010556,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.164382
14434,validation_extract,ML00010556_frag_4,ML00010556,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.164558
14435,validation_extract,ML00010556_frag_5,ML00010556,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.164735
14436,validation_extract,ML00010556_frag_6,ML00010556,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:28.164918
14437,validation_extract,ML00010556_frag_7,ML00010556,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.165249
14438,validation_extract,ML00010556_frag_8,ML00010556,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.165431
14439,validation_extract,ML00010556_frag_9,ML00010556,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.165604
14440,validation_extract,ML00000035_frag_0,ML00000035,CHEMBL4099337,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.215009
14441,validation_extract,ML00000035_frag_1,ML00000035,CHEMBL4099337,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.215183
14442,validation_extract,ML00000035_frag_2,ML00000035,CHEMBL4099337,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.215344
14443,validation_extract,ML00000035_frag_3,ML00000035,CHEMBL4099337,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.215497
14444,validation_extract,ML00010606_frag_0,ML00010606,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.246563
14445,validation_extract,ML00010606_frag_1,ML00010606,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.246746
14446,validation_extract,ML00002818_frag_0,ML00002818,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.272257
14447,validation_extract,ML00002818_frag_1,ML00002818,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.272530
14448,validation_extract,ML00002818_frag_2,ML00002818,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.272784
14449,validation_extract,ML00002818_frag_3,ML00002818,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.272990
14450,validation_extract,ML00002818_frag_4,ML00002818,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.273192
14451,validation_extract,ML00002818_frag_5,ML00002818,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.273393
14452,validation_extract,ML00002818_frag_6,ML00002818,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:28.273606
14453,validation_extract,ML00002818_frag_7,ML00002818,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.273965
14454,validation_extract,ML00002818_frag_8,ML00002818,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.274169
14455,validation_extract,ML00002818_frag_9,ML00002818,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.274370
14456,validation_extract,ML00002818_frag_10,ML00002818,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.274569
14457,validation_extract,ML00004593_frag_0,ML00004593,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.329580
14458,validation_extract,ML00004593_frag_1,ML00004593,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.329841
14459,validation_extract,ML00004593_frag_2,ML00004593,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.330092
14460,validation_extract,ML00004593_frag_3,ML00004593,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.330336
14461,validation_extract,ML00004593_frag_4,ML00004593,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.330581
14462,validation_extract,ML00004593_frag_5,ML00004593,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.330825
14463,validation_extract,ML00004593_frag_6,ML00004593,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.331070
14464,validation_extract,ML00004593_frag_7,ML00004593,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.331313
14465,validation_extract,ML00004593_frag_8,ML00004593,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.331550
14466,validation_extract,ML00004593_frag_9,ML00004593,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.331960
14467,validation_extract,ML00004593_frag_10,ML00004593,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.332207
14468,validation_extract,ML00004593_frag_11,ML00004593,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2ccc3c(=O)c(C(=O)O)cn(C)c3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2ccc3c(=O)c(C(=O)O)cn(C)c3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:28.332892
14469,validation_extract,ML00004593_frag_12,ML00004593,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.333152
14470,validation_extract,ML00009202_frag_0,ML00009202,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.396114
14471,validation_extract,ML00009202_frag_1,ML00009202,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.396314
14472,validation_extract,ML00009202_frag_2,ML00009202,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.396499
14473,validation_extract,ML00009202_frag_3,ML00009202,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.396681
14474,validation_extract,ML00009202_frag_4,ML00009202,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.396859
14475,validation_extract,ML00009202_frag_5,ML00009202,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:28.397056
14476,validation_extract,ML00009202_frag_6,ML00009202,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.397232
14477,validation_extract,ML00009202_frag_7,ML00009202,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.397409
14478,validation_extract,ML00009202_frag_8,ML00009202,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.397758
14479,validation_extract,ML00009202_frag_9,ML00009202,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.397943
14480,validation_extract,ML00009202_frag_10,ML00009202,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.398135
14481,validation_extract,ML00007709_frag_0,ML00007709,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.457787
14482,validation_extract,ML00007709_frag_1,ML00007709,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.457980
14483,validation_extract,ML00005365_frag_0,ML00005365,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.487465
14484,validation_extract,ML00005365_frag_1,ML00005365,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.487755
14485,validation_extract,ML00005365_frag_2,ML00005365,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.488031
14486,validation_extract,ML00005365_frag_3,ML00005365,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.488291
14487,validation_extract,ML00005365_frag_4,ML00005365,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.488548
14488,validation_extract,ML00005365_frag_5,ML00005365,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.488803
14489,validation_extract,ML00005365_frag_6,ML00005365,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:28.489070
14490,validation_extract,ML00005365_frag_7,ML00005365,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.489488
14491,validation_extract,ML00005365_frag_8,ML00005365,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.489750
14492,validation_extract,ML00005365_frag_9,ML00005365,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:28.490520
14493,validation_extract,ML00005365_frag_10,ML00005365,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.490798
14494,validation_extract,ML00008704_frag_0,ML00008704,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:28.544911
14495,validation_extract,ML00008704_frag_1,ML00008704,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.545071
14496,validation_extract,ML00005423_frag_0,ML00005423,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.573020
14497,validation_extract,ML00005423_frag_1,ML00005423,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.573292
14498,validation_extract,ML00005423_frag_2,ML00005423,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.573546
14499,validation_extract,ML00005423_frag_3,ML00005423,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.573799
14500,validation_extract,ML00005423_frag_4,ML00005423,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.574048
14501,validation_extract,ML00005423_frag_5,ML00005423,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:28.574431
14502,validation_extract,ML00005423_frag_6,ML00005423,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.574686
14503,validation_extract,ML00005423_frag_7,ML00005423,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.574936
14504,validation_extract,ML00005423_frag_8,ML00005423,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.575180
14505,validation_extract,ML00005423_frag_9,ML00005423,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:28.575760
14506,validation_extract,ML00005423_frag_10,ML00005423,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.576020
14507,validation_extract,ML00005423_frag_11,ML00005423,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:28.576439
14508,validation_extract,ML00005423_frag_12,ML00005423,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.576691
14509,validation_extract,ML00008342_frag_0,ML00008342,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.636317
14510,validation_extract,ML00008342_frag_1,ML00008342,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.636490
14511,validation_extract,ML00001805_frag_0,ML00001805,CHEMBL560924,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.661017
14512,validation_extract,ML00001805_frag_1,ML00001805,CHEMBL560924,11,[11*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:28.661229
14513,validation_extract,ML00006890_frag_0,ML00006890,,3,[3*]C=Cc1csc(C)n1,*C=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:56:28.685426
14514,validation_extract,ML00006890_frag_1,ML00006890,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.685605
14515,validation_extract,ML00006890_frag_2,ML00006890,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.685763
14516,validation_extract,ML00006890_frag_3,ML00006890,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.685912
14517,validation_extract,ML00006890_frag_4,ML00006890,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.686064
14518,validation_extract,ML00001086_frag_0,ML00001086,CHEMBL3827713,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.719583
14519,validation_extract,ML00001086_frag_1,ML00001086,CHEMBL3827713,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.719748
14520,validation_extract,ML00009455_frag_0,ML00009455,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.766435
14521,validation_extract,ML00009455_frag_1,ML00009455,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.766645
14522,validation_extract,ML00009455_frag_2,ML00009455,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.766834
14523,validation_extract,ML00009455_frag_3,ML00009455,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.767019
14524,validation_extract,ML00009455_frag_4,ML00009455,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.767206
14525,validation_extract,ML00009455_frag_5,ML00009455,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.767390
14526,validation_extract,ML00009455_frag_6,ML00009455,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.767573
14527,validation_extract,ML00009455_frag_7,ML00009455,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.767753
14528,validation_extract,ML00009455_frag_8,ML00009455,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.768095
14529,validation_extract,ML00009455_frag_9,ML00009455,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.768289
14530,validation_extract,ML00009455_frag_10,ML00009455,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:28.768623
14531,validation_extract,ML00009544_frag_0,ML00009544,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.823719
14532,validation_extract,ML00009544_frag_1,ML00009544,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.823923
14533,validation_extract,ML00009544_frag_2,ML00009544,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.824116
14534,validation_extract,ML00009544_frag_3,ML00009544,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.824303
14535,validation_extract,ML00009544_frag_4,ML00009544,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.824491
14536,validation_extract,ML00009544_frag_5,ML00009544,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.824675
14537,validation_extract,ML00009544_frag_6,ML00009544,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.824859
14538,validation_extract,ML00009544_frag_7,ML00009544,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.825038
14539,validation_extract,ML00009544_frag_8,ML00009544,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:28.825354
14540,validation_extract,ML00009544_frag_9,ML00009544,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.825543
14541,validation_extract,ML00009544_frag_10,ML00009544,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:28.825845
14542,validation_extract,ML00009544_frag_11,ML00009544,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.826034
14543,validation_extract,ML00003742_frag_0,ML00003742,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.883078
14544,validation_extract,ML00003742_frag_1,ML00003742,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.883291
14545,validation_extract,ML00003742_frag_2,ML00003742,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.883486
14546,validation_extract,ML00003742_frag_3,ML00003742,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.883674
14547,validation_extract,ML00003742_frag_4,ML00003742,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.883864
14548,validation_extract,ML00003742_frag_5,ML00003742,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:28.884210
14549,validation_extract,ML00003742_frag_6,ML00003742,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.884407
14550,validation_extract,ML00003742_frag_7,ML00003742,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.884599
14551,validation_extract,ML00003742_frag_8,ML00003742,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.884789
14552,validation_extract,ML00003742_frag_9,ML00003742,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.885128
14553,validation_extract,ML00003742_frag_10,ML00003742,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.885318
14554,validation_extract,ML00003742_frag_11,ML00003742,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.885503
14555,validation_extract,ML00003742_frag_12,ML00003742,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.885694
14556,validation_extract,ML00002480_frag_0,ML00002480,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:28.952324
14557,validation_extract,ML00002480_frag_1,ML00002480,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.952539
14558,validation_extract,ML00002480_frag_2,ML00002480,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.952734
14559,validation_extract,ML00002480_frag_3,ML00002480,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:28.952928
14560,validation_extract,ML00002480_frag_4,ML00002480,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.953120
14561,validation_extract,ML00002480_frag_5,ML00002480,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.953311
14562,validation_extract,ML00002480_frag_6,ML00002480,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.953499
14563,validation_extract,ML00002480_frag_7,ML00002480,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.953687
14564,validation_extract,ML00002480_frag_8,ML00002480,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:28.954077
14565,validation_extract,ML00002480_frag_9,ML00002480,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:28.954424
14566,validation_extract,ML00002480_frag_10,ML00002480,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.954626
14567,validation_extract,ML00002480_frag_11,ML00002480,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:28.954819
14568,validation_extract,ML00002480_frag_12,ML00002480,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:28.955005
14569,validation_extract,ML00005809_frag_0,ML00005809,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.014538
14570,validation_extract,ML00005809_frag_1,ML00005809,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.014758
14571,validation_extract,ML00005809_frag_2,ML00005809,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.014959
14572,validation_extract,ML00005809_frag_3,ML00005809,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.015154
14573,validation_extract,ML00005809_frag_4,ML00005809,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.015348
14574,validation_extract,ML00005809_frag_5,ML00005809,,7,[7*]=NOC1CCCN(CCCc2ccccc2)C1,*=NOC1CCCN(CCCc2ccccc2)C1,True,1,True,DOUBLE,2026-03-19 06:56:29.015765
14575,validation_extract,ML00005809_frag_6,ML00005809,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.015969
14576,validation_extract,ML00005809_frag_7,ML00005809,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.016165
14577,validation_extract,ML00005809_frag_8,ML00005809,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.016372
14578,validation_extract,ML00005809_frag_9,ML00005809,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.016719
14579,validation_extract,ML00005809_frag_10,ML00005809,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.016918
14580,validation_extract,ML00005809_frag_11,ML00005809,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.017112
14581,validation_extract,ML00005809_frag_12,ML00005809,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.017311
14582,validation_extract,ML00003882_frag_0,ML00003882,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.077556
14583,validation_extract,ML00003882_frag_1,ML00003882,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.077769
14584,validation_extract,ML00003882_frag_2,ML00003882,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.077965
14585,validation_extract,ML00003882_frag_3,ML00003882,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.078156
14586,validation_extract,ML00003882_frag_4,ML00003882,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.078346
14587,validation_extract,ML00003882_frag_5,ML00003882,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.078538
14588,validation_extract,ML00003882_frag_6,ML00003882,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.078723
14589,validation_extract,ML00003882_frag_7,ML00003882,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.078910
14590,validation_extract,ML00003882_frag_8,ML00003882,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.079109
14591,validation_extract,ML00003882_frag_9,ML00003882,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.079458
14592,validation_extract,ML00003882_frag_10,ML00003882,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.079653
14593,validation_extract,ML00003882_frag_11,ML00003882,,13,[13*]OCC(=O)NCc1ccc(OC)cc1,*OCC(=O)NCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:56:29.080002
14594,validation_extract,ML00003882_frag_12,ML00003882,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.080194
14595,validation_extract,ML00008346_frag_0,ML00008346,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.150562
14596,validation_extract,ML00008346_frag_1,ML00008346,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.150729
14597,validation_extract,ML00002468_frag_0,ML00002468,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.176338
14598,validation_extract,ML00002468_frag_1,ML00002468,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.176571
14599,validation_extract,ML00002468_frag_2,ML00002468,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.176790
14600,validation_extract,ML00002468_frag_3,ML00002468,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.176994
14601,validation_extract,ML00002468_frag_4,ML00002468,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.177193
14602,validation_extract,ML00002468_frag_5,ML00002468,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.177424
14603,validation_extract,ML00002468_frag_6,ML00002468,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.177785
14604,validation_extract,ML00002468_frag_7,ML00002468,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.177989
14605,validation_extract,ML00002468_frag_8,ML00002468,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.178221
14606,validation_extract,ML00004747_frag_0,ML00004747,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.235610
14607,validation_extract,ML00004747_frag_1,ML00004747,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.235869
14608,validation_extract,ML00004747_frag_2,ML00004747,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.236177
14609,validation_extract,ML00004747_frag_3,ML00004747,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.236410
14610,validation_extract,ML00004747_frag_4,ML00004747,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.236654
14611,validation_extract,ML00004747_frag_5,ML00004747,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.236891
14612,validation_extract,ML00004747_frag_6,ML00004747,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.237129
14613,validation_extract,ML00004747_frag_7,ML00004747,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.237538
14614,validation_extract,ML00004747_frag_8,ML00004747,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.237771
14615,validation_extract,ML00004747_frag_9,ML00004747,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:29.238123
14616,validation_extract,ML00004747_frag_10,ML00004747,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.238353
14617,validation_extract,ML00001871_frag_0,ML00001871,CHEMBL558508,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.293099
14618,validation_extract,ML00001871_frag_1,ML00001871,CHEMBL558508,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.293289
14619,validation_extract,ML00003427_frag_0,ML00003427,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.319341
14620,validation_extract,ML00003427_frag_1,ML00003427,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.319546
14621,validation_extract,ML00003427_frag_2,ML00003427,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.319732
14622,validation_extract,ML00003427_frag_3,ML00003427,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.319923
14623,validation_extract,ML00003427_frag_4,ML00003427,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.320117
14624,validation_extract,ML00003427_frag_5,ML00003427,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.320294
14625,validation_extract,ML00003427_frag_6,ML00003427,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.320469
14626,validation_extract,ML00003427_frag_7,ML00003427,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.320658
14627,validation_extract,ML00003427_frag_8,ML00003427,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.320847
14628,validation_extract,ML00003427_frag_9,ML00003427,,11,[11*]OC1OC(C)CC(N(C)CC#C)C1O,*OC1OC(C)CC(N(C)CC#C)C1O,True,1,True,SINGLE,2026-03-19 06:56:29.321176
14629,validation_extract,ML00003427_frag_10,ML00003427,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.321373
14630,validation_extract,ML00003427_frag_11,ML00003427,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:29.321687
14631,validation_extract,ML00003427_frag_12,ML00003427,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.321884
14632,validation_extract,ML00001813_frag_0,ML00001813,CHEMBL1094233,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.389525
14633,validation_extract,ML00001813_frag_1,ML00001813,CHEMBL1094233,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.389700
14634,validation_extract,ML00001813_frag_2,ML00001813,CHEMBL1094233,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.389873
14635,validation_extract,ML00001813_frag_3,ML00001813,CHEMBL1094233,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.390033
14636,validation_extract,ML00001813_frag_4,ML00001813,CHEMBL1094233,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.390185
14637,validation_extract,ML00006574_frag_0,ML00006574,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.427292
14638,validation_extract,ML00006574_frag_1,ML00006574,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.427538
14639,validation_extract,ML00006574_frag_2,ML00006574,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.427769
14640,validation_extract,ML00006574_frag_3,ML00006574,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.428005
14641,validation_extract,ML00006574_frag_4,ML00006574,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.428231
14642,validation_extract,ML00006574_frag_5,ML00006574,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.428462
14643,validation_extract,ML00006574_frag_6,ML00006574,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.428685
14644,validation_extract,ML00006574_frag_7,ML00006574,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.428910
14645,validation_extract,ML00006574_frag_8,ML00006574,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.429148
14646,validation_extract,ML00006574_frag_9,ML00006574,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.429550
14647,validation_extract,ML00006574_frag_10,ML00006574,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.429779
14648,validation_extract,ML00006574_frag_11,ML00006574,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:29.430307
14649,validation_extract,ML00006574_frag_12,ML00006574,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.430537
14650,validation_extract,ML00007550_frag_0,ML00007550,,3,[3*]CC(=C)CCCC(O)CC(C)O,*CC(=C)CCCC(O)CC(C)O,True,1,True,SINGLE,2026-03-19 06:56:29.490757
14651,validation_extract,ML00007550_frag_1,ML00007550,,5,[5*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:29.490937
14652,validation_extract,ML00007550_frag_2,ML00007550,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.491102
14653,validation_extract,ML00007550_frag_3,ML00007550,,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.491264
14654,validation_extract,ML00007550_frag_4,ML00007550,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.491415
14655,validation_extract,ML00002426_frag_0,ML00002426,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.528755
14656,validation_extract,ML00002426_frag_1,ML00002426,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.529048
14657,validation_extract,ML00002426_frag_2,ML00002426,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.529316
14658,validation_extract,ML00002426_frag_3,ML00002426,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.529533
14659,validation_extract,ML00002426_frag_4,ML00002426,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.529749
14660,validation_extract,ML00002426_frag_5,ML00002426,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.529960
14661,validation_extract,ML00002426_frag_6,ML00002426,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.530170
14662,validation_extract,ML00002426_frag_7,ML00002426,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.530549
14663,validation_extract,ML00002426_frag_8,ML00002426,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.530765
14664,validation_extract,ML00002426_frag_9,ML00002426,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.530977
14665,validation_extract,ML00002426_frag_10,ML00002426,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.531183
14666,validation_extract,ML00007983_frag_0,ML00007983,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.584016
14667,validation_extract,ML00002823_frag_0,ML00002823,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.607022
14668,validation_extract,ML00002823_frag_1,ML00002823,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.607285
14669,validation_extract,ML00002823_frag_2,ML00002823,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.607520
14670,validation_extract,ML00002823_frag_3,ML00002823,,7,[7*]=NOCCCc1cncc2ccccc12,*=NOCCCc1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:56:29.607965
14671,validation_extract,ML00002823_frag_4,ML00002823,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.608191
14672,validation_extract,ML00002823_frag_5,ML00002823,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.608403
14673,validation_extract,ML00002823_frag_6,ML00002823,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.608617
14674,validation_extract,ML00002823_frag_7,ML00002823,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.608983
14675,validation_extract,ML00002823_frag_8,ML00002823,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.609195
14676,validation_extract,ML00002823_frag_9,ML00002823,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.609398
14677,validation_extract,ML00002823_frag_10,ML00002823,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.609597
14678,validation_extract,ML00003044_frag_0,ML00003044,,3,[3*][C@@H](C)[C@H](C)O,*[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:56:29.667884
14679,validation_extract,ML00003044_frag_1,ML00003044,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.668150
14680,validation_extract,ML00003044_frag_2,ML00003044,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:29.668424
14681,validation_extract,ML00003044_frag_3,ML00003044,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.668643
14682,validation_extract,ML00003044_frag_4,ML00003044,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.668857
14683,validation_extract,ML00003044_frag_5,ML00003044,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.669080
14684,validation_extract,ML00003044_frag_6,ML00003044,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.669293
14685,validation_extract,ML00003044_frag_7,ML00003044,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.669504
14686,validation_extract,ML00003044_frag_8,ML00003044,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.669887
14687,validation_extract,ML00003044_frag_9,ML00003044,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.670108
14688,validation_extract,ML00003044_frag_10,ML00003044,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:29.670514
14689,validation_extract,ML00003044_frag_11,ML00003044,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.670733
14690,validation_extract,ML00005913_frag_0,ML00005913,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.731580
14691,validation_extract,ML00005913_frag_1,ML00005913,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.731851
14692,validation_extract,ML00005913_frag_2,ML00005913,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.732099
14693,validation_extract,ML00005913_frag_3,ML00005913,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.732335
14694,validation_extract,ML00005913_frag_4,ML00005913,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.732549
14695,validation_extract,ML00005913_frag_5,ML00005913,,10,[10*]OCC#Cc1cnc2c(OC)cccc2c1,*OCC#Cc1cnc2c(OC)cccc2c1,True,1,True,SINGLE,2026-03-19 06:56:29.732980
14696,validation_extract,ML00005913_frag_6,ML00005913,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.733375
14697,validation_extract,ML00005913_frag_7,ML00005913,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.733599
14698,validation_extract,ML00005913_frag_8,ML00005913,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.733816
14699,validation_extract,ML00005913_frag_9,ML00005913,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.734027
14700,validation_extract,ML00002761_frag_0,ML00002761,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.787087
14701,validation_extract,ML00002761_frag_1,ML00002761,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.787460
14702,validation_extract,ML00002761_frag_2,ML00002761,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.787779
14703,validation_extract,ML00002761_frag_3,ML00002761,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.788021
14704,validation_extract,ML00002761_frag_4,ML00002761,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.788248
14705,validation_extract,ML00002761_frag_5,ML00002761,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.788538
14706,validation_extract,ML00002761_frag_6,ML00002761,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.788788
14707,validation_extract,ML00002761_frag_7,ML00002761,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.789251
14708,validation_extract,ML00002761_frag_8,ML00002761,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.789486
14709,validation_extract,ML00002761_frag_9,ML00002761,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.789708
14710,validation_extract,ML00007727_frag_0,ML00007727,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.840481
14711,validation_extract,ML00007727_frag_1,ML00007727,,11,[11*]N=O,*N=O,True,1,True,SINGLE,2026-03-19 06:56:29.840683
14712,validation_extract,ML00000934_frag_0,ML00000934,CHEMBL275521,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:29.868381
14713,validation_extract,ML00000934_frag_1,ML00000934,CHEMBL275521,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.868638
14714,validation_extract,ML00000934_frag_2,ML00000934,CHEMBL275521,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.868894
14715,validation_extract,ML00000934_frag_3,ML00000934,CHEMBL275521,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.869103
14716,validation_extract,ML00000934_frag_4,ML00000934,CHEMBL275521,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.869372
14717,validation_extract,ML00000934_frag_5,ML00000934,CHEMBL275521,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.869609
14718,validation_extract,ML00000934_frag_6,ML00000934,CHEMBL275521,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:29.869847
14719,validation_extract,ML00000934_frag_7,ML00000934,CHEMBL275521,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:29.870237
14720,validation_extract,ML00000934_frag_8,ML00000934,CHEMBL275521,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.870472
14721,validation_extract,ML00000934_frag_9,ML00000934,CHEMBL275521,13,[13*]OC(=O)N1CCOC1C,*OC(=O)N1CCOC1C,True,1,True,SINGLE,2026-03-19 06:56:29.870815
14722,validation_extract,ML00000934_frag_10,ML00000934,CHEMBL275521,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.871096
14723,validation_extract,ML00008387_frag_0,ML00008387,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.928956
14724,validation_extract,ML00008387_frag_1,ML00008387,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.929151
14725,validation_extract,ML00008387_frag_2,ML00008387,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.929331
14726,validation_extract,ML00008387_frag_3,ML00008387,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.929492
14727,validation_extract,ML00001715_frag_0,ML00001715,CHEMBL3931700,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.968475
14728,validation_extract,ML00001715_frag_1,ML00001715,CHEMBL3931700,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:29.968663
14729,validation_extract,ML00001715_frag_2,ML00001715,CHEMBL3931700,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:29.968839
14730,validation_extract,ML00001715_frag_3,ML00001715,CHEMBL3931700,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.969004
14731,validation_extract,ML00001715_frag_4,ML00001715,CHEMBL3931700,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:29.969223
14732,validation_extract,ML00001843_frag_0,ML00001843,CHEMBL2012384,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.003100
14733,validation_extract,ML00007925_frag_0,ML00007925,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.024645
14734,validation_extract,ML00007925_frag_1,ML00007925,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.024812
14735,validation_extract,ML00007925_frag_2,ML00007925,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.024966
14736,validation_extract,ML00007925_frag_3,ML00007925,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.025119
14737,validation_extract,ML00003709_frag_0,ML00003709,,3,[3*][C@@H](C)SC,*[C@@H](C)SC,True,1,True,SINGLE,2026-03-19 06:56:30.058163
14738,validation_extract,ML00003709_frag_1,ML00003709,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.058381
14739,validation_extract,ML00003709_frag_2,ML00003709,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.058582
14740,validation_extract,ML00003709_frag_3,ML00003709,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.058776
14741,validation_extract,ML00003709_frag_4,ML00003709,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.058974
14742,validation_extract,ML00003709_frag_5,ML00003709,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.059170
14743,validation_extract,ML00003709_frag_6,ML00003709,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.059362
14744,validation_extract,ML00003709_frag_7,ML00003709,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.059552
14745,validation_extract,ML00003709_frag_8,ML00003709,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.059905
14746,validation_extract,ML00003709_frag_9,ML00003709,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.060105
14747,validation_extract,ML00003709_frag_10,ML00003709,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:30.060452
14748,validation_extract,ML00003709_frag_11,ML00003709,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.060649
14749,validation_extract,ML00006050_frag_0,ML00006050,,3,[3*][C@@H](C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*[C@@H](C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:56:30.121406
14750,validation_extract,ML00006050_frag_1,ML00006050,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.121663
14751,validation_extract,ML00006050_frag_2,ML00006050,,5,[5*]OC(=O)[C@H](O)C(C)C,*OC(=O)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:56:30.121988
14752,validation_extract,ML00006050_frag_3,ML00006050,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.122223
14753,validation_extract,ML00006050_frag_4,ML00006050,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.122455
14754,validation_extract,ML00006050_frag_5,ML00006050,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.122682
14755,validation_extract,ML00006050_frag_6,ML00006050,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.122905
14756,validation_extract,ML00006050_frag_7,ML00006050,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.123126
14757,validation_extract,ML00006050_frag_8,ML00006050,,11,[11*]O[C@@H]1O[C@H](C)CC(=O)[C@H]1O,*O[C@@H]1O[C@H](C)CC(=O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.123475
14758,validation_extract,ML00006050_frag_9,ML00006050,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.123701
14759,validation_extract,ML00006050_frag_10,ML00006050,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:30.124059
14760,validation_extract,ML00006050_frag_11,ML00006050,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.124283
14761,validation_extract,ML00009504_frag_0,ML00009504,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.183909
14762,validation_extract,ML00009504_frag_1,ML00009504,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.184119
14763,validation_extract,ML00009504_frag_2,ML00009504,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.184313
14764,validation_extract,ML00009504_frag_3,ML00009504,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.184501
14765,validation_extract,ML00009504_frag_4,ML00009504,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.184685
14766,validation_extract,ML00009504_frag_5,ML00009504,,7,[7*]=NOCCNCCN(C)C,*=NOCCNCCN(C)C,True,1,True,DOUBLE,2026-03-19 06:56:30.184974
14767,validation_extract,ML00009504_frag_6,ML00009504,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.185164
14768,validation_extract,ML00009504_frag_7,ML00009504,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.185352
14769,validation_extract,ML00009504_frag_8,ML00009504,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:30.185557
14770,validation_extract,ML00009504_frag_9,ML00009504,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.185897
14771,validation_extract,ML00009504_frag_10,ML00009504,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.186088
14772,validation_extract,ML00009504_frag_11,ML00009504,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.186271
14773,validation_extract,ML00009504_frag_12,ML00009504,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.186456
14774,validation_extract,ML00002794_frag_0,ML00002794,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.245843
14775,validation_extract,ML00002794_frag_1,ML00002794,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.246063
14776,validation_extract,ML00002794_frag_2,ML00002794,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.246274
14777,validation_extract,ML00002794_frag_3,ML00002794,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc(C)cc1,*OC(=O)NCCNC(=O)/C=C/c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:56:30.246696
14778,validation_extract,ML00002794_frag_4,ML00002794,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.246908
14779,validation_extract,ML00002794_frag_5,ML00002794,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.247118
14780,validation_extract,ML00002794_frag_6,ML00002794,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.247323
14781,validation_extract,ML00002794_frag_7,ML00002794,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.247523
14782,validation_extract,ML00002794_frag_8,ML00002794,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:30.247738
14783,validation_extract,ML00002794_frag_9,ML00002794,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.248092
14784,validation_extract,ML00002794_frag_10,ML00002794,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.248299
14785,validation_extract,ML00002794_frag_11,ML00002794,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.248501
14786,validation_extract,ML00002794_frag_12,ML00002794,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.248699
14787,validation_extract,ML00003537_frag_0,ML00003537,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.309902
14788,validation_extract,ML00003537_frag_1,ML00003537,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.310131
14789,validation_extract,ML00003537_frag_2,ML00003537,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.310353
14790,validation_extract,ML00003537_frag_3,ML00003537,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.310556
14791,validation_extract,ML00003537_frag_4,ML00003537,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.310753
14792,validation_extract,ML00003537_frag_5,ML00003537,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.310952
14793,validation_extract,ML00003537_frag_6,ML00003537,,10,[10*]OC(=O)NC/C=C/c1ccc(Br)nc1,*OC(=O)NC/C=C/c1ccc(Br)nc1,True,1,True,SINGLE,2026-03-19 06:56:30.311333
14794,validation_extract,ML00003537_frag_7,ML00003537,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.311687
14795,validation_extract,ML00003537_frag_8,ML00003537,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.311897
14796,validation_extract,ML00003537_frag_9,ML00003537,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.312095
14797,validation_extract,ML00003537_frag_10,ML00003537,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.312290
14798,validation_extract,ML00006468_frag_0,ML00006468,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.367578
14799,validation_extract,ML00006468_frag_1,ML00006468,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.367816
14800,validation_extract,ML00006468_frag_2,ML00006468,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.368033
14801,validation_extract,ML00006468_frag_3,ML00006468,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.368274
14802,validation_extract,ML00006468_frag_4,ML00006468,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.368514
14803,validation_extract,ML00006468_frag_5,ML00006468,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.368735
14804,validation_extract,ML00006468_frag_6,ML00006468,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.368945
14805,validation_extract,ML00006468_frag_7,ML00006468,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:30.369298
14806,validation_extract,ML00006468_frag_8,ML00006468,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.369560
14807,validation_extract,ML00006468_frag_9,ML00006468,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:30.369948
14808,validation_extract,ML00006468_frag_10,ML00006468,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.370185
14809,validation_extract,ML00008343_frag_0,ML00008343,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.426856
14810,validation_extract,ML00008343_frag_1,ML00008343,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.427041
14811,validation_extract,ML00008959_frag_0,ML00008959,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.455181
14812,validation_extract,ML00008959_frag_1,ML00008959,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.455391
14813,validation_extract,ML00008959_frag_2,ML00008959,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.455573
14814,validation_extract,ML00008959_frag_3,ML00008959,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.455755
14815,validation_extract,ML00008959_frag_4,ML00008959,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.455936
14816,validation_extract,ML00008959_frag_5,ML00008959,,7,[7*]=NOCCNCC#C,*=NOCCNCC#C,True,1,True,DOUBLE,2026-03-19 06:56:30.456196
14817,validation_extract,ML00008959_frag_6,ML00008959,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.456378
14818,validation_extract,ML00008959_frag_7,ML00008959,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.456557
14819,validation_extract,ML00008959_frag_8,ML00008959,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:30.456745
14820,validation_extract,ML00008959_frag_9,ML00008959,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.457081
14821,validation_extract,ML00008959_frag_10,ML00008959,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.457264
14822,validation_extract,ML00008959_frag_11,ML00008959,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.457444
14823,validation_extract,ML00008959_frag_12,ML00008959,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.457619
14824,validation_extract,ML00005499_frag_0,ML00005499,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.518346
14825,validation_extract,ML00005499_frag_1,ML00005499,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.518572
14826,validation_extract,ML00005499_frag_2,ML00005499,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.518784
14827,validation_extract,ML00005499_frag_3,ML00005499,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.518985
14828,validation_extract,ML00005499_frag_4,ML00005499,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.519188
14829,validation_extract,ML00005499_frag_5,ML00005499,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:30.519688
14830,validation_extract,ML00005499_frag_6,ML00005499,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.519941
14831,validation_extract,ML00005499_frag_7,ML00005499,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.520179
14832,validation_extract,ML00005499_frag_8,ML00005499,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.520412
14833,validation_extract,ML00005499_frag_9,ML00005499,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.520856
14834,validation_extract,ML00005499_frag_10,ML00005499,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.521083
14835,validation_extract,ML00005499_frag_11,ML00005499,,13,[13*]OC(=O)CCCCCC,*OC(=O)CCCCCC,True,1,True,SINGLE,2026-03-19 06:56:30.521371
14836,validation_extract,ML00005499_frag_12,ML00005499,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.521568
14837,validation_extract,ML00010243_frag_0,ML00010243,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.581340
14838,validation_extract,ML00010243_frag_1,ML00010243,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.581536
14839,validation_extract,ML00005641_frag_0,ML00005641,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.607495
14840,validation_extract,ML00005641_frag_1,ML00005641,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:30.607732
14841,validation_extract,ML00005641_frag_2,ML00005641,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.608030
14842,validation_extract,ML00005641_frag_3,ML00005641,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.608243
14843,validation_extract,ML00005641_frag_4,ML00005641,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.608450
14844,validation_extract,ML00005641_frag_5,ML00005641,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.608654
14845,validation_extract,ML00005641_frag_6,ML00005641,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:30.608874
14846,validation_extract,ML00005641_frag_7,ML00005641,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.609242
14847,validation_extract,ML00005641_frag_8,ML00005641,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.609460
14848,validation_extract,ML00005641_frag_9,ML00005641,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.609665
14849,validation_extract,ML00005641_frag_10,ML00005641,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.609869
14850,validation_extract,ML00008688_frag_0,ML00008688,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.664557
14851,validation_extract,ML00008688_frag_1,ML00008688,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.664753
14852,validation_extract,ML00003712_frag_0,ML00003712,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.691308
14853,validation_extract,ML00003712_frag_1,ML00003712,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.691521
14854,validation_extract,ML00003712_frag_2,ML00003712,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.691722
14855,validation_extract,ML00003712_frag_3,ML00003712,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.691918
14856,validation_extract,ML00003712_frag_4,ML00003712,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.692114
14857,validation_extract,ML00003712_frag_5,ML00003712,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.692307
14858,validation_extract,ML00003712_frag_6,ML00003712,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.692500
14859,validation_extract,ML00003712_frag_7,ML00003712,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.692690
14860,validation_extract,ML00003712_frag_8,ML00003712,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:30.692892
14861,validation_extract,ML00003712_frag_9,ML00003712,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.693243
14862,validation_extract,ML00003712_frag_10,ML00003712,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.693442
14863,validation_extract,ML00003712_frag_11,ML00003712,,13,[13*]O[C@@H]1C[C@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:30.693781
14864,validation_extract,ML00003712_frag_12,ML00003712,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.693982
14865,validation_extract,ML00002156_frag_0,ML00002156,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.756144
14866,validation_extract,ML00002156_frag_1,ML00002156,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.756383
14867,validation_extract,ML00002156_frag_2,ML00002156,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.756614
14868,validation_extract,ML00002156_frag_3,ML00002156,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.756830
14869,validation_extract,ML00002156_frag_4,ML00002156,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.757031
14870,validation_extract,ML00002156_frag_5,ML00002156,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.757229
14871,validation_extract,ML00002156_frag_6,ML00002156,,10,[10*]OC(=O)NCc1ccc2ncccc2c1,*OC(=O)NCc1ccc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:56:30.757629
14872,validation_extract,ML00002156_frag_7,ML00002156,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.757988
14873,validation_extract,ML00002156_frag_8,ML00002156,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.758199
14874,validation_extract,ML00002156_frag_9,ML00002156,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.758399
14875,validation_extract,ML00002156_frag_10,ML00002156,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.758598
14876,validation_extract,ML00005498_frag_0,ML00005498,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.814285
14877,validation_extract,ML00005498_frag_1,ML00005498,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.814511
14878,validation_extract,ML00005498_frag_2,ML00005498,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.814719
14879,validation_extract,ML00005498_frag_3,ML00005498,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.814951
14880,validation_extract,ML00005498_frag_4,ML00005498,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.815173
14881,validation_extract,ML00005498_frag_5,ML00005498,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.815375
14882,validation_extract,ML00005498_frag_6,ML00005498,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:30.815576
14883,validation_extract,ML00005498_frag_7,ML00005498,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:30.815912
14884,validation_extract,ML00005498_frag_8,ML00005498,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.816121
14885,validation_extract,ML00005498_frag_9,ML00005498,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:30.816445
14886,validation_extract,ML00005498_frag_10,ML00005498,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.816655
14887,validation_extract,ML00004123_frag_0,ML00004123,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:30.873079
14888,validation_extract,ML00004123_frag_1,ML00004123,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.873310
14889,validation_extract,ML00004123_frag_2,ML00004123,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.873527
14890,validation_extract,ML00004123_frag_3,ML00004123,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.873733
14891,validation_extract,ML00004123_frag_4,ML00004123,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.873932
14892,validation_extract,ML00004123_frag_5,ML00004123,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:30.874164
14893,validation_extract,ML00004123_frag_6,ML00004123,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:30.874524
14894,validation_extract,ML00004123_frag_7,ML00004123,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.874727
14895,validation_extract,ML00004123_frag_8,ML00004123,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:56:30.875054
14896,validation_extract,ML00004123_frag_9,ML00004123,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.875252
14897,validation_extract,ML00006675_frag_0,ML00006675,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.927140
14898,validation_extract,ML00006675_frag_1,ML00006675,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.927352
14899,validation_extract,ML00010811_frag_0,ML00010811,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.953311
14900,validation_extract,ML00010811_frag_1,ML00010811,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.953511
14901,validation_extract,ML00007973_frag_0,ML00007973,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:30.979006
14902,validation_extract,ML00007973_frag_1,ML00007973,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:30.979190
14903,validation_extract,ML00004879_frag_0,ML00004879,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.007461
14904,validation_extract,ML00004879_frag_1,ML00004879,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.007753
14905,validation_extract,ML00004879_frag_2,ML00004879,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.008033
14906,validation_extract,ML00004879_frag_3,ML00004879,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.008276
14907,validation_extract,ML00004879_frag_4,ML00004879,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.008515
14908,validation_extract,ML00004879_frag_5,ML00004879,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.008752
14909,validation_extract,ML00004879_frag_6,ML00004879,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.009008
14910,validation_extract,ML00004879_frag_7,ML00004879,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.009414
14911,validation_extract,ML00004879_frag_8,ML00004879,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.009651
14912,validation_extract,ML00004879_frag_9,ML00004879,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:31.010037
14913,validation_extract,ML00004879_frag_10,ML00004879,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.010270
14914,validation_extract,ML00003698_frag_0,ML00003698,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.067676
14915,validation_extract,ML00003698_frag_1,ML00003698,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.067902
14916,validation_extract,ML00003698_frag_2,ML00003698,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.068112
14917,validation_extract,ML00003698_frag_3,ML00003698,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:31.068339
14918,validation_extract,ML00003698_frag_4,ML00003698,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.068536
14919,validation_extract,ML00003698_frag_5,ML00003698,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.068728
14920,validation_extract,ML00003698_frag_6,ML00003698,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.068932
14921,validation_extract,ML00003698_frag_7,ML00003698,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.069282
14922,validation_extract,ML00003698_frag_8,ML00003698,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.069482
14923,validation_extract,ML00003698_frag_9,ML00003698,,13,[13*]OC(=O)c1ccccn1,*OC(=O)c1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:31.069796
14924,validation_extract,ML00003698_frag_10,ML00003698,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.069997
14925,validation_extract,ML00001269_frag_0,ML00001269,CHEMBL1688546,3,[3*]CCNC(=O)Cc1cccc(-c2ccco2)c1,*CCNC(=O)Cc1cccc(-c2ccco2)c1,True,1,True,SINGLE,2026-03-19 06:56:31.143493
14926,validation_extract,ML00001269_frag_1,ML00001269,CHEMBL1688546,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.143728
14927,validation_extract,ML00001269_frag_2,ML00001269,CHEMBL1688546,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.143969
14928,validation_extract,ML00001269_frag_3,ML00001269,CHEMBL1688546,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.144173
14929,validation_extract,ML00001269_frag_4,ML00001269,CHEMBL1688546,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.144386
14930,validation_extract,ML00001269_frag_5,ML00001269,CHEMBL1688546,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.144601
14931,validation_extract,ML00001269_frag_6,ML00001269,CHEMBL1688546,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.144806
14932,validation_extract,ML00001269_frag_7,ML00001269,CHEMBL1688546,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:31.145163
14933,validation_extract,ML00001269_frag_8,ML00001269,CHEMBL1688546,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.145377
14934,validation_extract,ML00001269_frag_9,ML00001269,CHEMBL1688546,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.145580
14935,validation_extract,ML00001269_frag_10,ML00001269,CHEMBL1688546,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.145780
14936,validation_extract,ML00005722_frag_0,ML00005722,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.202008
14937,validation_extract,ML00005722_frag_1,ML00005722,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.202275
14938,validation_extract,ML00005722_frag_2,ML00005722,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.202602
14939,validation_extract,ML00005722_frag_3,ML00005722,,7,[7*]=NOC/C=C/c1cccnc1,*=NOC/C=C/c1cccnc1,True,1,True,DOUBLE,2026-03-19 06:56:31.203008
14940,validation_extract,ML00005722_frag_4,ML00005722,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.203232
14941,validation_extract,ML00005722_frag_5,ML00005722,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.203442
14942,validation_extract,ML00005722_frag_6,ML00005722,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.203658
14943,validation_extract,ML00005722_frag_7,ML00005722,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.204062
14944,validation_extract,ML00005722_frag_8,ML00005722,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.204299
14945,validation_extract,ML00005722_frag_9,ML00005722,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:31.204730
14946,validation_extract,ML00005722_frag_10,ML00005722,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.205022
14947,validation_extract,ML00006568_frag_0,ML00006568,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.262345
14948,validation_extract,ML00006568_frag_1,ML00006568,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.262625
14949,validation_extract,ML00006568_frag_2,ML00006568,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.262890
14950,validation_extract,ML00006568_frag_3,ML00006568,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.263105
14951,validation_extract,ML00006568_frag_4,ML00006568,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.263310
14952,validation_extract,ML00006568_frag_5,ML00006568,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.263547
14953,validation_extract,ML00006568_frag_6,ML00006568,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.263767
14954,validation_extract,ML00006568_frag_7,ML00006568,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.264149
14955,validation_extract,ML00006568_frag_8,ML00006568,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.264381
14956,validation_extract,ML00006568_frag_9,ML00006568,,13,[13*]OC(=O)NCCCOCCCNC(=O)Cc1ccc(OC)cc1,*OC(=O)NCCCOCCCNC(=O)Cc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:56:31.264832
14957,validation_extract,ML00006568_frag_10,ML00006568,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.265066
14958,validation_extract,ML00008558_frag_0,ML00008558,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.319591
14959,validation_extract,ML00009794_frag_0,ML00009794,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.343766
14960,validation_extract,ML00009794_frag_1,ML00009794,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.344033
14961,validation_extract,ML00009794_frag_2,ML00009794,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.344265
14962,validation_extract,ML00009794_frag_3,ML00009794,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.344472
14963,validation_extract,ML00009794_frag_4,ML00009794,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.344750
14964,validation_extract,ML00009794_frag_5,ML00009794,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.344998
14965,validation_extract,ML00009794_frag_6,ML00009794,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.345223
14966,validation_extract,ML00009794_frag_7,ML00009794,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.345605
14967,validation_extract,ML00009794_frag_8,ML00009794,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.345872
14968,validation_extract,ML00009794_frag_9,ML00009794,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.346105
14969,validation_extract,ML00005639_frag_0,ML00005639,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.401675
14970,validation_extract,ML00005639_frag_1,ML00005639,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.401942
14971,validation_extract,ML00005639_frag_2,ML00005639,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.402189
14972,validation_extract,ML00005639_frag_3,ML00005639,,7,[7*]=NOC/C=C/c1ccc(N)nc1,*=NOC/C=C/c1ccc(N)nc1,True,1,True,DOUBLE,2026-03-19 06:56:31.402596
14973,validation_extract,ML00005639_frag_4,ML00005639,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.402853
14974,validation_extract,ML00005639_frag_5,ML00005639,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.403089
14975,validation_extract,ML00005639_frag_6,ML00005639,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.403336
14976,validation_extract,ML00005639_frag_7,ML00005639,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.403730
14977,validation_extract,ML00005639_frag_8,ML00005639,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.403967
14978,validation_extract,ML00005639_frag_9,ML00005639,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:31.404407
14979,validation_extract,ML00005639_frag_10,ML00005639,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.404673
14980,validation_extract,ML00005929_frag_0,ML00005929,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.469483
14981,validation_extract,ML00005929_frag_1,ML00005929,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.469731
14982,validation_extract,ML00005929_frag_2,ML00005929,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.469951
14983,validation_extract,ML00005929_frag_3,ML00005929,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.470163
14984,validation_extract,ML00005929_frag_4,ML00005929,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.470376
14985,validation_extract,ML00005929_frag_5,ML00005929,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:31.470758
14986,validation_extract,ML00005929_frag_6,ML00005929,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.471060
14987,validation_extract,ML00005929_frag_7,ML00005929,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.471275
14988,validation_extract,ML00005929_frag_8,ML00005929,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.471477
14989,validation_extract,ML00005929_frag_9,ML00005929,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.471834
14990,validation_extract,ML00005929_frag_10,ML00005929,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.472054
14991,validation_extract,ML00005929_frag_11,ML00005929,,13,[13*]OC(=O)c1ccccc1,*OC(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:31.472368
14992,validation_extract,ML00005929_frag_12,ML00005929,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.472573
14993,validation_extract,ML00009222_frag_0,ML00009222,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.540920
14994,validation_extract,ML00009222_frag_1,ML00009222,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.541145
14995,validation_extract,ML00009222_frag_2,ML00009222,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.541352
14996,validation_extract,ML00009222_frag_3,ML00009222,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.541536
14997,validation_extract,ML00009222_frag_4,ML00009222,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.541718
14998,validation_extract,ML00009222_frag_5,ML00009222,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.541894
14999,validation_extract,ML00009222_frag_6,ML00009222,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.542068
15000,validation_extract,ML00009222_frag_7,ML00009222,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.542399
15001,validation_extract,ML00009222_frag_8,ML00009222,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.542581
15002,validation_extract,ML00009222_frag_9,ML00009222,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.542756
15003,validation_extract,ML00009222_frag_10,ML00009222,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.542938
15004,validation_extract,ML00006905_frag_0,ML00006905,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.610503
15005,validation_extract,ML00006905_frag_1,ML00006905,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.610675
15006,validation_extract,ML00006905_frag_2,ML00006905,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:31.610836
15007,validation_extract,ML00006905_frag_3,ML00006905,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.610989
15008,validation_extract,ML00006905_frag_4,ML00006905,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.611140
15009,validation_extract,ML00006905_frag_5,ML00006905,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.611291
15010,validation_extract,ML00006905_frag_6,ML00006905,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:31.611446
15011,validation_extract,ML00006905_frag_7,ML00006905,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.611594
15012,validation_extract,ML00006905_frag_8,ML00006905,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.611735
15013,validation_extract,ML00001569_frag_0,ML00001569,CHEMBL574848,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.659561
15014,validation_extract,ML00001569_frag_1,ML00001569,CHEMBL574848,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.659791
15015,validation_extract,ML00001569_frag_2,ML00001569,CHEMBL574848,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.660009
15016,validation_extract,ML00001569_frag_3,ML00001569,CHEMBL574848,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.660218
15017,validation_extract,ML00001569_frag_4,ML00001569,CHEMBL574848,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.660430
15018,validation_extract,ML00001569_frag_5,ML00001569,CHEMBL574848,7,[7*]OCC(=O)NC(C)C,*OCC(=O)NC(C)C,True,1,True,SINGLE,2026-03-19 06:56:31.660717
15019,validation_extract,ML00001569_frag_6,ML00001569,CHEMBL574848,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.660938
15020,validation_extract,ML00001569_frag_7,ML00001569,CHEMBL574848,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.661150
15021,validation_extract,ML00001569_frag_8,ML00001569,CHEMBL574848,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.661353
15022,validation_extract,ML00001569_frag_9,ML00001569,CHEMBL574848,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.661739
15023,validation_extract,ML00001569_frag_10,ML00001569,CHEMBL574848,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.661949
15024,validation_extract,ML00001569_frag_11,ML00001569,CHEMBL574848,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:31.662303
15025,validation_extract,ML00001569_frag_12,ML00001569,CHEMBL574848,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.662515
15026,validation_extract,ML00007758_frag_0,ML00007758,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.722799
15027,validation_extract,ML00007758_frag_1,ML00007758,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.722968
15028,validation_extract,ML00003124_frag_0,ML00003124,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.749313
15029,validation_extract,ML00003124_frag_1,ML00003124,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.749548
15030,validation_extract,ML00003124_frag_2,ML00003124,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.749767
15031,validation_extract,ML00003124_frag_3,ML00003124,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.749972
15032,validation_extract,ML00003124_frag_4,ML00003124,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.750177
15033,validation_extract,ML00003124_frag_5,ML00003124,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.750379
15034,validation_extract,ML00003124_frag_6,ML00003124,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:31.750787
15035,validation_extract,ML00003124_frag_7,ML00003124,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.751152
15036,validation_extract,ML00003124_frag_8,ML00003124,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.751361
15037,validation_extract,ML00003124_frag_9,ML00003124,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.751563
15038,validation_extract,ML00003124_frag_10,ML00003124,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.751761
15039,validation_extract,ML00000667_frag_0,ML00000667,CHEMBL82435,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.804874
15040,validation_extract,ML00000667_frag_1,ML00000667,CHEMBL82435,11,[11*]=NOCC(=O)NCCO,*=NOCC(=O)NCCO,True,1,True,DOUBLE,2026-03-19 06:56:31.805152
15041,validation_extract,ML00004845_frag_0,ML00004845,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.832031
15042,validation_extract,ML00004845_frag_1,ML00004845,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.832282
15043,validation_extract,ML00004845_frag_2,ML00004845,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.832518
15044,validation_extract,ML00004845_frag_3,ML00004845,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.832748
15045,validation_extract,ML00004845_frag_4,ML00004845,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.832978
15046,validation_extract,ML00004845_frag_5,ML00004845,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.833211
15047,validation_extract,ML00004845_frag_6,ML00004845,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.833438
15048,validation_extract,ML00004845_frag_7,ML00004845,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.833666
15049,validation_extract,ML00004845_frag_8,ML00004845,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.833904
15050,validation_extract,ML00004845_frag_9,ML00004845,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:31.834265
15051,validation_extract,ML00004845_frag_10,ML00004845,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.834498
15052,validation_extract,ML00004845_frag_11,ML00004845,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:31.835089
15053,validation_extract,ML00004845_frag_12,ML00004845,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.835330
15054,validation_extract,ML00001068_frag_0,ML00001068,CHEMBL3827116,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.900791
15055,validation_extract,ML00001068_frag_1,ML00001068,CHEMBL3827116,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.900965
15056,validation_extract,ML00007945_frag_0,ML00007945,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.931773
15057,validation_extract,ML00007945_frag_1,ML00007945,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.931958
15058,validation_extract,ML00007945_frag_2,ML00007945,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.932122
15059,validation_extract,ML00005233_frag_0,ML00005233,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:31.962493
15060,validation_extract,ML00005233_frag_1,ML00005233,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.962772
15061,validation_extract,ML00005233_frag_2,ML00005233,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.963030
15062,validation_extract,ML00005233_frag_3,ML00005233,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:31.963282
15063,validation_extract,ML00005233_frag_4,ML00005233,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.963530
15064,validation_extract,ML00005233_frag_5,ML00005233,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:31.963779
15065,validation_extract,ML00005233_frag_6,ML00005233,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.964025
15066,validation_extract,ML00005233_frag_7,ML00005233,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.964271
15067,validation_extract,ML00005233_frag_8,ML00005233,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:31.964530
15068,validation_extract,ML00005233_frag_9,ML00005233,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:31.964939
15069,validation_extract,ML00005233_frag_10,ML00005233,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.965191
15070,validation_extract,ML00005233_frag_11,ML00005233,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:31.965894
15071,validation_extract,ML00005233_frag_12,ML00005233,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:31.966155
15072,validation_extract,ML00010958_frag_0,ML00010958,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.028354
15073,validation_extract,ML00010958_frag_1,ML00010958,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.028567
15074,validation_extract,ML00010958_frag_2,ML00010958,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.028768
15075,validation_extract,ML00010958_frag_3,ML00010958,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.028949
15076,validation_extract,ML00010958_frag_4,ML00010958,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.029128
15077,validation_extract,ML00010958_frag_5,ML00010958,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.029304
15078,validation_extract,ML00010958_frag_6,ML00010958,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.029480
15079,validation_extract,ML00010958_frag_7,ML00010958,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.029667
15080,validation_extract,ML00010958_frag_8,ML00010958,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.030009
15081,validation_extract,ML00010958_frag_9,ML00010958,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.030195
15082,validation_extract,ML00010958_frag_10,ML00010958,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.030379
15083,validation_extract,ML00010958_frag_11,ML00010958,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.030554
15084,validation_extract,ML00007710_frag_0,ML00007710,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.087166
15085,validation_extract,ML00007710_frag_1,ML00007710,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.087350
15086,validation_extract,ML00007703_frag_0,ML00007703,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.111737
15087,validation_extract,ML00007703_frag_1,ML00007703,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.111920
15088,validation_extract,ML00009595_frag_0,ML00009595,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.145324
15089,validation_extract,ML00009595_frag_1,ML00009595,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.145556
15090,validation_extract,ML00009595_frag_2,ML00009595,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.145773
15091,validation_extract,ML00009595_frag_3,ML00009595,,7,[7*]=NOC(=O)NCCCl,*=NOC(=O)NCCCl,True,1,True,DOUBLE,2026-03-19 06:56:32.146062
15092,validation_extract,ML00009595_frag_4,ML00009595,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.146274
15093,validation_extract,ML00009595_frag_5,ML00009595,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.146477
15094,validation_extract,ML00009595_frag_6,ML00009595,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.146692
15095,validation_extract,ML00009595_frag_7,ML00009595,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCCl)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCCl)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.147125
15096,validation_extract,ML00009595_frag_8,ML00009595,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.147340
15097,validation_extract,ML00009595_frag_9,ML00009595,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.147544
15098,validation_extract,ML00009595_frag_10,ML00009595,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.147743
15099,validation_extract,ML00008325_frag_0,ML00008325,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.201099
15100,validation_extract,ML00008325_frag_1,ML00008325,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.201276
15101,validation_extract,ML00008325_frag_2,ML00008325,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.201431
15102,validation_extract,ML00008325_frag_3,ML00008325,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.201583
15103,validation_extract,ML00008504_frag_0,ML00008504,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.233186
15104,validation_extract,ML00008504_frag_1,ML00008504,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.233366
15105,validation_extract,ML00008504_frag_2,ML00008504,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.233523
15106,validation_extract,ML00008504_frag_3,ML00008504,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.233678
15107,validation_extract,ML00007965_frag_0,ML00007965,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.264585
15108,validation_extract,ML00007965_frag_1,ML00007965,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.264755
15109,validation_extract,ML00007965_frag_2,ML00007965,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.264907
15110,validation_extract,ML00008793_frag_0,ML00008793,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.292369
15111,validation_extract,ML00008793_frag_1,ML00008793,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.292528
15112,validation_extract,ML00008793_frag_2,ML00008793,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.292682
15113,validation_extract,ML00008793_frag_3,ML00008793,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.292847
15114,validation_extract,ML00008793_frag_4,ML00008793,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.292995
15115,validation_extract,ML00008793_frag_5,ML00008793,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.293135
15116,validation_extract,ML00006102_frag_0,ML00006102,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.331898
15117,validation_extract,ML00006102_frag_1,ML00006102,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.332152
15118,validation_extract,ML00006102_frag_2,ML00006102,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.332384
15119,validation_extract,ML00006102_frag_3,ML00006102,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.332615
15120,validation_extract,ML00006102_frag_4,ML00006102,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.332848
15121,validation_extract,ML00006102_frag_5,ML00006102,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.333080
15122,validation_extract,ML00006102_frag_6,ML00006102,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.333307
15123,validation_extract,ML00006102_frag_7,ML00006102,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.333535
15124,validation_extract,ML00006102_frag_8,ML00006102,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.333779
15125,validation_extract,ML00006102_frag_9,ML00006102,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.334177
15126,validation_extract,ML00006102_frag_10,ML00006102,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.334416
15127,validation_extract,ML00006102_frag_11,ML00006102,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:32.335041
15128,validation_extract,ML00006102_frag_12,ML00006102,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.335285
15129,validation_extract,ML00001613_frag_0,ML00001613,CHEMBL582873,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.402980
15130,validation_extract,ML00001613_frag_1,ML00001613,CHEMBL582873,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.403225
15131,validation_extract,ML00001613_frag_2,ML00001613,CHEMBL582873,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.403453
15132,validation_extract,ML00001613_frag_3,ML00001613,CHEMBL582873,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.403672
15133,validation_extract,ML00001613_frag_4,ML00001613,CHEMBL582873,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.403887
15134,validation_extract,ML00001613_frag_5,ML00001613,CHEMBL582873,7,[7*]OCC(=O)NCc1ccccc1,*OCC(=O)NCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:32.404253
15135,validation_extract,ML00001613_frag_6,ML00001613,CHEMBL582873,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.404473
15136,validation_extract,ML00001613_frag_7,ML00001613,CHEMBL582873,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.404684
15137,validation_extract,ML00001613_frag_8,ML00001613,CHEMBL582873,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.404891
15138,validation_extract,ML00001613_frag_9,ML00001613,CHEMBL582873,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.405280
15139,validation_extract,ML00001613_frag_10,ML00001613,CHEMBL582873,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.405501
15140,validation_extract,ML00001613_frag_11,ML00001613,CHEMBL582873,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:32.405858
15141,validation_extract,ML00001613_frag_12,ML00001613,CHEMBL582873,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.406073
15142,validation_extract,ML00002800_frag_0,ML00002800,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.468491
15143,validation_extract,ML00002800_frag_1,ML00002800,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.468730
15144,validation_extract,ML00002800_frag_2,ML00002800,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.468946
15145,validation_extract,ML00002800_frag_3,ML00002800,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.469192
15146,validation_extract,ML00002800_frag_4,ML00002800,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:32.469460
15147,validation_extract,ML00002800_frag_5,ML00002800,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.469670
15148,validation_extract,ML00002800_frag_6,ML00002800,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.469881
15149,validation_extract,ML00002800_frag_7,ML00002800,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.470303
15150,validation_extract,ML00002800_frag_8,ML00002800,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.470522
15151,validation_extract,ML00002800_frag_9,ML00002800,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.470735
15152,validation_extract,ML00002800_frag_10,ML00002800,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.470939
15153,validation_extract,ML00000355_frag_0,ML00000355,CHEMBL488624,3,[3*][C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:32.524113
15154,validation_extract,ML00000355_frag_1,ML00000355,CHEMBL488624,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.524302
15155,validation_extract,ML00000355_frag_2,ML00000355,CHEMBL488624,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.524475
15156,validation_extract,ML00000355_frag_3,ML00000355,CHEMBL488624,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.524641
15157,validation_extract,ML00000355_frag_4,ML00000355,CHEMBL488624,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.524818
15158,validation_extract,ML00007816_frag_0,ML00007816,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.566719
15159,validation_extract,ML00007816_frag_1,ML00007816,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.566897
15160,validation_extract,ML00010255_frag_0,ML00010255,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.597247
15161,validation_extract,ML00010255_frag_1,ML00010255,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.597437
15162,validation_extract,ML00002176_frag_0,ML00002176,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.621689
15163,validation_extract,ML00002176_frag_1,ML00002176,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.621912
15164,validation_extract,ML00002176_frag_2,ML00002176,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.622121
15165,validation_extract,ML00002176_frag_3,ML00002176,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc(Cl)cc1Cl,*OC(=O)NCCNC(=O)/C=C/c1ccc(Cl)cc1Cl,True,1,True,SINGLE,2026-03-19 06:56:32.622549
15166,validation_extract,ML00002176_frag_4,ML00002176,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.622762
15167,validation_extract,ML00002176_frag_5,ML00002176,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.622965
15168,validation_extract,ML00002176_frag_6,ML00002176,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.623166
15169,validation_extract,ML00002176_frag_7,ML00002176,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.623365
15170,validation_extract,ML00002176_frag_8,ML00002176,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.623576
15171,validation_extract,ML00002176_frag_9,ML00002176,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.623928
15172,validation_extract,ML00002176_frag_10,ML00002176,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.624145
15173,validation_extract,ML00002176_frag_11,ML00002176,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.624343
15174,validation_extract,ML00002176_frag_12,ML00002176,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.624541
15175,validation_extract,ML00007730_frag_0,ML00007730,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.683486
15176,validation_extract,ML00007730_frag_1,ML00007730,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.683651
15177,validation_extract,ML00007730_frag_2,ML00007730,,6,[6*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:32.683803
15178,validation_extract,ML00007730_frag_3,ML00007730,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.683957
15179,validation_extract,ML00005270_frag_0,ML00005270,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.716469
15180,validation_extract,ML00005270_frag_1,ML00005270,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.716722
15181,validation_extract,ML00005270_frag_2,ML00005270,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.716960
15182,validation_extract,ML00005270_frag_3,ML00005270,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.717193
15183,validation_extract,ML00005270_frag_4,ML00005270,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.717422
15184,validation_extract,ML00005270_frag_5,ML00005270,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:32.717810
15185,validation_extract,ML00005270_frag_6,ML00005270,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.718047
15186,validation_extract,ML00005270_frag_7,ML00005270,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.718280
15187,validation_extract,ML00005270_frag_8,ML00005270,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.718508
15188,validation_extract,ML00005270_frag_9,ML00005270,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.718898
15189,validation_extract,ML00005270_frag_10,ML00005270,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.719135
15190,validation_extract,ML00005270_frag_11,ML00005270,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCCCCC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCCCCCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:32.719622
15191,validation_extract,ML00005270_frag_12,ML00005270,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.719859
15192,validation_extract,ML00010959_frag_0,ML00010959,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.780393
15193,validation_extract,ML00010959_frag_1,ML00010959,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.780602
15194,validation_extract,ML00010959_frag_2,ML00010959,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.780794
15195,validation_extract,ML00010959_frag_3,ML00010959,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.780974
15196,validation_extract,ML00010959_frag_4,ML00010959,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.781152
15197,validation_extract,ML00010959_frag_5,ML00010959,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.781327
15198,validation_extract,ML00010959_frag_6,ML00010959,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.781512
15199,validation_extract,ML00010959_frag_7,ML00010959,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.781861
15200,validation_extract,ML00010959_frag_8,ML00010959,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.782046
15201,validation_extract,ML00010959_frag_9,ML00010959,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.782222
15202,validation_extract,ML00010959_frag_10,ML00010959,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.782395
15203,validation_extract,ML00004915_frag_0,ML00004915,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.837079
15204,validation_extract,ML00004915_frag_1,ML00004915,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.837324
15205,validation_extract,ML00004915_frag_2,ML00004915,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.837549
15206,validation_extract,ML00004915_frag_3,ML00004915,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.837816
15207,validation_extract,ML00004915_frag_4,ML00004915,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:32.838075
15208,validation_extract,ML00004915_frag_5,ML00004915,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.838297
15209,validation_extract,ML00004915_frag_6,ML00004915,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.838513
15210,validation_extract,ML00004915_frag_7,ML00004915,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.838931
15211,validation_extract,ML00004915_frag_8,ML00004915,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.839152
15212,validation_extract,ML00004915_frag_9,ML00004915,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.839369
15213,validation_extract,ML00004915_frag_10,ML00004915,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.839583
15214,validation_extract,ML00010779_frag_0,ML00010779,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.893000
15215,validation_extract,ML00010779_frag_1,ML00010779,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.893191
15216,validation_extract,ML00010779_frag_2,ML00010779,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.893362
15217,validation_extract,ML00010779_frag_3,ML00010779,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:32.893531
15218,validation_extract,ML00010779_frag_4,ML00010779,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.893702
15219,validation_extract,ML00010779_frag_5,ML00010779,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.893865
15220,validation_extract,ML00010779_frag_6,ML00010779,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.894031
15221,validation_extract,ML00010779_frag_7,ML00010779,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.894201
15222,validation_extract,ML00010779_frag_8,ML00010779,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.894374
15223,validation_extract,ML00010779_frag_9,ML00010779,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.894701
15224,validation_extract,ML00010779_frag_10,ML00010779,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.894878
15225,validation_extract,ML00010779_frag_11,ML00010779,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.895051
15226,validation_extract,ML00010779_frag_12,ML00010779,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.895217
15227,validation_extract,ML00004832_frag_0,ML00004832,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:32.954470
15228,validation_extract,ML00004832_frag_1,ML00004832,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.954755
15229,validation_extract,ML00004832_frag_2,ML00004832,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.955028
15230,validation_extract,ML00004832_frag_3,ML00004832,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:32.955257
15231,validation_extract,ML00004832_frag_4,ML00004832,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.955484
15232,validation_extract,ML00004832_frag_5,ML00004832,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.955707
15233,validation_extract,ML00004832_frag_6,ML00004832,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:32.955943
15234,validation_extract,ML00004832_frag_7,ML00004832,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:32.956323
15235,validation_extract,ML00004832_frag_8,ML00004832,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.956556
15236,validation_extract,ML00004832_frag_9,ML00004832,,13,[13*]OCOCCCc1ccccc1,*OCOCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:32.956908
15237,validation_extract,ML00004832_frag_10,ML00004832,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:32.957141
15238,validation_extract,ML00003877_frag_0,ML00003877,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.010808
15239,validation_extract,ML00003877_frag_1,ML00003877,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.011023
15240,validation_extract,ML00003877_frag_2,ML00003877,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.011224
15241,validation_extract,ML00003877_frag_3,ML00003877,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.011418
15242,validation_extract,ML00003877_frag_4,ML00003877,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.011607
15243,validation_extract,ML00003877_frag_5,ML00003877,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.011799
15244,validation_extract,ML00003877_frag_6,ML00003877,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.011987
15245,validation_extract,ML00003877_frag_7,ML00003877,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.012176
15246,validation_extract,ML00003877_frag_8,ML00003877,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.012376
15247,validation_extract,ML00003877_frag_9,ML00003877,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.012731
15248,validation_extract,ML00003877_frag_10,ML00003877,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.012930
15249,validation_extract,ML00003877_frag_11,ML00003877,,13,[13*]OCC(=O)NCCc1ccccc1,*OCC(=O)NCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:33.013269
15250,validation_extract,ML00003877_frag_12,ML00003877,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.013464
15251,validation_extract,ML00008389_frag_0,ML00008389,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.072371
15252,validation_extract,ML00008389_frag_1,ML00008389,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.072540
15253,validation_extract,ML00008389_frag_2,ML00008389,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.072695
15254,validation_extract,ML00008389_frag_3,ML00008389,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.072843
15255,validation_extract,ML00007728_frag_0,ML00007728,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.114791
15256,validation_extract,ML00007728_frag_1,ML00007728,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.114957
15257,validation_extract,ML00007728_frag_2,ML00007728,,6,[6*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:33.115110
15258,validation_extract,ML00007728_frag_3,ML00007728,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.115264
15259,validation_extract,ML00007818_frag_0,ML00007818,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.145584
15260,validation_extract,ML00007818_frag_1,ML00007818,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.145770
15261,validation_extract,ML00001878_frag_0,ML00001878,CHEMBL2012394,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.169427
15262,validation_extract,ML00001878_frag_1,ML00001878,CHEMBL2012394,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.169600
15263,validation_extract,ML00001878_frag_2,ML00001878,CHEMBL2012394,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.169752
15264,validation_extract,ML00002885_frag_0,ML00002885,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.198857
15265,validation_extract,ML00002885_frag_1,ML00002885,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.199092
15266,validation_extract,ML00002885_frag_2,ML00002885,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.199315
15267,validation_extract,ML00002885_frag_3,ML00002885,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.199532
15268,validation_extract,ML00002885_frag_4,ML00002885,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.199735
15269,validation_extract,ML00002885_frag_5,ML00002885,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.199941
15270,validation_extract,ML00002885_frag_6,ML00002885,,10,[10*]OC(=O)NC/C=C/c1cncc2ccccc12,*OC(=O)NC/C=C/c1cncc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:33.200371
15271,validation_extract,ML00002885_frag_7,ML00002885,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.200733
15272,validation_extract,ML00002885_frag_8,ML00002885,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.200948
15273,validation_extract,ML00002885_frag_9,ML00002885,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.201151
15274,validation_extract,ML00002885_frag_10,ML00002885,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.201352
15275,validation_extract,ML00006723_frag_0,ML00006723,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.254661
15276,validation_extract,ML00006723_frag_1,ML00006723,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.254838
15277,validation_extract,ML00000640_frag_0,ML00000640,CHEMBL1397216,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.292249
15278,validation_extract,ML00000640_frag_1,ML00000640,CHEMBL1397216,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.292405
15279,validation_extract,ML00004330_frag_0,ML00004330,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.319247
15280,validation_extract,ML00004330_frag_1,ML00004330,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.319468
15281,validation_extract,ML00004330_frag_2,ML00004330,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.319676
15282,validation_extract,ML00004330_frag_3,ML00004330,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.319875
15283,validation_extract,ML00004330_frag_4,ML00004330,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.320077
15284,validation_extract,ML00004330_frag_5,ML00004330,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.320273
15285,validation_extract,ML00004330_frag_6,ML00004330,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.320466
15286,validation_extract,ML00004330_frag_7,ML00004330,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.320659
15287,validation_extract,ML00004330_frag_8,ML00004330,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.320865
15288,validation_extract,ML00004330_frag_9,ML00004330,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.321253
15289,validation_extract,ML00004330_frag_10,ML00004330,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.321463
15290,validation_extract,ML00004330_frag_11,ML00004330,,13,[13*]OC(=O)Cc1cccc([N+](=O)[O-])c1,*OC(=O)Cc1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:56:33.321803
15291,validation_extract,ML00004330_frag_12,ML00004330,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.322005
15292,validation_extract,ML00002866_frag_0,ML00002866,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.389411
15293,validation_extract,ML00002866_frag_1,ML00002866,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.389656
15294,validation_extract,ML00002866_frag_2,ML00002866,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.389885
15295,validation_extract,ML00002866_frag_3,ML00002866,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.390110
15296,validation_extract,ML00002866_frag_4,ML00002866,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.390316
15297,validation_extract,ML00002866_frag_5,ML00002866,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:33.390734
15298,validation_extract,ML00002866_frag_6,ML00002866,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.391099
15299,validation_extract,ML00002866_frag_7,ML00002866,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.391310
15300,validation_extract,ML00002866_frag_8,ML00002866,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.391520
15301,validation_extract,ML00002866_frag_9,ML00002866,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.391726
15302,validation_extract,ML00008528_frag_0,ML00008528,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.462551
15303,validation_extract,ML00008528_frag_1,ML00008528,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.462735
15304,validation_extract,ML00005309_frag_0,ML00005309,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.489798
15305,validation_extract,ML00005309_frag_1,ML00005309,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.490066
15306,validation_extract,ML00005309_frag_2,ML00005309,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.490316
15307,validation_extract,ML00005309_frag_3,ML00005309,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.490570
15308,validation_extract,ML00005309_frag_4,ML00005309,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.490814
15309,validation_extract,ML00005309_frag_5,ML00005309,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.491057
15310,validation_extract,ML00005309_frag_6,ML00005309,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.491297
15311,validation_extract,ML00005309_frag_7,ML00005309,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.491540
15312,validation_extract,ML00005309_frag_8,ML00005309,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.491794
15313,validation_extract,ML00005309_frag_9,ML00005309,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.492196
15314,validation_extract,ML00005309_frag_10,ML00005309,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.492445
15315,validation_extract,ML00005309_frag_11,ML00005309,,13,[13*]O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,*O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,True,1,True,SINGLE,2026-03-19 06:56:33.493139
15316,validation_extract,ML00005309_frag_12,ML00005309,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.493397
15317,validation_extract,ML00006914_frag_0,ML00006914,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.559131
15318,validation_extract,ML00006914_frag_1,ML00006914,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.559296
15319,validation_extract,ML00006914_frag_2,ML00006914,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:33.559451
15320,validation_extract,ML00006914_frag_3,ML00006914,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.559600
15321,validation_extract,ML00006914_frag_4,ML00006914,,11,[11*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.559764
15322,validation_extract,ML00006914_frag_5,ML00006914,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.559910
15323,validation_extract,ML00006914_frag_6,ML00006914,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:33.560072
15324,validation_extract,ML00006914_frag_7,ML00006914,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.560216
15325,validation_extract,ML00006914_frag_8,ML00006914,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.560360
15326,validation_extract,ML00000954_frag_0,ML00000954,CHEMBL428008,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.608894
15327,validation_extract,ML00000954_frag_1,ML00000954,CHEMBL428008,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.609157
15328,validation_extract,ML00000954_frag_2,ML00000954,CHEMBL428008,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.609406
15329,validation_extract,ML00000954_frag_3,ML00000954,CHEMBL428008,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.609623
15330,validation_extract,ML00000954_frag_4,ML00000954,CHEMBL428008,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.609847
15331,validation_extract,ML00000954_frag_5,ML00000954,CHEMBL428008,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.610059
15332,validation_extract,ML00000954_frag_6,ML00000954,CHEMBL428008,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.610281
15333,validation_extract,ML00000954_frag_7,ML00000954,CHEMBL428008,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.610668
15334,validation_extract,ML00000954_frag_8,ML00000954,CHEMBL428008,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.610887
15335,validation_extract,ML00000954_frag_9,ML00000954,CHEMBL428008,13,[13*]OC(=O)C1CCCC1,*OC(=O)C1CCCC1,True,1,True,SINGLE,2026-03-19 06:56:33.611190
15336,validation_extract,ML00000954_frag_10,ML00000954,CHEMBL428008,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.611402
15337,validation_extract,ML00006138_frag_0,ML00006138,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.665975
15338,validation_extract,ML00006138_frag_1,ML00006138,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.666214
15339,validation_extract,ML00006138_frag_2,ML00006138,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.666438
15340,validation_extract,ML00006138_frag_3,ML00006138,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.666657
15341,validation_extract,ML00006138_frag_4,ML00006138,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.666872
15342,validation_extract,ML00006138_frag_5,ML00006138,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:33.667243
15343,validation_extract,ML00006138_frag_6,ML00006138,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.667464
15344,validation_extract,ML00006138_frag_7,ML00006138,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.667686
15345,validation_extract,ML00006138_frag_8,ML00006138,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.667900
15346,validation_extract,ML00006138_frag_9,ML00006138,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.668290
15347,validation_extract,ML00006138_frag_10,ML00006138,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.668512
15348,validation_extract,ML00006138_frag_11,ML00006138,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:33.668899
15349,validation_extract,ML00006138_frag_12,ML00006138,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.669115
15350,validation_extract,ML00006992_frag_0,ML00006992,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.729105
15351,validation_extract,ML00004312_frag_0,ML00004312,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.761948
15352,validation_extract,ML00004312_frag_1,ML00004312,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.762182
15353,validation_extract,ML00004312_frag_2,ML00004312,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.762393
15354,validation_extract,ML00004312_frag_3,ML00004312,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.762632
15355,validation_extract,ML00004312_frag_4,ML00004312,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.762859
15356,validation_extract,ML00004312_frag_5,ML00004312,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.763071
15357,validation_extract,ML00004312_frag_6,ML00004312,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.763273
15358,validation_extract,ML00004312_frag_7,ML00004312,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.763475
15359,validation_extract,ML00004312_frag_8,ML00004312,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.763688
15360,validation_extract,ML00004312_frag_9,ML00004312,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.764091
15361,validation_extract,ML00004312_frag_10,ML00004312,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.764299
15362,validation_extract,ML00004312_frag_11,ML00004312,,13,[13*]OC(=O)Cc1cccc([N+](=O)[O-])c1,*OC(=O)Cc1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:56:33.764658
15363,validation_extract,ML00004312_frag_12,ML00004312,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.764864
15364,validation_extract,ML00002767_frag_0,ML00002767,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.834203
15365,validation_extract,ML00002767_frag_1,ML00002767,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.834533
15366,validation_extract,ML00002767_frag_2,ML00002767,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.834840
15367,validation_extract,ML00002767_frag_3,ML00002767,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.835051
15368,validation_extract,ML00002767_frag_4,ML00002767,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.835265
15369,validation_extract,ML00002767_frag_5,ML00002767,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.835534
15370,validation_extract,ML00002767_frag_6,ML00002767,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.835810
15371,validation_extract,ML00002767_frag_7,ML00002767,,11,[11*]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.836316
15372,validation_extract,ML00002767_frag_8,ML00002767,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.836604
15373,validation_extract,ML00002767_frag_9,ML00002767,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.836829
15374,validation_extract,ML00002767_frag_10,ML00002767,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.837050
15375,validation_extract,ML00002767_frag_11,ML00002767,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:33.837262
15376,validation_extract,ML00005955_frag_0,ML00005955,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.903457
15377,validation_extract,ML00005955_frag_1,ML00005955,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:33.903711
15378,validation_extract,ML00005955_frag_2,ML00005955,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.904061
15379,validation_extract,ML00005955_frag_3,ML00005955,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.904319
15380,validation_extract,ML00005955_frag_4,ML00005955,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.904690
15381,validation_extract,ML00005955_frag_5,ML00005955,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.904925
15382,validation_extract,ML00005955_frag_6,ML00005955,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.905186
15383,validation_extract,ML00005955_frag_7,ML00005955,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.905562
15384,validation_extract,ML00005955_frag_8,ML00005955,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.905788
15385,validation_extract,ML00005955_frag_9,ML00005955,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.906007
15386,validation_extract,ML00005955_frag_10,ML00005955,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.906219
15387,validation_extract,ML00004467_frag_0,ML00004467,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:33.963354
15388,validation_extract,ML00004467_frag_1,ML00004467,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.963626
15389,validation_extract,ML00004467_frag_2,ML00004467,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.963888
15390,validation_extract,ML00004467_frag_3,ML00004467,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:33.964131
15391,validation_extract,ML00004467_frag_4,ML00004467,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.964374
15392,validation_extract,ML00004467_frag_5,ML00004467,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:33.964616
15393,validation_extract,ML00004467_frag_6,ML00004467,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.964853
15394,validation_extract,ML00004467_frag_7,ML00004467,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.965091
15395,validation_extract,ML00004467_frag_8,ML00004467,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:33.965343
15396,validation_extract,ML00004467_frag_9,ML00004467,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:33.965745
15397,validation_extract,ML00004467_frag_10,ML00004467,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.965993
15398,validation_extract,ML00004467_frag_11,ML00004467,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccccc4OC)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccccc4OC)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:33.966683
15399,validation_extract,ML00004467_frag_12,ML00004467,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:33.966940
15400,validation_extract,ML00007846_frag_0,ML00007846,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.028374
15401,validation_extract,ML00007846_frag_1,ML00007846,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.028564
15402,validation_extract,ML00007846_frag_2,ML00007846,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.028733
15403,validation_extract,ML00007846_frag_3,ML00007846,,11,[11*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:34.028905
15404,validation_extract,ML00005657_frag_0,ML00005657,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.068975
15405,validation_extract,ML00005657_frag_1,ML00005657,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.069218
15406,validation_extract,ML00005657_frag_2,ML00005657,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.069446
15407,validation_extract,ML00005657_frag_3,ML00005657,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.069664
15408,validation_extract,ML00005657_frag_4,ML00005657,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.069889
15409,validation_extract,ML00005657_frag_5,ML00005657,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.070105
15410,validation_extract,ML00005657_frag_6,ML00005657,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.070317
15411,validation_extract,ML00005657_frag_7,ML00005657,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.070541
15412,validation_extract,ML00005657_frag_8,ML00005657,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:34.070773
15413,validation_extract,ML00005657_frag_9,ML00005657,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.071162
15414,validation_extract,ML00005657_frag_10,ML00005657,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.071382
15415,validation_extract,ML00005657_frag_11,ML00005657,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:34.071897
15416,validation_extract,ML00005657_frag_12,ML00005657,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.072124
15417,validation_extract,ML00007990_frag_0,ML00007990,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.131728
15418,validation_extract,ML00007990_frag_1,ML00007990,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.131882
15419,validation_extract,ML00008397_frag_0,ML00008397,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.155848
15420,validation_extract,ML00008397_frag_1,ML00008397,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.156013
15421,validation_extract,ML00002782_frag_0,ML00002782,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.182250
15422,validation_extract,ML00002782_frag_1,ML00002782,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.182469
15423,validation_extract,ML00002782_frag_2,ML00002782,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.182677
15424,validation_extract,ML00002782_frag_3,ML00002782,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.182908
15425,validation_extract,ML00002782_frag_4,ML00002782,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:34.183153
15426,validation_extract,ML00002782_frag_5,ML00002782,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.183354
15427,validation_extract,ML00002782_frag_6,ML00002782,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.183549
15428,validation_extract,ML00002782_frag_7,ML00002782,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.183938
15429,validation_extract,ML00002782_frag_8,ML00002782,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.184143
15430,validation_extract,ML00002782_frag_9,ML00002782,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.184342
15431,validation_extract,ML00002782_frag_10,ML00002782,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.184540
15432,validation_extract,ML00003216_frag_0,ML00003216,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.254131
15433,validation_extract,ML00003216_frag_1,ML00003216,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.254370
15434,validation_extract,ML00003216_frag_2,ML00003216,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.254595
15435,validation_extract,ML00003216_frag_3,ML00003216,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.254804
15436,validation_extract,ML00003216_frag_4,ML00003216,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.255009
15437,validation_extract,ML00003216_frag_5,ML00003216,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.255215
15438,validation_extract,ML00003216_frag_6,ML00003216,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:34.255672
15439,validation_extract,ML00003216_frag_7,ML00003216,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.256036
15440,validation_extract,ML00003216_frag_8,ML00003216,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.256252
15441,validation_extract,ML00003216_frag_9,ML00003216,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.256458
15442,validation_extract,ML00003216_frag_10,ML00003216,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.256664
15443,validation_extract,ML00004617_frag_0,ML00004617,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.313319
15444,validation_extract,ML00004617_frag_1,ML00004617,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.313593
15445,validation_extract,ML00004617_frag_2,ML00004617,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.313849
15446,validation_extract,ML00004617_frag_3,ML00004617,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.314100
15447,validation_extract,ML00004617_frag_4,ML00004617,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.314361
15448,validation_extract,ML00004617_frag_5,ML00004617,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.314609
15449,validation_extract,ML00004617_frag_6,ML00004617,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.314853
15450,validation_extract,ML00004617_frag_7,ML00004617,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.315096
15451,validation_extract,ML00004617_frag_8,ML00004617,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.315337
15452,validation_extract,ML00004617_frag_9,ML00004617,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.315745
15453,validation_extract,ML00004617_frag_10,ML00004617,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.315997
15454,validation_extract,ML00004617_frag_11,ML00004617,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)OC)cn(C4CC4)c3cc2Cl)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)OC)cn(C4CC4)c3cc2Cl)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:34.316725
15455,validation_extract,ML00004617_frag_12,ML00004617,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.316989
15456,validation_extract,ML00005918_frag_0,ML00005918,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.379304
15457,validation_extract,ML00005918_frag_1,ML00005918,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.379546
15458,validation_extract,ML00005918_frag_2,ML00005918,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.379772
15459,validation_extract,ML00005918_frag_3,ML00005918,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.379981
15460,validation_extract,ML00005918_frag_4,ML00005918,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.380188
15461,validation_extract,ML00005918_frag_5,ML00005918,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.380394
15462,validation_extract,ML00005918_frag_6,ML00005918,,10,[10*]OC(=O)N/C=C/c1ccc(-c2ccccc2)cc1,*OC(=O)N/C=C/c1ccc(-c2ccccc2)cc1,True,1,True,SINGLE,2026-03-19 06:56:34.380840
15463,validation_extract,ML00005918_frag_7,ML00005918,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.381211
15464,validation_extract,ML00005918_frag_8,ML00005918,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.381421
15465,validation_extract,ML00005918_frag_9,ML00005918,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.381625
15466,validation_extract,ML00005918_frag_10,ML00005918,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.381835
15467,validation_extract,ML00003173_frag_0,ML00003173,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.437786
15468,validation_extract,ML00003173_frag_1,ML00003173,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.438050
15469,validation_extract,ML00003173_frag_2,ML00003173,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.438308
15470,validation_extract,ML00003173_frag_3,ML00003173,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.438519
15471,validation_extract,ML00003173_frag_4,ML00003173,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.438728
15472,validation_extract,ML00003173_frag_5,ML00003173,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.438929
15473,validation_extract,ML00003173_frag_6,ML00003173,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:34.439145
15474,validation_extract,ML00003173_frag_7,ML00003173,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.439513
15475,validation_extract,ML00003173_frag_8,ML00003173,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.439726
15476,validation_extract,ML00003173_frag_9,ML00003173,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.439933
15477,validation_extract,ML00003173_frag_10,ML00003173,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.440136
15478,validation_extract,ML00002143_frag_0,ML00002143,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.495348
15479,validation_extract,ML00002143_frag_1,ML00002143,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.495580
15480,validation_extract,ML00002143_frag_2,ML00002143,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.495802
15481,validation_extract,ML00002143_frag_3,ML00002143,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.496007
15482,validation_extract,ML00002143_frag_4,ML00002143,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.496208
15483,validation_extract,ML00002143_frag_5,ML00002143,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.496417
15484,validation_extract,ML00002143_frag_6,ML00002143,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:34.496821
15485,validation_extract,ML00002143_frag_7,ML00002143,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.497182
15486,validation_extract,ML00002143_frag_8,ML00002143,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.497391
15487,validation_extract,ML00002143_frag_9,ML00002143,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.497593
15488,validation_extract,ML00002143_frag_10,ML00002143,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.497790
15489,validation_extract,ML00007103_frag_0,ML00007103,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.553163
15490,validation_extract,ML00007103_frag_1,ML00007103,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.553343
15491,validation_extract,ML00007103_frag_2,ML00007103,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:34.553497
15492,validation_extract,ML00007103_frag_3,ML00007103,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.553652
15493,validation_extract,ML00007103_frag_4,ML00007103,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:34.553831
15494,validation_extract,ML00007103_frag_5,ML00007103,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.553992
15495,validation_extract,ML00007103_frag_6,ML00007103,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:34.554161
15496,validation_extract,ML00007103_frag_7,ML00007103,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.554358
15497,validation_extract,ML00007103_frag_8,ML00007103,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.554596
15498,validation_extract,ML00007135_frag_0,ML00007135,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.601638
15499,validation_extract,ML00007135_frag_1,ML00007135,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.601804
15500,validation_extract,ML00007135_frag_2,ML00007135,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.601956
15501,validation_extract,ML00007135_frag_3,ML00007135,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.602104
15502,validation_extract,ML00007135_frag_4,ML00007135,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.602257
15503,validation_extract,ML00007135_frag_5,ML00007135,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.602402
15504,validation_extract,ML00007135_frag_6,ML00007135,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.602547
15505,validation_extract,ML00007135_frag_7,ML00007135,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.602690
15506,validation_extract,ML00007135_frag_8,ML00007135,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.602833
15507,validation_extract,ML00007135_frag_9,ML00007135,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.602975
15508,validation_extract,ML00007135_frag_10,ML00007135,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:34.603134
15509,validation_extract,ML00007920_frag_0,ML00007920,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.654777
15510,validation_extract,ML00007920_frag_1,ML00007920,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.654936
15511,validation_extract,ML00006132_frag_0,ML00006132,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.680043
15512,validation_extract,ML00006132_frag_1,ML00006132,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.680320
15513,validation_extract,ML00006132_frag_2,ML00006132,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.680583
15514,validation_extract,ML00006132_frag_3,ML00006132,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.680804
15515,validation_extract,ML00006132_frag_4,ML00006132,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.681020
15516,validation_extract,ML00006132_frag_5,ML00006132,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.681234
15517,validation_extract,ML00006132_frag_6,ML00006132,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:34.681459
15518,validation_extract,ML00006132_frag_7,ML00006132,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.681832
15519,validation_extract,ML00006132_frag_8,ML00006132,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.682056
15520,validation_extract,ML00006132_frag_9,ML00006132,,13,[13*]OCOCCN(C)C,*OCOCCN(C)C,True,1,True,SINGLE,2026-03-19 06:56:34.682335
15521,validation_extract,ML00006132_frag_10,ML00006132,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.682557
15522,validation_extract,ML00001064_frag_0,ML00001064,CHEMBL3928290,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.736346
15523,validation_extract,ML00001064_frag_1,ML00001064,CHEMBL3928290,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.736507
15524,validation_extract,ML00001064_frag_2,ML00001064,CHEMBL3928290,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.736651
15525,validation_extract,ML00007492_frag_0,ML00007492,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.775070
15526,validation_extract,ML00007492_frag_1,ML00007492,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.775466
15527,validation_extract,ML00004306_frag_0,ML00004306,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.803817
15528,validation_extract,ML00004306_frag_1,ML00004306,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.804070
15529,validation_extract,ML00004306_frag_2,ML00004306,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.804309
15530,validation_extract,ML00004306_frag_3,ML00004306,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.804513
15531,validation_extract,ML00004306_frag_4,ML00004306,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.804709
15532,validation_extract,ML00004306_frag_5,ML00004306,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.804904
15533,validation_extract,ML00004306_frag_6,ML00004306,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:34.805109
15534,validation_extract,ML00004306_frag_7,ML00004306,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.805469
15535,validation_extract,ML00004306_frag_8,ML00004306,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.805669
15536,validation_extract,ML00004306_frag_9,ML00004306,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.805861
15537,validation_extract,ML00000098_frag_0,ML00000098,CHEMBL1200688,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.858095
15538,validation_extract,ML00000098_frag_1,ML00000098,CHEMBL1200688,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.858332
15539,validation_extract,ML00000098_frag_2,ML00000098,CHEMBL1200688,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.858548
15540,validation_extract,ML00000098_frag_3,ML00000098,CHEMBL1200688,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.858759
15541,validation_extract,ML00000098_frag_4,ML00000098,CHEMBL1200688,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.858968
15542,validation_extract,ML00000098_frag_5,ML00000098,CHEMBL1200688,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.859181
15543,validation_extract,ML00000098_frag_6,ML00000098,CHEMBL1200688,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.859390
15544,validation_extract,ML00000098_frag_7,ML00000098,CHEMBL1200688,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.859593
15545,validation_extract,ML00000098_frag_8,ML00000098,CHEMBL1200688,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.859793
15546,validation_extract,ML00000098_frag_9,ML00000098,CHEMBL1200688,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)OCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)OCC,True,1,True,SINGLE,2026-03-19 06:56:34.860246
15547,validation_extract,ML00000098_frag_10,ML00000098,CHEMBL1200688,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.860464
15548,validation_extract,ML00000098_frag_11,ML00000098,CHEMBL1200688,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:34.860826
15549,validation_extract,ML00000098_frag_12,ML00000098,CHEMBL1200688,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.861041
15550,validation_extract,ML00005836_frag_0,ML00005836,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.932425
15551,validation_extract,ML00005836_frag_1,ML00005836,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.932674
15552,validation_extract,ML00005836_frag_2,ML00005836,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:34.932907
15553,validation_extract,ML00005836_frag_3,ML00005836,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.933170
15554,validation_extract,ML00005836_frag_4,ML00005836,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:34.933446
15555,validation_extract,ML00005836_frag_5,ML00005836,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.933673
15556,validation_extract,ML00005836_frag_6,ML00005836,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.933893
15557,validation_extract,ML00005836_frag_7,ML00005836,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.934321
15558,validation_extract,ML00005836_frag_8,ML00005836,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.934547
15559,validation_extract,ML00005836_frag_9,ML00005836,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.934772
15560,validation_extract,ML00005836_frag_10,ML00005836,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.934990
15561,validation_extract,ML00005732_frag_0,ML00005732,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:34.992237
15562,validation_extract,ML00005732_frag_1,ML00005732,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.992474
15563,validation_extract,ML00005732_frag_2,ML00005732,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.992710
15564,validation_extract,ML00005732_frag_3,ML00005732,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:34.992931
15565,validation_extract,ML00005732_frag_4,ML00005732,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.993135
15566,validation_extract,ML00005732_frag_5,ML00005732,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.993390
15567,validation_extract,ML00005732_frag_6,ML00005732,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:34.993772
15568,validation_extract,ML00005732_frag_7,ML00005732,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.993987
15569,validation_extract,ML00005732_frag_8,ML00005732,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:34.994241
15570,validation_extract,ML00002418_frag_0,ML00002418,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.044624
15571,validation_extract,ML00002418_frag_1,ML00002418,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.044848
15572,validation_extract,ML00002418_frag_2,ML00002418,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.045056
15573,validation_extract,ML00002418_frag_3,ML00002418,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.045296
15574,validation_extract,ML00002418_frag_4,ML00002418,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:35.045540
15575,validation_extract,ML00002418_frag_5,ML00002418,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.045741
15576,validation_extract,ML00002418_frag_6,ML00002418,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.045939
15577,validation_extract,ML00002418_frag_7,ML00002418,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.046329
15578,validation_extract,ML00002418_frag_8,ML00002418,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.046533
15579,validation_extract,ML00002418_frag_9,ML00002418,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.046732
15580,validation_extract,ML00002418_frag_10,ML00002418,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.046924
15581,validation_extract,ML00004504_frag_0,ML00004504,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.103142
15582,validation_extract,ML00004504_frag_1,ML00004504,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.103409
15583,validation_extract,ML00004504_frag_2,ML00004504,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.103662
15584,validation_extract,ML00004504_frag_3,ML00004504,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.103902
15585,validation_extract,ML00004504_frag_4,ML00004504,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.104147
15586,validation_extract,ML00004504_frag_5,ML00004504,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:35.104519
15587,validation_extract,ML00004504_frag_6,ML00004504,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.104764
15588,validation_extract,ML00004504_frag_7,ML00004504,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.105002
15589,validation_extract,ML00004504_frag_8,ML00004504,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.105234
15590,validation_extract,ML00004504_frag_9,ML00004504,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:35.105760
15591,validation_extract,ML00004504_frag_10,ML00004504,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.106005
15592,validation_extract,ML00004504_frag_11,ML00004504,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:35.106415
15593,validation_extract,ML00004504_frag_12,ML00004504,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.106658
15594,validation_extract,ML00003448_frag_0,ML00003448,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.169001
15595,validation_extract,ML00003448_frag_1,ML00003448,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.169242
15596,validation_extract,ML00003448_frag_2,ML00003448,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.169471
15597,validation_extract,ML00003448_frag_3,ML00003448,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.169704
15598,validation_extract,ML00003448_frag_4,ML00003448,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.169912
15599,validation_extract,ML00003448_frag_5,ML00003448,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.170123
15600,validation_extract,ML00003448_frag_6,ML00003448,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.170342
15601,validation_extract,ML00003448_frag_7,ML00003448,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.170735
15602,validation_extract,ML00003448_frag_8,ML00003448,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.171355
15603,validation_extract,ML00003448_frag_9,ML00003448,,13,[13*]OC(=O)NCCNC(=O)C(C)C=C,*OC(=O)NCCNC(=O)C(C)C=C,True,1,True,SINGLE,2026-03-19 06:56:35.171950
15604,validation_extract,ML00003448_frag_10,ML00003448,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.172463
15605,validation_extract,ML00003883_frag_0,ML00003883,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.230593
15606,validation_extract,ML00003883_frag_1,ML00003883,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.230836
15607,validation_extract,ML00003883_frag_2,ML00003883,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.231055
15608,validation_extract,ML00003883_frag_3,ML00003883,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.231285
15609,validation_extract,ML00003883_frag_4,ML00003883,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.231499
15610,validation_extract,ML00003883_frag_5,ML00003883,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.231716
15611,validation_extract,ML00003883_frag_6,ML00003883,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.231923
15612,validation_extract,ML00003883_frag_7,ML00003883,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.232124
15613,validation_extract,ML00003883_frag_8,ML00003883,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.232345
15614,validation_extract,ML00003883_frag_9,ML00003883,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.232723
15615,validation_extract,ML00003883_frag_10,ML00003883,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.232928
15616,validation_extract,ML00003883_frag_11,ML00003883,,13,[13*]OC(=O)NCCc1ccc(O)cc1,*OC(=O)NCCc1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:56:35.233317
15617,validation_extract,ML00003883_frag_12,ML00003883,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.233525
15618,validation_extract,ML00005910_frag_0,ML00005910,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.295433
15619,validation_extract,ML00005910_frag_1,ML00005910,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.295675
15620,validation_extract,ML00005910_frag_2,ML00005910,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.295904
15621,validation_extract,ML00005910_frag_3,ML00005910,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.296114
15622,validation_extract,ML00005910_frag_4,ML00005910,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.296326
15623,validation_extract,ML00005910_frag_5,ML00005910,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.296532
15624,validation_extract,ML00005910_frag_6,ML00005910,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:35.296992
15625,validation_extract,ML00005910_frag_7,ML00005910,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.297366
15626,validation_extract,ML00005910_frag_8,ML00005910,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.297581
15627,validation_extract,ML00005910_frag_9,ML00005910,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.297790
15628,validation_extract,ML00005910_frag_10,ML00005910,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.297994
15629,validation_extract,ML00000114_frag_0,ML00000114,CHEMBL1668413,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.359589
15630,validation_extract,ML00000114_frag_1,ML00000114,CHEMBL1668413,5,[5*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:35.359757
15631,validation_extract,ML00000114_frag_2,ML00000114,CHEMBL1668413,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.359921
15632,validation_extract,ML00006229_frag_0,ML00006229,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.390504
15633,validation_extract,ML00006229_frag_1,ML00006229,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.390752
15634,validation_extract,ML00006229_frag_2,ML00006229,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.391059
15635,validation_extract,ML00006229_frag_3,ML00006229,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.391286
15636,validation_extract,ML00006229_frag_4,ML00006229,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.391507
15637,validation_extract,ML00006229_frag_5,ML00006229,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.391728
15638,validation_extract,ML00006229_frag_6,ML00006229,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.391958
15639,validation_extract,ML00006229_frag_7,ML00006229,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.392356
15640,validation_extract,ML00006229_frag_8,ML00006229,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.392582
15641,validation_extract,ML00006229_frag_9,ML00006229,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:35.392920
15642,validation_extract,ML00006229_frag_10,ML00006229,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.393145
15643,validation_extract,ML00004444_frag_0,ML00004444,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.456449
15644,validation_extract,ML00004444_frag_1,ML00004444,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.456743
15645,validation_extract,ML00004444_frag_2,ML00004444,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.456976
15646,validation_extract,ML00004444_frag_3,ML00004444,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.457214
15647,validation_extract,ML00004444_frag_4,ML00004444,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.457454
15648,validation_extract,ML00004444_frag_5,ML00004444,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.457680
15649,validation_extract,ML00004444_frag_6,ML00004444,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.457924
15650,validation_extract,ML00004444_frag_7,ML00004444,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.458147
15651,validation_extract,ML00004444_frag_8,ML00004444,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.458399
15652,validation_extract,ML00004444_frag_9,ML00004444,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.458797
15653,validation_extract,ML00004444_frag_10,ML00004444,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.459037
15654,validation_extract,ML00004444_frag_11,ML00004444,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:35.459692
15655,validation_extract,ML00004444_frag_12,ML00004444,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.459950
15656,validation_extract,ML00006181_frag_0,ML00006181,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.529944
15657,validation_extract,ML00006181_frag_1,ML00006181,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.530201
15658,validation_extract,ML00006181_frag_2,ML00006181,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.530469
15659,validation_extract,ML00006181_frag_3,ML00006181,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:56:35.530850
15660,validation_extract,ML00006181_frag_4,ML00006181,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.531091
15661,validation_extract,ML00006181_frag_5,ML00006181,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.531336
15662,validation_extract,ML00006181_frag_6,ML00006181,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.531576
15663,validation_extract,ML00006181_frag_7,ML00006181,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.531949
15664,validation_extract,ML00006181_frag_8,ML00006181,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.532198
15665,validation_extract,ML00006181_frag_9,ML00006181,,13,[13*]OC/C=C/c1cncc2ccccc12,*OC/C=C/c1cncc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:35.532617
15666,validation_extract,ML00006181_frag_10,ML00006181,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.532845
15667,validation_extract,ML00007668_frag_0,ML00007668,,3,[3*]CC(O)C(C)Cc1csc(C)n1,*CC(O)C(C)Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:56:35.598098
15668,validation_extract,ML00007668_frag_1,ML00007668,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.598299
15669,validation_extract,ML00007668_frag_2,ML00007668,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.598484
15670,validation_extract,ML00007668_frag_3,ML00007668,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.598650
15671,validation_extract,ML00007668_frag_4,ML00007668,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.598821
15672,validation_extract,ML00007668_frag_5,ML00007668,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.598985
15673,validation_extract,ML00007668_frag_6,ML00007668,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.599146
15674,validation_extract,ML00007668_frag_7,ML00007668,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.599306
15675,validation_extract,ML00007668_frag_8,ML00007668,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.599464
15676,validation_extract,ML00009008_frag_0,ML00009008,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.648432
15677,validation_extract,ML00009008_frag_1,ML00009008,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.648644
15678,validation_extract,ML00009008_frag_2,ML00009008,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.648842
15679,validation_extract,ML00009008_frag_3,ML00009008,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.649031
15680,validation_extract,ML00009008_frag_4,ML00009008,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.649217
15681,validation_extract,ML00009008_frag_5,ML00009008,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.649406
15682,validation_extract,ML00009008_frag_6,ML00009008,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.649590
15683,validation_extract,ML00009008_frag_7,ML00009008,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.649772
15684,validation_extract,ML00009008_frag_8,ML00009008,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.649966
15685,validation_extract,ML00009008_frag_9,ML00009008,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.650321
15686,validation_extract,ML00009008_frag_10,ML00009008,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.650517
15687,validation_extract,ML00009008_frag_11,ML00009008,,13,[13*]OCC(=O)/N=C/CC,*OCC(=O)/N=C/CC,True,1,True,SINGLE,2026-03-19 06:56:35.650790
15688,validation_extract,ML00009008_frag_12,ML00009008,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.650983
15689,validation_extract,ML00009203_frag_0,ML00009203,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.720530
15690,validation_extract,ML00009203_frag_1,ML00009203,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.720731
15691,validation_extract,ML00009203_frag_2,ML00009203,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.720917
15692,validation_extract,ML00009203_frag_3,ML00009203,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.721102
15693,validation_extract,ML00009203_frag_4,ML00009203,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.721283
15694,validation_extract,ML00009203_frag_5,ML00009203,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.721462
15695,validation_extract,ML00009203_frag_6,ML00009203,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.721639
15696,validation_extract,ML00009203_frag_7,ML00009203,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.721815
15697,validation_extract,ML00009203_frag_8,ML00009203,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.722175
15698,validation_extract,ML00009203_frag_9,ML00009203,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.722361
15699,validation_extract,ML00009203_frag_10,ML00009203,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.722547
15700,validation_extract,ML00007346_frag_0,ML00007346,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.775006
15701,validation_extract,ML00007346_frag_1,ML00007346,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.775192
15702,validation_extract,ML00002462_frag_0,ML00002462,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.801683
15703,validation_extract,ML00002462_frag_1,ML00002462,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.801895
15704,validation_extract,ML00002462_frag_2,ML00002462,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.802094
15705,validation_extract,ML00002462_frag_3,ML00002462,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.802289
15706,validation_extract,ML00002462_frag_4,ML00002462,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.802482
15707,validation_extract,ML00002462_frag_5,ML00002462,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.802672
15708,validation_extract,ML00002462_frag_6,ML00002462,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.802862
15709,validation_extract,ML00002462_frag_7,ML00002462,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.803053
15710,validation_extract,ML00002462_frag_8,ML00002462,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:35.803254
15711,validation_extract,ML00002462_frag_9,ML00002462,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.803643
15712,validation_extract,ML00002462_frag_10,ML00002462,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.803845
15713,validation_extract,ML00002462_frag_11,ML00002462,,13,[13*]OC(=O)Cc1ccccc1F,*OC(=O)Cc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:56:35.804164
15714,validation_extract,ML00002462_frag_12,ML00002462,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.804364
15715,validation_extract,ML00003768_frag_0,ML00003768,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.865769
15716,validation_extract,ML00003768_frag_1,ML00003768,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.865979
15717,validation_extract,ML00003768_frag_2,ML00003768,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.866179
15718,validation_extract,ML00003768_frag_3,ML00003768,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:35.866367
15719,validation_extract,ML00003768_frag_4,ML00003768,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.866554
15720,validation_extract,ML00003768_frag_5,ML00003768,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.866740
15721,validation_extract,ML00003768_frag_6,ML00003768,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.866925
15722,validation_extract,ML00003768_frag_7,ML00003768,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.867109
15723,validation_extract,ML00003768_frag_8,ML00003768,,10,[10*]OCCNCc1ccccc1,*OCCNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:35.867423
15724,validation_extract,ML00003768_frag_9,ML00003768,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.867775
15725,validation_extract,ML00003768_frag_10,ML00003768,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.867972
15726,validation_extract,ML00003768_frag_11,ML00003768,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.868161
15727,validation_extract,ML00003768_frag_12,ML00003768,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.868344
15728,validation_extract,ML00000107_frag_0,ML00000107,CHEMBL1668415,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.927147
15729,validation_extract,ML00000107_frag_1,ML00000107,CHEMBL1668415,5,[5*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:56:35.927317
15730,validation_extract,ML00000107_frag_2,ML00000107,CHEMBL1668415,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.927476
15731,validation_extract,ML00007498_frag_0,ML00007498,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.965570
15732,validation_extract,ML00007498_frag_1,ML00007498,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.965749
15733,validation_extract,ML00002189_frag_0,ML00002189,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:35.991571
15734,validation_extract,ML00002189_frag_1,ML00002189,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.991805
15735,validation_extract,ML00002189_frag_2,ML00002189,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.992024
15736,validation_extract,ML00002189_frag_3,ML00002189,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.992229
15737,validation_extract,ML00002189_frag_4,ML00002189,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.992431
15738,validation_extract,ML00002189_frag_5,ML00002189,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.992633
15739,validation_extract,ML00002189_frag_6,ML00002189,,10,[10*]OC(=O)NNCCc1cnc2ccccc2c1,*OC(=O)NNCCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:35.993044
15740,validation_extract,ML00002189_frag_7,ML00002189,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:35.993404
15741,validation_extract,ML00002189_frag_8,ML00002189,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.993615
15742,validation_extract,ML00002189_frag_9,ML00002189,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:35.993818
15743,validation_extract,ML00002189_frag_10,ML00002189,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:35.994014
15744,validation_extract,ML00004225_frag_0,ML00004225,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.049407
15745,validation_extract,ML00004225_frag_1,ML00004225,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.049659
15746,validation_extract,ML00004225_frag_2,ML00004225,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.049906
15747,validation_extract,ML00004225_frag_3,ML00004225,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.050107
15748,validation_extract,ML00004225_frag_4,ML00004225,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.050311
15749,validation_extract,ML00004225_frag_5,ML00004225,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.050510
15750,validation_extract,ML00004225_frag_6,ML00004225,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.050717
15751,validation_extract,ML00004225_frag_7,ML00004225,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.051091
15752,validation_extract,ML00004225_frag_8,ML00004225,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.051301
15753,validation_extract,ML00004225_frag_9,ML00004225,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.051501
15754,validation_extract,ML00004295_frag_0,ML00004295,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.103480
15755,validation_extract,ML00004295_frag_1,ML00004295,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.103714
15756,validation_extract,ML00004295_frag_2,ML00004295,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.103935
15757,validation_extract,ML00004295_frag_3,ML00004295,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.104135
15758,validation_extract,ML00004295_frag_4,ML00004295,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.104332
15759,validation_extract,ML00004295_frag_5,ML00004295,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.104562
15760,validation_extract,ML00004295_frag_6,ML00004295,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.104920
15761,validation_extract,ML00004295_frag_7,ML00004295,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.105122
15762,validation_extract,ML00004295_frag_8,ML00004295,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.105351
15763,validation_extract,ML00008000_frag_0,ML00008000,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.157197
15764,validation_extract,ML00004453_frag_0,ML00004453,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.182925
15765,validation_extract,ML00004453_frag_1,ML00004453,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.183176
15766,validation_extract,ML00004453_frag_2,ML00004453,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.183412
15767,validation_extract,ML00004453_frag_3,ML00004453,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.183646
15768,validation_extract,ML00004453_frag_4,ML00004453,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.183877
15769,validation_extract,ML00004453_frag_5,ML00004453,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.184104
15770,validation_extract,ML00004453_frag_6,ML00004453,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.184332
15771,validation_extract,ML00004453_frag_7,ML00004453,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.184574
15772,validation_extract,ML00004453_frag_8,ML00004453,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.184967
15773,validation_extract,ML00004453_frag_9,ML00004453,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.185201
15774,validation_extract,ML00004453_frag_10,ML00004453,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:36.185832
15775,validation_extract,ML00004453_frag_11,ML00004453,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.186076
15776,validation_extract,ML00004298_frag_0,ML00004298,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.246838
15777,validation_extract,ML00004298_frag_1,ML00004298,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.247087
15778,validation_extract,ML00004298_frag_2,ML00004298,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.247320
15779,validation_extract,ML00004298_frag_3,ML00004298,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.247515
15780,validation_extract,ML00004298_frag_4,ML00004298,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.247707
15781,validation_extract,ML00004298_frag_5,ML00004298,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.247897
15782,validation_extract,ML00004298_frag_6,ML00004298,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.248102
15783,validation_extract,ML00004298_frag_7,ML00004298,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.248453
15784,validation_extract,ML00004298_frag_8,ML00004298,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.248646
15785,validation_extract,ML00004298_frag_9,ML00004298,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.248836
15786,validation_extract,ML00002348_frag_0,ML00002348,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.308080
15787,validation_extract,ML00002348_frag_1,ML00002348,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.308349
15788,validation_extract,ML00002348_frag_2,ML00002348,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.308603
15789,validation_extract,ML00002348_frag_3,ML00002348,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.308815
15790,validation_extract,ML00002348_frag_4,ML00002348,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.309023
15791,validation_extract,ML00002348_frag_5,ML00002348,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.309230
15792,validation_extract,ML00002348_frag_6,ML00002348,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.309453
15793,validation_extract,ML00002348_frag_7,ML00002348,,11,[11*]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.309838
15794,validation_extract,ML00002348_frag_8,ML00002348,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.310049
15795,validation_extract,ML00002348_frag_9,ML00002348,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.310256
15796,validation_extract,ML00002348_frag_10,ML00002348,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.310457
15797,validation_extract,ML00004155_frag_0,ML00004155,,3,[3*][C@@H](C)CC,*[C@@H](C)CC,True,1,True,SINGLE,2026-03-19 06:56:36.378860
15798,validation_extract,ML00004155_frag_1,ML00004155,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.379076
15799,validation_extract,ML00004155_frag_2,ML00004155,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.379275
15800,validation_extract,ML00004155_frag_3,ML00004155,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.379471
15801,validation_extract,ML00004155_frag_4,ML00004155,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.379667
15802,validation_extract,ML00004155_frag_5,ML00004155,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.379857
15803,validation_extract,ML00004155_frag_6,ML00004155,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.380055
15804,validation_extract,ML00004155_frag_7,ML00004155,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.380243
15805,validation_extract,ML00004155_frag_8,ML00004155,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.380600
15806,validation_extract,ML00004155_frag_9,ML00004155,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.380799
15807,validation_extract,ML00004155_frag_10,ML00004155,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:36.381138
15808,validation_extract,ML00004155_frag_11,ML00004155,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.381342
15809,validation_extract,ML00003798_frag_0,ML00003798,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.438797
15810,validation_extract,ML00003798_frag_1,ML00003798,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.439009
15811,validation_extract,ML00003798_frag_2,ML00003798,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.439205
15812,validation_extract,ML00003798_frag_3,ML00003798,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.439397
15813,validation_extract,ML00003798_frag_4,ML00003798,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.439586
15814,validation_extract,ML00003798_frag_5,ML00003798,,7,[7*]=NOCOCc1ccccc1,*=NOCOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:36.439932
15815,validation_extract,ML00003798_frag_6,ML00003798,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.440127
15816,validation_extract,ML00003798_frag_7,ML00003798,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.440315
15817,validation_extract,ML00003798_frag_8,ML00003798,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.440513
15818,validation_extract,ML00003798_frag_9,ML00003798,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.440857
15819,validation_extract,ML00003798_frag_10,ML00003798,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.441050
15820,validation_extract,ML00003798_frag_11,ML00003798,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.441237
15821,validation_extract,ML00003798_frag_12,ML00003798,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.441423
15822,validation_extract,ML00002817_frag_0,ML00002817,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.501849
15823,validation_extract,ML00002817_frag_1,ML00002817,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.502164
15824,validation_extract,ML00002817_frag_2,ML00002817,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.502381
15825,validation_extract,ML00002817_frag_3,ML00002817,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.502587
15826,validation_extract,ML00002817_frag_4,ML00002817,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.502795
15827,validation_extract,ML00002817_frag_5,ML00002817,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.503011
15828,validation_extract,ML00002817_frag_6,ML00002817,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.503378
15829,validation_extract,ML00002817_frag_7,ML00002817,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.503588
15830,validation_extract,ML00002817_frag_8,ML00002817,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.503799
15831,validation_extract,ML00002817_frag_9,ML00002817,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.504001
15832,validation_extract,ML00002843_frag_0,ML00002843,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.554525
15833,validation_extract,ML00002843_frag_1,ML00002843,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.554767
15834,validation_extract,ML00002843_frag_2,ML00002843,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.554994
15835,validation_extract,ML00002843_frag_3,ML00002843,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.555208
15836,validation_extract,ML00002843_frag_4,ML00002843,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.555416
15837,validation_extract,ML00002843_frag_5,ML00002843,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.555626
15838,validation_extract,ML00002843_frag_6,ML00002843,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:36.556092
15839,validation_extract,ML00002843_frag_7,ML00002843,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.556473
15840,validation_extract,ML00002843_frag_8,ML00002843,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.556696
15841,validation_extract,ML00002843_frag_9,ML00002843,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.556905
15842,validation_extract,ML00002843_frag_10,ML00002843,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.557111
15843,validation_extract,ML00002843_frag_11,ML00002843,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:36.557316
15844,validation_extract,ML00000246_frag_0,ML00000246,CHEMBL82750,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.628100
15845,validation_extract,ML00000246_frag_1,ML00000246,CHEMBL82750,11,[11*]=NOCC(=O)N1CCOCC1,*=NOCC(=O)N1CCOCC1,True,1,True,DOUBLE,2026-03-19 06:56:36.628421
15846,validation_extract,ML00002519_frag_0,ML00002519,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.656293
15847,validation_extract,ML00002519_frag_1,ML00002519,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.656522
15848,validation_extract,ML00002519_frag_2,ML00002519,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.656738
15849,validation_extract,ML00002519_frag_3,ML00002519,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.656952
15850,validation_extract,ML00002519_frag_4,ML00002519,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.657149
15851,validation_extract,ML00002519_frag_5,ML00002519,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:36.657382
15852,validation_extract,ML00002519_frag_6,ML00002519,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.657739
15853,validation_extract,ML00002519_frag_7,ML00002519,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.657942
15854,validation_extract,ML00002519_frag_8,ML00002519,,13,[13*]OC(=O)Cc1ccc2c(c1)OCO2,*OC(=O)Cc1ccc2c(c1)OCO2,True,1,True,SINGLE,2026-03-19 06:56:36.658304
15855,validation_extract,ML00002519_frag_9,ML00002519,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.658506
15856,validation_extract,ML00008378_frag_0,ML00008378,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.715561
15857,validation_extract,ML00008378_frag_1,ML00008378,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.715732
15858,validation_extract,ML00008378_frag_2,ML00008378,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.715889
15859,validation_extract,ML00008378_frag_3,ML00008378,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.716041
15860,validation_extract,ML00002425_frag_0,ML00002425,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.747605
15861,validation_extract,ML00002425_frag_1,ML00002425,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.747872
15862,validation_extract,ML00002425_frag_2,ML00002425,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.748128
15863,validation_extract,ML00002425_frag_3,ML00002425,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.748341
15864,validation_extract,ML00002425_frag_4,ML00002425,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.748548
15865,validation_extract,ML00002425_frag_5,ML00002425,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.748751
15866,validation_extract,ML00002425_frag_6,ML00002425,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.748965
15867,validation_extract,ML00002425_frag_7,ML00002425,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.749328
15868,validation_extract,ML00002425_frag_8,ML00002425,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.749541
15869,validation_extract,ML00002425_frag_9,ML00002425,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.749751
15870,validation_extract,ML00002425_frag_10,ML00002425,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.749964
15871,validation_extract,ML00004297_frag_0,ML00004297,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.803722
15872,validation_extract,ML00004297_frag_1,ML00004297,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.803968
15873,validation_extract,ML00004297_frag_2,ML00004297,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.804202
15874,validation_extract,ML00004297_frag_3,ML00004297,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.804400
15875,validation_extract,ML00004297_frag_4,ML00004297,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.804591
15876,validation_extract,ML00004297_frag_5,ML00004297,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.804782
15877,validation_extract,ML00004297_frag_6,ML00004297,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.804985
15878,validation_extract,ML00004297_frag_7,ML00004297,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.805335
15879,validation_extract,ML00004297_frag_8,ML00004297,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.805530
15880,validation_extract,ML00004297_frag_9,ML00004297,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.805722
15881,validation_extract,ML00004297_frag_10,ML00004297,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.805915
15882,validation_extract,ML00004468_frag_0,ML00004468,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.861579
15883,validation_extract,ML00004468_frag_1,ML00004468,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.861844
15884,validation_extract,ML00004468_frag_2,ML00004468,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.862099
15885,validation_extract,ML00004468_frag_3,ML00004468,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.862344
15886,validation_extract,ML00004468_frag_4,ML00004468,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.862583
15887,validation_extract,ML00004468_frag_5,ML00004468,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.862824
15888,validation_extract,ML00004468_frag_6,ML00004468,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.863063
15889,validation_extract,ML00004468_frag_7,ML00004468,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.863300
15890,validation_extract,ML00004468_frag_8,ML00004468,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.863553
15891,validation_extract,ML00004468_frag_9,ML00004468,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.863957
15892,validation_extract,ML00004468_frag_10,ML00004468,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.864204
15893,validation_extract,ML00004468_frag_11,ML00004468,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4cccc(OC)c4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4cccc(OC)c4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:36.864907
15894,validation_extract,ML00004468_frag_12,ML00004468,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.865162
15895,validation_extract,ML00009028_frag_0,ML00009028,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.927322
15896,validation_extract,ML00009028_frag_1,ML00009028,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.927543
15897,validation_extract,ML00009028_frag_2,ML00009028,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.927747
15898,validation_extract,ML00009028_frag_3,ML00009028,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:36.927937
15899,validation_extract,ML00009028_frag_4,ML00009028,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.928124
15900,validation_extract,ML00009028_frag_5,ML00009028,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.928310
15901,validation_extract,ML00009028_frag_6,ML00009028,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:36.928507
15902,validation_extract,ML00009028_frag_7,ML00009028,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:56:36.928876
15903,validation_extract,ML00009028_frag_8,ML00009028,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.929070
15904,validation_extract,ML00009028_frag_9,ML00009028,,13,[13*]OC(=O)OCC=C,*OC(=O)OCC=C,True,1,True,SINGLE,2026-03-19 06:56:36.929321
15905,validation_extract,ML00009028_frag_10,ML00009028,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.929508
15906,validation_extract,ML00009170_frag_0,ML00009170,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:36.985401
15907,validation_extract,ML00009170_frag_1,ML00009170,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.985599
15908,validation_extract,ML00009170_frag_2,ML00009170,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.985786
15909,validation_extract,ML00009170_frag_3,ML00009170,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:36.985967
15910,validation_extract,ML00009170_frag_4,ML00009170,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.986143
15911,validation_extract,ML00009170_frag_5,ML00009170,,7,[7*]=N,*=N,True,1,True,DOUBLE,2026-03-19 06:56:36.986317
15912,validation_extract,ML00009170_frag_6,ML00009170,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.986492
15913,validation_extract,ML00009170_frag_7,ML00009170,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.986669
15914,validation_extract,ML00009170_frag_8,ML00009170,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:36.987017
15915,validation_extract,ML00009170_frag_9,ML00009170,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.987200
15916,validation_extract,ML00009170_frag_10,ML00009170,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:36.987391
15917,validation_extract,ML00006359_frag_0,ML00006359,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.042385
15918,validation_extract,ML00006359_frag_1,ML00006359,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.042631
15919,validation_extract,ML00006359_frag_2,ML00006359,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.042863
15920,validation_extract,ML00006359_frag_3,ML00006359,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.043080
15921,validation_extract,ML00006359_frag_4,ML00006359,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.043295
15922,validation_extract,ML00006359_frag_5,ML00006359,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.043512
15923,validation_extract,ML00006359_frag_6,ML00006359,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:37.043976
15924,validation_extract,ML00006359_frag_7,ML00006359,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.044352
15925,validation_extract,ML00006359_frag_8,ML00006359,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.044573
15926,validation_extract,ML00006359_frag_9,ML00006359,,13,[13*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:37.044833
15927,validation_extract,ML00006359_frag_10,ML00006359,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.045048
15928,validation_extract,ML00009749_frag_0,ML00009749,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.107783
15929,validation_extract,ML00009749_frag_1,ML00009749,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.107988
15930,validation_extract,ML00009749_frag_2,ML00009749,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.108177
15931,validation_extract,ML00009749_frag_3,ML00009749,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.108361
15932,validation_extract,ML00009749_frag_4,ML00009749,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.108543
15933,validation_extract,ML00009749_frag_5,ML00009749,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.108725
15934,validation_extract,ML00009749_frag_6,ML00009749,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.108903
15935,validation_extract,ML00009749_frag_7,ML00009749,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.109084
15936,validation_extract,ML00009749_frag_8,ML00009749,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:37.109275
15937,validation_extract,ML00009749_frag_9,ML00009749,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.109612
15938,validation_extract,ML00009749_frag_10,ML00009749,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.109810
15939,validation_extract,ML00009749_frag_11,ML00009749,,13,[13*]OCC(=O)NCCC,*OCC(=O)NCCC,True,1,True,SINGLE,2026-03-19 06:56:37.110060
15940,validation_extract,ML00009749_frag_12,ML00009749,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.110242
15941,validation_extract,ML00004184_frag_0,ML00004184,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.171562
15942,validation_extract,ML00004184_frag_1,ML00004184,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.171775
15943,validation_extract,ML00004184_frag_2,ML00004184,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.171973
15944,validation_extract,ML00004184_frag_3,ML00004184,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.172164
15945,validation_extract,ML00004184_frag_4,ML00004184,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.172356
15946,validation_extract,ML00004184_frag_5,ML00004184,,7,[7*]N(C)C,*N(C)C,True,1,True,SINGLE,2026-03-19 06:56:37.172574
15947,validation_extract,ML00004184_frag_6,ML00004184,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.172764
15948,validation_extract,ML00004184_frag_7,ML00004184,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.172953
15949,validation_extract,ML00004184_frag_8,ML00004184,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.173146
15950,validation_extract,ML00004184_frag_9,ML00004184,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.173494
15951,validation_extract,ML00004184_frag_10,ML00004184,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.173695
15952,validation_extract,ML00004184_frag_11,ML00004184,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:37.174027
15953,validation_extract,ML00004184_frag_12,ML00004184,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.174221
15954,validation_extract,ML00003172_frag_0,ML00003172,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.234908
15955,validation_extract,ML00003172_frag_1,ML00003172,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.235144
15956,validation_extract,ML00003172_frag_2,ML00003172,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.235366
15957,validation_extract,ML00003172_frag_3,ML00003172,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.235576
15958,validation_extract,ML00003172_frag_4,ML00003172,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.235781
15959,validation_extract,ML00003172_frag_5,ML00003172,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.235985
15960,validation_extract,ML00003172_frag_6,ML00003172,,10,[10*]OC(=O)NNCCc1cccc(-c2ncccn2)c1,*OC(=O)NNCCc1cccc(-c2ncccn2)c1,True,1,True,SINGLE,2026-03-19 06:56:37.236427
15961,validation_extract,ML00003172_frag_7,ML00003172,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.236789
15962,validation_extract,ML00003172_frag_8,ML00003172,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.237006
15963,validation_extract,ML00003172_frag_9,ML00003172,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.237212
15964,validation_extract,ML00003172_frag_10,ML00003172,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.237412
15965,validation_extract,ML00010814_frag_0,ML00010814,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.291250
15966,validation_extract,ML00010814_frag_1,ML00010814,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.291442
15967,validation_extract,ML00004256_frag_0,ML00004256,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.316894
15968,validation_extract,ML00004256_frag_1,ML00004256,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.317136
15969,validation_extract,ML00004256_frag_2,ML00004256,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.317369
15970,validation_extract,ML00004256_frag_3,ML00004256,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.317565
15971,validation_extract,ML00004256_frag_4,ML00004256,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.317754
15972,validation_extract,ML00004256_frag_5,ML00004256,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.317944
15973,validation_extract,ML00004256_frag_6,ML00004256,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:37.318146
15974,validation_extract,ML00004256_frag_7,ML00004256,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.318493
15975,validation_extract,ML00004256_frag_8,ML00004256,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.318689
15976,validation_extract,ML00004256_frag_9,ML00004256,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.318878
15977,validation_extract,ML00008174_frag_0,ML00008174,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.369194
15978,validation_extract,ML00010249_frag_0,ML00010249,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.391408
15979,validation_extract,ML00010249_frag_1,ML00010249,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.391599
15980,validation_extract,ML00007401_frag_0,ML00007401,,3,[3*]C(C)O,*C(C)O,True,1,True,SINGLE,2026-03-19 06:56:37.417142
15981,validation_extract,ML00007401_frag_1,ML00007401,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.417346
15982,validation_extract,ML00007401_frag_2,ML00007401,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.417534
15983,validation_extract,ML00007401_frag_3,ML00007401,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.417759
15984,validation_extract,ML00007401_frag_4,ML00007401,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.417957
15985,validation_extract,ML00008092_frag_0,ML00008092,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.452490
15986,validation_extract,ML00008727_frag_0,ML00008727,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.473594
15987,validation_extract,ML00008727_frag_1,ML00008727,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.473767
15988,validation_extract,ML00003805_frag_0,ML00003805,,3,[3*][C@H]1C[C@H](C)C1,*[C@H]1C[C@H](C)C1,True,1,True,SINGLE,2026-03-19 06:56:37.500572
15989,validation_extract,ML00003805_frag_1,ML00003805,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.500805
15990,validation_extract,ML00003805_frag_2,ML00003805,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.501018
15991,validation_extract,ML00003805_frag_3,ML00003805,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.501223
15992,validation_extract,ML00003805_frag_4,ML00003805,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.501427
15993,validation_extract,ML00003805_frag_5,ML00003805,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.501630
15994,validation_extract,ML00003805_frag_6,ML00003805,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.501835
15995,validation_extract,ML00003805_frag_7,ML00003805,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.502031
15996,validation_extract,ML00003805_frag_8,ML00003805,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.502400
15997,validation_extract,ML00003805_frag_9,ML00003805,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.502610
15998,validation_extract,ML00003805_frag_10,ML00003805,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:37.502966
15999,validation_extract,ML00003805_frag_11,ML00003805,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.503171
16000,validation_extract,ML00008322_frag_0,ML00008322,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.559557
16001,validation_extract,ML00008322_frag_1,ML00008322,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.559721
16002,validation_extract,ML00002789_frag_0,ML00002789,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.586026
16003,validation_extract,ML00002789_frag_1,ML00002789,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.586251
16004,validation_extract,ML00002789_frag_2,ML00002789,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.586460
16005,validation_extract,ML00002789_frag_3,ML00002789,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.586707
16006,validation_extract,ML00002789_frag_4,ML00002789,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:37.586958
16007,validation_extract,ML00002789_frag_5,ML00002789,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.587169
16008,validation_extract,ML00002789_frag_6,ML00002789,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.587377
16009,validation_extract,ML00002789_frag_7,ML00002789,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.587780
16010,validation_extract,ML00002789_frag_8,ML00002789,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.587995
16011,validation_extract,ML00002789_frag_9,ML00002789,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.588202
16012,validation_extract,ML00002789_frag_10,ML00002789,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.588406
16013,validation_extract,ML00009221_frag_0,ML00009221,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.642954
16014,validation_extract,ML00009221_frag_1,ML00009221,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:37.643196
16015,validation_extract,ML00009221_frag_2,ML00009221,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.643389
16016,validation_extract,ML00009221_frag_3,ML00009221,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.643575
16017,validation_extract,ML00009221_frag_4,ML00009221,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.643758
16018,validation_extract,ML00009221_frag_5,ML00009221,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.643941
16019,validation_extract,ML00009221_frag_6,ML00009221,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:37.644134
16020,validation_extract,ML00009221_frag_7,ML00009221,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.644483
16021,validation_extract,ML00009221_frag_8,ML00009221,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.644678
16022,validation_extract,ML00009221_frag_9,ML00009221,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.644872
16023,validation_extract,ML00009221_frag_10,ML00009221,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.645063
16024,validation_extract,ML00003485_frag_0,ML00003485,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.700143
16025,validation_extract,ML00003485_frag_1,ML00003485,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.700362
16026,validation_extract,ML00003485_frag_2,ML00003485,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.700576
16027,validation_extract,ML00003485_frag_3,ML00003485,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.700767
16028,validation_extract,ML00003485_frag_4,ML00003485,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.700962
16029,validation_extract,ML00003485_frag_5,ML00003485,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.701158
16030,validation_extract,ML00003485_frag_6,ML00003485,,10,[10*]OCCNCc1ccccc1,*OCCNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:37.701481
16031,validation_extract,ML00003485_frag_7,ML00003485,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.701837
16032,validation_extract,ML00003485_frag_8,ML00003485,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.702040
16033,validation_extract,ML00003485_frag_9,ML00003485,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.702228
16034,validation_extract,ML00003485_frag_10,ML00003485,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.702418
16035,validation_extract,ML00002871_frag_0,ML00002871,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.757395
16036,validation_extract,ML00002871_frag_1,ML00002871,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.757640
16037,validation_extract,ML00002871_frag_2,ML00002871,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.757877
16038,validation_extract,ML00002871_frag_3,ML00002871,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.758098
16039,validation_extract,ML00002871_frag_4,ML00002871,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.758313
16040,validation_extract,ML00002871_frag_5,ML00002871,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.758530
16041,validation_extract,ML00002871_frag_6,ML00002871,,10,[10*]OC(=O)NN(C)CCc1ccc(-c2ncccn2)cc1F,*OC(=O)NN(C)CCc1ccc(-c2ncccn2)cc1F,True,1,True,SINGLE,2026-03-19 06:56:37.758993
16042,validation_extract,ML00002871_frag_7,ML00002871,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.759369
16043,validation_extract,ML00002871_frag_8,ML00002871,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.759590
16044,validation_extract,ML00002871_frag_9,ML00002871,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.759805
16045,validation_extract,ML00002871_frag_10,ML00002871,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.760016
16046,validation_extract,ML00005398_frag_0,ML00005398,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.818644
16047,validation_extract,ML00005398_frag_1,ML00005398,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.818972
16048,validation_extract,ML00005398_frag_2,ML00005398,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.819286
16049,validation_extract,ML00005398_frag_3,ML00005398,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.819558
16050,validation_extract,ML00005398_frag_4,ML00005398,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.819828
16051,validation_extract,ML00005398_frag_5,ML00005398,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.820100
16052,validation_extract,ML00005398_frag_6,ML00005398,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:37.820381
16053,validation_extract,ML00005398_frag_7,ML00005398,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.820810
16054,validation_extract,ML00005398_frag_8,ML00005398,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.821094
16055,validation_extract,ML00005398_frag_9,ML00005398,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:37.821823
16056,validation_extract,ML00005398_frag_10,ML00005398,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.822167
16057,validation_extract,ML00007985_frag_0,ML00007985,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.876579
16058,validation_extract,ML00007961_frag_0,ML00007961,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.897002
16059,validation_extract,ML00007961_frag_1,ML00007961,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.897169
16060,validation_extract,ML00000432_frag_0,ML00000432,CHEMBL273275,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.932077
16061,validation_extract,ML00000432_frag_1,ML00000432,CHEMBL273275,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.932353
16062,validation_extract,ML00000432_frag_2,ML00000432,CHEMBL273275,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.932614
16063,validation_extract,ML00000432_frag_3,ML00000432,CHEMBL273275,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.932838
16064,validation_extract,ML00000432_frag_4,ML00000432,CHEMBL273275,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.933057
16065,validation_extract,ML00000432_frag_5,ML00000432,CHEMBL273275,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.933282
16066,validation_extract,ML00000432_frag_6,ML00000432,CHEMBL273275,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:37.933512
16067,validation_extract,ML00000432_frag_7,ML00000432,CHEMBL273275,11,[11*]OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.933942
16068,validation_extract,ML00000432_frag_8,ML00000432,CHEMBL273275,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.934171
16069,validation_extract,ML00000432_frag_9,ML00000432,CHEMBL273275,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:37.934511
16070,validation_extract,ML00000432_frag_10,ML00000432,CHEMBL273275,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.934733
16071,validation_extract,ML00004302_frag_0,ML00004302,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:37.996402
16072,validation_extract,ML00004302_frag_1,ML00004302,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.996656
16073,validation_extract,ML00004302_frag_2,ML00004302,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.996869
16074,validation_extract,ML00004302_frag_3,ML00004302,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:37.997092
16075,validation_extract,ML00004302_frag_4,ML00004302,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.997293
16076,validation_extract,ML00004302_frag_5,ML00004302,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.997493
16077,validation_extract,ML00004302_frag_6,ML00004302,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:37.997702
16078,validation_extract,ML00004302_frag_7,ML00004302,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:37.998219
16079,validation_extract,ML00004302_frag_8,ML00004302,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.998433
16080,validation_extract,ML00004302_frag_9,ML00004302,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:37.998632
16081,validation_extract,ML00004302_frag_10,ML00004302,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:37.998826
16082,validation_extract,ML00004516_frag_0,ML00004516,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.066597
16083,validation_extract,ML00004516_frag_1,ML00004516,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.066866
16084,validation_extract,ML00004516_frag_2,ML00004516,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.067117
16085,validation_extract,ML00004516_frag_3,ML00004516,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.067364
16086,validation_extract,ML00004516_frag_4,ML00004516,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.067609
16087,validation_extract,ML00004516_frag_5,ML00004516,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.067856
16088,validation_extract,ML00004516_frag_6,ML00004516,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.068101
16089,validation_extract,ML00004516_frag_7,ML00004516,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.068342
16090,validation_extract,ML00004516_frag_8,ML00004516,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.068597
16091,validation_extract,ML00004516_frag_9,ML00004516,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.069285
16092,validation_extract,ML00004516_frag_10,ML00004516,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.069548
16093,validation_extract,ML00004516_frag_11,ML00004516,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:38.069939
16094,validation_extract,ML00004516_frag_12,ML00004516,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.070184
16095,validation_extract,ML00005831_frag_0,ML00005831,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.131603
16096,validation_extract,ML00005831_frag_1,ML00005831,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.131877
16097,validation_extract,ML00005831_frag_2,ML00005831,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.132136
16098,validation_extract,ML00005831_frag_3,ML00005831,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.132350
16099,validation_extract,ML00005831_frag_4,ML00005831,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.132561
16100,validation_extract,ML00005831_frag_5,ML00005831,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.132778
16101,validation_extract,ML00005831_frag_6,ML00005831,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.133001
16102,validation_extract,ML00005831_frag_7,ML00005831,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.133366
16103,validation_extract,ML00005831_frag_8,ML00005831,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.133581
16104,validation_extract,ML00005831_frag_9,ML00005831,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.133788
16105,validation_extract,ML00005831_frag_10,ML00005831,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.133994
16106,validation_extract,ML00003708_frag_0,ML00003708,,3,[3*]C(C)C,*C(C)C,True,1,True,SINGLE,2026-03-19 06:56:38.195402
16107,validation_extract,ML00003708_frag_1,ML00003708,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.195616
16108,validation_extract,ML00003708_frag_2,ML00003708,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.195814
16109,validation_extract,ML00003708_frag_3,ML00003708,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.196006
16110,validation_extract,ML00003708_frag_4,ML00003708,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.196201
16111,validation_extract,ML00003708_frag_5,ML00003708,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.196389
16112,validation_extract,ML00003708_frag_6,ML00003708,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.196581
16113,validation_extract,ML00003708_frag_7,ML00003708,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.196765
16114,validation_extract,ML00003708_frag_8,ML00003708,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.197114
16115,validation_extract,ML00003708_frag_9,ML00003708,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.197309
16116,validation_extract,ML00003708_frag_10,ML00003708,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:38.197649
16117,validation_extract,ML00003708_frag_11,ML00003708,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.197845
16118,validation_extract,ML00000974_frag_0,ML00000974,CHEMBL3736170,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.256331
16119,validation_extract,ML00000974_frag_1,ML00000974,CHEMBL3736170,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.256589
16120,validation_extract,ML00000974_frag_2,ML00000974,CHEMBL3736170,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.256834
16121,validation_extract,ML00000974_frag_3,ML00000974,CHEMBL3736170,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.257077
16122,validation_extract,ML00000974_frag_4,ML00000974,CHEMBL3736170,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.257301
16123,validation_extract,ML00000974_frag_5,ML00000974,CHEMBL3736170,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.257535
16124,validation_extract,ML00000974_frag_6,ML00000974,CHEMBL3736170,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2-c2cn(CCCCCCC(=O)NO)nn2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2-c2cn(CCCCCCC(=O)NO)nn2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.258163
16125,validation_extract,ML00000974_frag_7,ML00000974,CHEMBL3736170,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.258397
16126,validation_extract,ML00000974_frag_8,ML00000974,CHEMBL3736170,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.258617
16127,validation_extract,ML00000974_frag_9,ML00000974,CHEMBL3736170,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.258832
16128,validation_extract,ML00009582_frag_0,ML00009582,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.311103
16129,validation_extract,ML00009582_frag_1,ML00009582,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.311318
16130,validation_extract,ML00009582_frag_2,ML00009582,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.311505
16131,validation_extract,ML00009582_frag_3,ML00009582,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.311691
16132,validation_extract,ML00009582_frag_4,ML00009582,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.311875
16133,validation_extract,ML00009582_frag_5,ML00009582,,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:38.312194
16134,validation_extract,ML00009582_frag_6,ML00009582,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.312382
16135,validation_extract,ML00009582_frag_7,ML00009582,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.312567
16136,validation_extract,ML00009582_frag_8,ML00009582,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.312758
16137,validation_extract,ML00009582_frag_9,ML00009582,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.313096
16138,validation_extract,ML00009582_frag_10,ML00009582,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.313288
16139,validation_extract,ML00009582_frag_11,ML00009582,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.313468
16140,validation_extract,ML00009582_frag_12,ML00009582,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.313646
16141,validation_extract,ML00002931_frag_0,ML00002931,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.375781
16142,validation_extract,ML00002931_frag_1,ML00002931,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.376010
16143,validation_extract,ML00002931_frag_2,ML00002931,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.376219
16144,validation_extract,ML00002931_frag_3,ML00002931,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.376446
16145,validation_extract,ML00002931_frag_4,ML00002931,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.376680
16146,validation_extract,ML00002931_frag_5,ML00002931,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.376889
16147,validation_extract,ML00002931_frag_6,ML00002931,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.377094
16148,validation_extract,ML00002931_frag_7,ML00002931,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:38.377431
16149,validation_extract,ML00002931_frag_8,ML00002931,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.377641
16150,validation_extract,ML00002931_frag_9,ML00002931,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:38.377972
16151,validation_extract,ML00002931_frag_10,ML00002931,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.378185
16152,validation_extract,ML00001707_frag_0,ML00001707,CHEMBL3912705,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.431521
16153,validation_extract,ML00001707_frag_1,ML00001707,CHEMBL3912705,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.431697
16154,validation_extract,ML00001707_frag_2,ML00001707,CHEMBL3912705,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.431868
16155,validation_extract,ML00001707_frag_3,ML00001707,CHEMBL3912705,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.432032
16156,validation_extract,ML00001707_frag_4,ML00001707,CHEMBL3912705,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.432191
16157,validation_extract,ML00000014_frag_0,ML00000014,CHEMBL414883,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.465690
16158,validation_extract,ML00000014_frag_1,ML00000014,CHEMBL414883,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.465874
16159,validation_extract,ML00003256_frag_0,ML00003256,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.492699
16160,validation_extract,ML00003256_frag_1,ML00003256,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.492929
16161,validation_extract,ML00003256_frag_2,ML00003256,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.493143
16162,validation_extract,ML00003256_frag_3,ML00003256,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.493342
16163,validation_extract,ML00003256_frag_4,ML00003256,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.493539
16164,validation_extract,ML00003256_frag_5,ML00003256,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.493741
16165,validation_extract,ML00003256_frag_6,ML00003256,,10,[10*]OC(=O)N/C=C/c1ccccc1,*OC(=O)N/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:38.494095
16166,validation_extract,ML00003256_frag_7,ML00003256,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.494447
16167,validation_extract,ML00003256_frag_8,ML00003256,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.494650
16168,validation_extract,ML00003256_frag_9,ML00003256,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.494845
16169,validation_extract,ML00003256_frag_10,ML00003256,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.495036
16170,validation_extract,ML00003039_frag_0,ML00003039,,3,[3*][C@@H](C)CC,*[C@@H](C)CC,True,1,True,SINGLE,2026-03-19 06:56:38.550987
16171,validation_extract,ML00003039_frag_1,ML00003039,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.551207
16172,validation_extract,ML00003039_frag_2,ML00003039,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:38.551450
16173,validation_extract,ML00003039_frag_3,ML00003039,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.551653
16174,validation_extract,ML00003039_frag_4,ML00003039,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.551858
16175,validation_extract,ML00003039_frag_5,ML00003039,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.552065
16176,validation_extract,ML00003039_frag_6,ML00003039,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.552259
16177,validation_extract,ML00003039_frag_7,ML00003039,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.552456
16178,validation_extract,ML00003039_frag_8,ML00003039,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](OC)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.552799
16179,validation_extract,ML00003039_frag_9,ML00003039,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.552999
16180,validation_extract,ML00003039_frag_10,ML00003039,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:38.553369
16181,validation_extract,ML00003039_frag_11,ML00003039,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.553572
16182,validation_extract,ML00002842_frag_0,ML00002842,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.611293
16183,validation_extract,ML00002842_frag_1,ML00002842,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.611532
16184,validation_extract,ML00002842_frag_2,ML00002842,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.611759
16185,validation_extract,ML00002842_frag_3,ML00002842,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.611967
16186,validation_extract,ML00002842_frag_4,ML00002842,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.612175
16187,validation_extract,ML00002842_frag_5,ML00002842,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.612382
16188,validation_extract,ML00002842_frag_6,ML00002842,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:38.612840
16189,validation_extract,ML00002842_frag_7,ML00002842,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.613207
16190,validation_extract,ML00002842_frag_8,ML00002842,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.613428
16191,validation_extract,ML00002842_frag_9,ML00002842,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.613636
16192,validation_extract,ML00002842_frag_10,ML00002842,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.613838
16193,validation_extract,ML00002842_frag_11,ML00002842,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:38.614038
16194,validation_extract,ML00002160_frag_0,ML00002160,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.678843
16195,validation_extract,ML00002160_frag_1,ML00002160,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.679077
16196,validation_extract,ML00002160_frag_2,ML00002160,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.679300
16197,validation_extract,ML00002160_frag_3,ML00002160,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:38.679536
16198,validation_extract,ML00002160_frag_4,ML00002160,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.679743
16199,validation_extract,ML00002160_frag_5,ML00002160,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.679944
16200,validation_extract,ML00002160_frag_6,ML00002160,,10,[10*]OCC#Cc1cnc2cccnc2c1,*OCC#Cc1cnc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:56:38.680319
16201,validation_extract,ML00002160_frag_7,ML00002160,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.680682
16202,validation_extract,ML00002160_frag_8,ML00002160,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.680890
16203,validation_extract,ML00002160_frag_9,ML00002160,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.681091
16204,validation_extract,ML00002160_frag_10,ML00002160,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.681296
16205,validation_extract,ML00001085_frag_0,ML00001085,CHEMBL3828162,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.733981
16206,validation_extract,ML00001085_frag_1,ML00001085,CHEMBL3828162,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.734150
16207,validation_extract,ML00001061_frag_0,ML00001061,CHEMBL3920268,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.757931
16208,validation_extract,ML00001061_frag_1,ML00001061,CHEMBL3920268,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.758099
16209,validation_extract,ML00001061_frag_2,ML00001061,CHEMBL3920268,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.758246
16210,validation_extract,ML00005252_frag_0,ML00005252,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.789061
16211,validation_extract,ML00005252_frag_1,ML00005252,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.789345
16212,validation_extract,ML00005252_frag_2,ML00005252,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.789617
16213,validation_extract,ML00005252_frag_3,ML00005252,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.789874
16214,validation_extract,ML00005252_frag_4,ML00005252,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.790127
16215,validation_extract,ML00005252_frag_5,ML00005252,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.790380
16216,validation_extract,ML00005252_frag_6,ML00005252,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.790645
16217,validation_extract,ML00005252_frag_7,ML00005252,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.791051
16218,validation_extract,ML00005252_frag_8,ML00005252,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.791309
16219,validation_extract,ML00005252_frag_9,ML00005252,,13,[13*]O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,*O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,True,1,True,SINGLE,2026-03-19 06:56:38.792014
16220,validation_extract,ML00005252_frag_10,ML00005252,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.792279
16221,validation_extract,ML00002139_frag_0,ML00002139,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.847865
16222,validation_extract,ML00002139_frag_1,ML00002139,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.848131
16223,validation_extract,ML00002139_frag_2,ML00002139,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.848381
16224,validation_extract,ML00002139_frag_3,ML00002139,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.848588
16225,validation_extract,ML00002139_frag_4,ML00002139,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.848793
16226,validation_extract,ML00002139_frag_5,ML00002139,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.848996
16227,validation_extract,ML00002139_frag_6,ML00002139,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:38.849209
16228,validation_extract,ML00002139_frag_7,ML00002139,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.849566
16229,validation_extract,ML00002139_frag_8,ML00002139,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.849773
16230,validation_extract,ML00002139_frag_9,ML00002139,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.849978
16231,validation_extract,ML00002139_frag_10,ML00002139,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.850178
16232,validation_extract,ML00002185_frag_0,ML00002185,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:38.904707
16233,validation_extract,ML00002185_frag_1,ML00002185,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.904940
16234,validation_extract,ML00002185_frag_2,ML00002185,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.905154
16235,validation_extract,ML00002185_frag_3,ML00002185,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.905405
16236,validation_extract,ML00002185_frag_4,ML00002185,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:38.905659
16237,validation_extract,ML00002185_frag_5,ML00002185,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.905869
16238,validation_extract,ML00002185_frag_6,ML00002185,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.906077
16239,validation_extract,ML00002185_frag_7,ML00002185,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.906481
16240,validation_extract,ML00002185_frag_8,ML00002185,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.906693
16241,validation_extract,ML00002185_frag_9,ML00002185,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.906901
16242,validation_extract,ML00002185_frag_10,ML00002185,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.907107
16243,validation_extract,ML00003806_frag_0,ML00003806,,3,[3*]C1CCCC1,*C1CCCC1,True,1,True,SINGLE,2026-03-19 06:56:38.967671
16244,validation_extract,ML00003806_frag_1,ML00003806,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.967883
16245,validation_extract,ML00003806_frag_2,ML00003806,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.968085
16246,validation_extract,ML00003806_frag_3,ML00003806,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.968282
16247,validation_extract,ML00003806_frag_4,ML00003806,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:38.968473
16248,validation_extract,ML00003806_frag_5,ML00003806,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.968670
16249,validation_extract,ML00003806_frag_6,ML00003806,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.968865
16250,validation_extract,ML00003806_frag_7,ML00003806,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:38.969055
16251,validation_extract,ML00003806_frag_8,ML00003806,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:38.969410
16252,validation_extract,ML00003806_frag_9,ML00003806,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.969610
16253,validation_extract,ML00003806_frag_10,ML00003806,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:38.969959
16254,validation_extract,ML00003806_frag_11,ML00003806,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:38.970159
16255,validation_extract,ML00004307_frag_0,ML00004307,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.027428
16256,validation_extract,ML00004307_frag_1,ML00004307,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.027676
16257,validation_extract,ML00004307_frag_2,ML00004307,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.027913
16258,validation_extract,ML00004307_frag_3,ML00004307,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.028112
16259,validation_extract,ML00004307_frag_4,ML00004307,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.028309
16260,validation_extract,ML00004307_frag_5,ML00004307,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.028502
16261,validation_extract,ML00004307_frag_6,ML00004307,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:39.028706
16262,validation_extract,ML00004307_frag_7,ML00004307,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.029050
16263,validation_extract,ML00004307_frag_8,ML00004307,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.029247
16264,validation_extract,ML00004307_frag_9,ML00004307,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.029440
16265,validation_extract,ML00007756_frag_0,ML00007756,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.078680
16266,validation_extract,ML00007756_frag_1,ML00007756,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.078840
16267,validation_extract,ML00007756_frag_2,ML00007756,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.078990
16268,validation_extract,ML00003711_frag_0,ML00003711,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.108321
16269,validation_extract,ML00003711_frag_1,ML00003711,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.108537
16270,validation_extract,ML00003711_frag_2,ML00003711,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.108735
16271,validation_extract,ML00003711_frag_3,ML00003711,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.108928
16272,validation_extract,ML00003711_frag_4,ML00003711,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.109120
16273,validation_extract,ML00003711_frag_5,ML00003711,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.109308
16274,validation_extract,ML00003711_frag_6,ML00003711,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.109501
16275,validation_extract,ML00003711_frag_7,ML00003711,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.109688
16276,validation_extract,ML00003711_frag_8,ML00003711,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:39.109887
16277,validation_extract,ML00003711_frag_9,ML00003711,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.110240
16278,validation_extract,ML00003711_frag_10,ML00003711,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.110438
16279,validation_extract,ML00003711_frag_11,ML00003711,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.110777
16280,validation_extract,ML00003711_frag_12,ML00003711,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.110970
16281,validation_extract,ML00010214_frag_0,ML00010214,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.170824
16282,validation_extract,ML00010214_frag_1,ML00010214,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.171007
16283,validation_extract,ML00010214_frag_2,ML00010214,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.171177
16284,validation_extract,ML00010214_frag_3,ML00010214,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.171344
16285,validation_extract,ML00010214_frag_4,ML00010214,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.171510
16286,validation_extract,ML00010214_frag_5,ML00010214,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.171671
16287,validation_extract,ML00010214_frag_6,ML00010214,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:39.171961
16288,validation_extract,ML00010214_frag_7,ML00010214,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.172127
16289,validation_extract,ML00010214_frag_8,ML00010214,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.172291
16290,validation_extract,ML00010214_frag_9,ML00010214,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.172450
16291,validation_extract,ML00006777_frag_0,ML00006777,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.221383
16292,validation_extract,ML00006777_frag_1,ML00006777,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.221561
16293,validation_extract,ML00006777_frag_2,ML00006777,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.221763
16294,validation_extract,ML00006777_frag_3,ML00006777,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.221916
16295,validation_extract,ML00006777_frag_4,ML00006777,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.222071
16296,validation_extract,ML00004677_frag_0,ML00004677,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.256470
16297,validation_extract,ML00004677_frag_1,ML00004677,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.256715
16298,validation_extract,ML00004677_frag_2,ML00004677,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.256941
16299,validation_extract,ML00004677_frag_3,ML00004677,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.257165
16300,validation_extract,ML00004677_frag_4,ML00004677,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.257384
16301,validation_extract,ML00004677_frag_5,ML00004677,,7,[7*]=NOCCCCCCCCCCCC,*=NOCCCCCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:56:39.257734
16302,validation_extract,ML00004677_frag_6,ML00004677,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.257958
16303,validation_extract,ML00004677_frag_7,ML00004677,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.258182
16304,validation_extract,ML00004677_frag_8,ML00004677,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.258405
16305,validation_extract,ML00004677_frag_9,ML00004677,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.258801
16306,validation_extract,ML00004677_frag_10,ML00004677,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.259027
16307,validation_extract,ML00004677_frag_11,ML00004677,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.259427
16308,validation_extract,ML00004677_frag_12,ML00004677,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.259653
16309,validation_extract,ML00006475_frag_0,ML00006475,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.323419
16310,validation_extract,ML00006475_frag_1,ML00006475,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.323649
16311,validation_extract,ML00006475_frag_2,ML00006475,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.323858
16312,validation_extract,ML00006475_frag_3,ML00006475,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.324063
16313,validation_extract,ML00006475_frag_4,ML00006475,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.324266
16314,validation_extract,ML00006475_frag_5,ML00006475,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.324467
16315,validation_extract,ML00006475_frag_6,ML00006475,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.324687
16316,validation_extract,ML00006475_frag_7,ML00006475,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.324902
16317,validation_extract,ML00006475_frag_8,ML00006475,,10,[10*]O[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.325265
16318,validation_extract,ML00006475_frag_9,ML00006475,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.325628
16319,validation_extract,ML00006475_frag_10,ML00006475,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.325858
16320,validation_extract,ML00006475_frag_11,ML00006475,,13,[13*]O[C@@H]1C[C@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1,*O[C@@H]1C[C@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.326250
16321,validation_extract,ML00006475_frag_12,ML00006475,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.326465
16322,validation_extract,ML00003466_frag_0,ML00003466,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.391440
16323,validation_extract,ML00003466_frag_1,ML00003466,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.391654
16324,validation_extract,ML00003466_frag_2,ML00003466,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.391870
16325,validation_extract,ML00003466_frag_3,ML00003466,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.392176
16326,validation_extract,ML00003466_frag_4,ML00003466,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.392406
16327,validation_extract,ML00003466_frag_5,ML00003466,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.392596
16328,validation_extract,ML00003466_frag_6,ML00003466,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.392777
16329,validation_extract,ML00003466_frag_7,ML00003466,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.392974
16330,validation_extract,ML00003466_frag_8,ML00003466,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:39.393244
16331,validation_extract,ML00003466_frag_9,ML00003466,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.393645
16332,validation_extract,ML00003466_frag_10,ML00003466,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.393845
16333,validation_extract,ML00003466_frag_11,ML00003466,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:39.394263
16334,validation_extract,ML00003466_frag_12,ML00003466,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.394554
16335,validation_extract,ML00005751_frag_0,ML00005751,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.463058
16336,validation_extract,ML00005751_frag_1,ML00005751,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.463279
16337,validation_extract,ML00005751_frag_2,ML00005751,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.463489
16338,validation_extract,ML00005751_frag_3,ML00005751,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.463700
16339,validation_extract,ML00005751_frag_4,ML00005751,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.463904
16340,validation_extract,ML00005751_frag_5,ML00005751,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:39.464397
16341,validation_extract,ML00005751_frag_6,ML00005751,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.464657
16342,validation_extract,ML00005751_frag_7,ML00005751,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.464886
16343,validation_extract,ML00005751_frag_8,ML00005751,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.465091
16344,validation_extract,ML00005751_frag_9,ML00005751,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.465476
16345,validation_extract,ML00005751_frag_10,ML00005751,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.465696
16346,validation_extract,ML00005751_frag_11,ML00005751,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:39.466030
16347,validation_extract,ML00005751_frag_12,ML00005751,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.466245
16348,validation_extract,ML00005772_frag_0,ML00005772,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.534582
16349,validation_extract,ML00005772_frag_1,ML00005772,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.534837
16350,validation_extract,ML00005772_frag_2,ML00005772,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.535068
16351,validation_extract,ML00005772_frag_3,ML00005772,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.535402
16352,validation_extract,ML00005772_frag_4,ML00005772,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.535647
16353,validation_extract,ML00005772_frag_5,ML00005772,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.535885
16354,validation_extract,ML00005772_frag_6,ML00005772,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.536164
16355,validation_extract,ML00005772_frag_7,ML00005772,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.536438
16356,validation_extract,ML00005772_frag_8,ML00005772,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:39.536665
16357,validation_extract,ML00005772_frag_9,ML00005772,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2Cc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:39.537241
16358,validation_extract,ML00005772_frag_10,ML00005772,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.537519
16359,validation_extract,ML00005772_frag_11,ML00005772,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.538122
16360,validation_extract,ML00005772_frag_12,ML00005772,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.538389
16361,validation_extract,ML00003617_frag_0,ML00003617,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.608704
16362,validation_extract,ML00003617_frag_1,ML00003617,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.608913
16363,validation_extract,ML00003617_frag_2,ML00003617,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.609183
16364,validation_extract,ML00003617_frag_3,ML00003617,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.609440
16365,validation_extract,ML00003617_frag_4,ML00003617,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:56:39.609635
16366,validation_extract,ML00003617_frag_5,ML00003617,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.609822
16367,validation_extract,ML00003617_frag_6,ML00003617,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.610029
16368,validation_extract,ML00003617_frag_7,ML00003617,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.610351
16369,validation_extract,ML00003617_frag_8,ML00003617,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:39.610696
16370,validation_extract,ML00003617_frag_9,ML00003617,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.610904
16371,validation_extract,ML00003617_frag_10,ML00003617,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.611352
16372,validation_extract,ML00003617_frag_11,ML00003617,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.611551
16373,validation_extract,ML00002406_frag_0,ML00002406,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.676436
16374,validation_extract,ML00002406_frag_1,ML00002406,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.676748
16375,validation_extract,ML00002406_frag_2,ML00002406,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.676982
16376,validation_extract,ML00002406_frag_3,ML00002406,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.677300
16377,validation_extract,ML00002406_frag_4,ML00002406,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.677555
16378,validation_extract,ML00002406_frag_5,ML00002406,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:39.677783
16379,validation_extract,ML00002406_frag_6,ML00002406,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.678238
16380,validation_extract,ML00002406_frag_7,ML00002406,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.678515
16381,validation_extract,ML00002406_frag_8,ML00002406,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.678732
16382,validation_extract,ML00002406_frag_9,ML00002406,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.678952
16383,validation_extract,ML00007152_frag_0,ML00007152,,3,[3*][C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:39.734331
16384,validation_extract,ML00007152_frag_1,ML00007152,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.734531
16385,validation_extract,ML00007152_frag_2,ML00007152,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.734717
16386,validation_extract,ML00007152_frag_3,ML00007152,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.734890
16387,validation_extract,ML00007152_frag_4,ML00007152,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:39.735076
16388,validation_extract,ML00007970_frag_0,ML00007970,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.770447
16389,validation_extract,ML00007970_frag_1,ML00007970,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.770624
16390,validation_extract,ML00007970_frag_2,ML00007970,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.770859
16391,validation_extract,ML00009458_frag_0,ML00009458,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.802612
16392,validation_extract,ML00009458_frag_1,ML00009458,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.802830
16393,validation_extract,ML00009458_frag_2,ML00009458,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.803025
16394,validation_extract,ML00009458_frag_3,ML00009458,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.803215
16395,validation_extract,ML00009458_frag_4,ML00009458,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.803405
16396,validation_extract,ML00009458_frag_5,ML00009458,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.803590
16397,validation_extract,ML00009458_frag_6,ML00009458,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.803776
16398,validation_extract,ML00009458_frag_7,ML00009458,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.803974
16399,validation_extract,ML00009458_frag_8,ML00009458,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.804346
16400,validation_extract,ML00009458_frag_9,ML00009458,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.804691
16401,validation_extract,ML00009458_frag_10,ML00009458,,13,[13*]OC1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:39.805093
16402,validation_extract,ML00009458_frag_11,ML00009458,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.805403
16403,validation_extract,ML00007912_frag_0,ML00007912,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.863612
16404,validation_extract,ML00007912_frag_1,ML00007912,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.863773
16405,validation_extract,ML00007912_frag_2,ML00007912,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.863923
16406,validation_extract,ML00007912_frag_3,ML00007912,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.864067
16407,validation_extract,ML00007912_frag_4,ML00007912,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.864227
16408,validation_extract,ML00001705_frag_0,ML00001705,CHEMBL3936269,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.901113
16409,validation_extract,ML00001705_frag_1,ML00001705,CHEMBL3936269,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.901389
16410,validation_extract,ML00001705_frag_2,ML00001705,CHEMBL3936269,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:39.901572
16411,validation_extract,ML00001705_frag_3,ML00001705,CHEMBL3936269,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.901730
16412,validation_extract,ML00001705_frag_4,ML00001705,CHEMBL3936269,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.901877
16413,validation_extract,ML00006104_frag_0,ML00006104,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:39.941201
16414,validation_extract,ML00006104_frag_1,ML00006104,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.941461
16415,validation_extract,ML00006104_frag_2,ML00006104,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.941688
16416,validation_extract,ML00006104_frag_3,ML00006104,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.941911
16417,validation_extract,ML00006104_frag_4,ML00006104,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.942158
16418,validation_extract,ML00006104_frag_5,ML00006104,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:39.942627
16419,validation_extract,ML00006104_frag_6,ML00006104,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.942871
16420,validation_extract,ML00006104_frag_7,ML00006104,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.943166
16421,validation_extract,ML00006104_frag_8,ML00006104,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:39.943438
16422,validation_extract,ML00006104_frag_9,ML00006104,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:39.943821
16423,validation_extract,ML00006104_frag_10,ML00006104,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.944086
16424,validation_extract,ML00006104_frag_11,ML00006104,,13,[13*]OC(=O)CCCc1ccccc1,*OC(=O)CCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:39.944489
16425,validation_extract,ML00006104_frag_12,ML00006104,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:39.944723
16426,validation_extract,ML00007573_frag_0,ML00007573,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.027748
16427,validation_extract,ML00007573_frag_1,ML00007573,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.027959
16428,validation_extract,ML00003055_frag_0,ML00003055,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.063334
16429,validation_extract,ML00003055_frag_1,ML00003055,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.063556
16430,validation_extract,ML00003055_frag_2,ML00003055,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.063774
16431,validation_extract,ML00003055_frag_3,ML00003055,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.063980
16432,validation_extract,ML00003055_frag_4,ML00003055,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.064184
16433,validation_extract,ML00003055_frag_5,ML00003055,,7,[7*]n1ccc(C=O)c1,*n1ccc(C=O)c1,True,1,True,SINGLE,2026-03-19 06:56:40.064493
16434,validation_extract,ML00003055_frag_6,ML00003055,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.064705
16435,validation_extract,ML00003055_frag_7,ML00003055,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.064910
16436,validation_extract,ML00003055_frag_8,ML00003055,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.065106
16437,validation_extract,ML00003055_frag_9,ML00003055,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.065468
16438,validation_extract,ML00003055_frag_10,ML00003055,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.065684
16439,validation_extract,ML00003055_frag_11,ML00003055,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.066044
16440,validation_extract,ML00003055_frag_12,ML00003055,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.066256
16441,validation_extract,ML00008726_frag_0,ML00008726,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.126569
16442,validation_extract,ML00008726_frag_1,ML00008726,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.126744
16443,validation_extract,ML00008726_frag_2,ML00008726,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.126898
16444,validation_extract,ML00008726_frag_3,ML00008726,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.127051
16445,validation_extract,ML00007154_frag_0,ML00007154,,3,[3*][C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:40.157470
16446,validation_extract,ML00007154_frag_1,ML00007154,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.157654
16447,validation_extract,ML00007154_frag_2,ML00007154,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.157827
16448,validation_extract,ML00007154_frag_3,ML00007154,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.157984
16449,validation_extract,ML00007154_frag_4,ML00007154,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:40.158150
16450,validation_extract,ML00004578_frag_0,ML00004578,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.195724
16451,validation_extract,ML00004578_frag_1,ML00004578,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.195988
16452,validation_extract,ML00004578_frag_2,ML00004578,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.196235
16453,validation_extract,ML00004578_frag_3,ML00004578,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.196478
16454,validation_extract,ML00004578_frag_4,ML00004578,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.196716
16455,validation_extract,ML00004578_frag_5,ML00004578,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:40.197087
16456,validation_extract,ML00004578_frag_6,ML00004578,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.197329
16457,validation_extract,ML00004578_frag_7,ML00004578,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.197565
16458,validation_extract,ML00004578_frag_8,ML00004578,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.197795
16459,validation_extract,ML00004578_frag_9,ML00004578,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1cccnc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:40.198322
16460,validation_extract,ML00004578_frag_10,ML00004578,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.198569
16461,validation_extract,ML00004578_frag_11,ML00004578,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.198976
16462,validation_extract,ML00004578_frag_12,ML00004578,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.199217
16463,validation_extract,ML00007930_frag_0,ML00007930,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.266704
16464,validation_extract,ML00007930_frag_1,ML00007930,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.266896
16465,validation_extract,ML00004843_frag_0,ML00004843,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.293649
16466,validation_extract,ML00004843_frag_1,ML00004843,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.293956
16467,validation_extract,ML00004843_frag_2,ML00004843,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.294246
16468,validation_extract,ML00004843_frag_3,ML00004843,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.294479
16469,validation_extract,ML00004843_frag_4,ML00004843,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.294713
16470,validation_extract,ML00004843_frag_5,ML00004843,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.294942
16471,validation_extract,ML00004843_frag_6,ML00004843,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:40.295181
16472,validation_extract,ML00004843_frag_7,ML00004843,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.295589
16473,validation_extract,ML00004843_frag_8,ML00004843,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.295871
16474,validation_extract,ML00004843_frag_9,ML00004843,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.296137
16475,validation_extract,ML00010213_frag_0,ML00010213,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.347691
16476,validation_extract,ML00010213_frag_1,ML00010213,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.347879
16477,validation_extract,ML00010213_frag_2,ML00010213,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.348055
16478,validation_extract,ML00010213_frag_3,ML00010213,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.348223
16479,validation_extract,ML00010213_frag_4,ML00010213,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.348389
16480,validation_extract,ML00010213_frag_5,ML00010213,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.348552
16481,validation_extract,ML00010213_frag_6,ML00010213,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.348717
16482,validation_extract,ML00010213_frag_7,ML00010213,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.348878
16483,validation_extract,ML00010213_frag_8,ML00010213,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.349038
16484,validation_extract,ML00010213_frag_9,ML00010213,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.349197
16485,validation_extract,ML00010213_frag_10,ML00010213,,13,[13*]O[C@@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.349510
16486,validation_extract,ML00010213_frag_11,ML00010213,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.349682
16487,validation_extract,ML00000481_frag_0,ML00000481,CHEMBL273440,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.411234
16488,validation_extract,ML00000481_frag_1,ML00000481,CHEMBL273440,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.411512
16489,validation_extract,ML00000481_frag_2,ML00000481,CHEMBL273440,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.411779
16490,validation_extract,ML00000481_frag_3,ML00000481,CHEMBL273440,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.412011
16491,validation_extract,ML00000481_frag_4,ML00000481,CHEMBL273440,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.412220
16492,validation_extract,ML00000481_frag_5,ML00000481,CHEMBL273440,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.412449
16493,validation_extract,ML00000481_frag_6,ML00000481,CHEMBL273440,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:40.412675
16494,validation_extract,ML00000481_frag_7,ML00000481,CHEMBL273440,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.413086
16495,validation_extract,ML00000481_frag_8,ML00000481,CHEMBL273440,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.413310
16496,validation_extract,ML00000481_frag_9,ML00000481,CHEMBL273440,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:40.413659
16497,validation_extract,ML00000481_frag_10,ML00000481,CHEMBL273440,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.413887
16498,validation_extract,ML00004513_frag_0,ML00004513,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.472723
16499,validation_extract,ML00004513_frag_1,ML00004513,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.472997
16500,validation_extract,ML00004513_frag_2,ML00004513,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.473247
16501,validation_extract,ML00004513_frag_3,ML00004513,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.473488
16502,validation_extract,ML00004513_frag_4,ML00004513,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.473728
16503,validation_extract,ML00004513_frag_5,ML00004513,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:40.474098
16504,validation_extract,ML00004513_frag_6,ML00004513,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.474339
16505,validation_extract,ML00004513_frag_7,ML00004513,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.474570
16506,validation_extract,ML00004513_frag_8,ML00004513,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.474805
16507,validation_extract,ML00004513_frag_9,ML00004513,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:40.475299
16508,validation_extract,ML00004513_frag_10,ML00004513,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.475542
16509,validation_extract,ML00004513_frag_11,ML00004513,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.475962
16510,validation_extract,ML00004513_frag_12,ML00004513,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.476198
16511,validation_extract,ML00010610_frag_0,ML00010610,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.537909
16512,validation_extract,ML00010610_frag_1,ML00010610,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.538120
16513,validation_extract,ML00007940_frag_0,ML00007940,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.562990
16514,validation_extract,ML00007940_frag_1,ML00007940,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.563177
16515,validation_extract,ML00004813_frag_0,ML00004813,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.590434
16516,validation_extract,ML00004813_frag_1,ML00004813,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.590704
16517,validation_extract,ML00004813_frag_2,ML00004813,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.590961
16518,validation_extract,ML00004813_frag_3,ML00004813,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.591211
16519,validation_extract,ML00004813_frag_4,ML00004813,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.591456
16520,validation_extract,ML00004813_frag_5,ML00004813,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.591706
16521,validation_extract,ML00004813_frag_6,ML00004813,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.592055
16522,validation_extract,ML00004813_frag_7,ML00004813,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.592341
16523,validation_extract,ML00004813_frag_8,ML00004813,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:40.592613
16524,validation_extract,ML00004813_frag_9,ML00004813,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.593012
16525,validation_extract,ML00004813_frag_10,ML00004813,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.593251
16526,validation_extract,ML00004813_frag_11,ML00004813,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4cccc([N+](=O)[O-])c4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4cccc([N+](=O)[O-])c4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.593934
16527,validation_extract,ML00004813_frag_12,ML00004813,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.594184
16528,validation_extract,ML00002952_frag_0,ML00002952,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.656903
16529,validation_extract,ML00002952_frag_1,ML00002952,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.657133
16530,validation_extract,ML00002952_frag_2,ML00002952,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.657339
16531,validation_extract,ML00002952_frag_3,ML00002952,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.657542
16532,validation_extract,ML00002952_frag_4,ML00002952,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.657739
16533,validation_extract,ML00002952_frag_5,ML00002952,,7,[7*]NCC(CC)CC,*NCC(CC)CC,True,1,True,SINGLE,2026-03-19 06:56:40.658004
16534,validation_extract,ML00002952_frag_6,ML00002952,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.658207
16535,validation_extract,ML00002952_frag_7,ML00002952,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.658411
16536,validation_extract,ML00002952_frag_8,ML00002952,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.658602
16537,validation_extract,ML00002952_frag_9,ML00002952,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:40.658927
16538,validation_extract,ML00002952_frag_10,ML00002952,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.659126
16539,validation_extract,ML00002952_frag_11,ML00002952,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.659442
16540,validation_extract,ML00002952_frag_12,ML00002952,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.659644
16541,validation_extract,ML00005850_frag_0,ML00005850,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.729637
16542,validation_extract,ML00005850_frag_1,ML00005850,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.729897
16543,validation_extract,ML00005850_frag_2,ML00005850,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.730219
16544,validation_extract,ML00005850_frag_3,ML00005850,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.730531
16545,validation_extract,ML00005850_frag_4,ML00005850,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:40.730811
16546,validation_extract,ML00005850_frag_5,ML00005850,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.731044
16547,validation_extract,ML00005850_frag_6,ML00005850,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.731283
16548,validation_extract,ML00005850_frag_7,ML00005850,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.731787
16549,validation_extract,ML00005850_frag_8,ML00005850,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.732071
16550,validation_extract,ML00005850_frag_9,ML00005850,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.732354
16551,validation_extract,ML00005850_frag_10,ML00005850,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.732584
16552,validation_extract,ML00005850_frag_11,ML00005850,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:40.732797
16553,validation_extract,ML00006418_frag_0,ML00006418,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.799579
16554,validation_extract,ML00006418_frag_1,ML00006418,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.799805
16555,validation_extract,ML00006418_frag_2,ML00006418,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.800015
16556,validation_extract,ML00006418_frag_3,ML00006418,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.800234
16557,validation_extract,ML00006418_frag_4,ML00006418,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.800457
16558,validation_extract,ML00006418_frag_5,ML00006418,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:40.800809
16559,validation_extract,ML00006418_frag_6,ML00006418,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.801041
16560,validation_extract,ML00006418_frag_7,ML00006418,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.801353
16561,validation_extract,ML00006418_frag_8,ML00006418,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.801622
16562,validation_extract,ML00006418_frag_9,ML00006418,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.802001
16563,validation_extract,ML00006418_frag_10,ML00006418,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.802228
16564,validation_extract,ML00006418_frag_11,ML00006418,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.802607
16565,validation_extract,ML00006418_frag_12,ML00006418,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.802838
16566,validation_extract,ML00000241_frag_0,ML00000241,CHEMBL83069,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.871937
16567,validation_extract,ML00000241_frag_1,ML00000241,CHEMBL83069,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:40.872355
16568,validation_extract,ML00004271_frag_0,ML00004271,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.908713
16569,validation_extract,ML00004271_frag_1,ML00004271,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.908999
16570,validation_extract,ML00004271_frag_2,ML00004271,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.909233
16571,validation_extract,ML00004271_frag_3,ML00004271,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.909443
16572,validation_extract,ML00004271_frag_4,ML00004271,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.909641
16573,validation_extract,ML00004271_frag_5,ML00004271,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.909854
16574,validation_extract,ML00004271_frag_6,ML00004271,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:40.910173
16575,validation_extract,ML00004271_frag_7,ML00004271,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.910664
16576,validation_extract,ML00004271_frag_8,ML00004271,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.910875
16577,validation_extract,ML00004271_frag_9,ML00004271,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:40.911077
16578,validation_extract,ML00004271_frag_10,ML00004271,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.911355
16579,validation_extract,ML00006472_frag_0,ML00006472,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:40.973409
16580,validation_extract,ML00006472_frag_1,ML00006472,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.974034
16581,validation_extract,ML00006472_frag_2,ML00006472,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.974361
16582,validation_extract,ML00006472_frag_3,ML00006472,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.974604
16583,validation_extract,ML00006472_frag_4,ML00006472,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.974826
16584,validation_extract,ML00006472_frag_5,ML00006472,,7,[7*]=NOCCCCCCCC,*=NOCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:56:40.975219
16585,validation_extract,ML00006472_frag_6,ML00006472,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.975533
16586,validation_extract,ML00006472_frag_7,ML00006472,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.975766
16587,validation_extract,ML00006472_frag_8,ML00006472,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:40.975993
16588,validation_extract,ML00006472_frag_9,ML00006472,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:40.976464
16589,validation_extract,ML00006472_frag_10,ML00006472,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.976689
16590,validation_extract,ML00006472_frag_11,ML00006472,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:40.977081
16591,validation_extract,ML00006472_frag_12,ML00006472,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:40.977313
16592,validation_extract,ML00005851_frag_0,ML00005851,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.045092
16593,validation_extract,ML00005851_frag_1,ML00005851,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:41.045364
16594,validation_extract,ML00005851_frag_2,ML00005851,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.045690
16595,validation_extract,ML00005851_frag_3,ML00005851,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.046011
16596,validation_extract,ML00005851_frag_4,ML00005851,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.046270
16597,validation_extract,ML00005851_frag_5,ML00005851,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.046510
16598,validation_extract,ML00005851_frag_6,ML00005851,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:41.046739
16599,validation_extract,ML00005851_frag_7,ML00005851,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.047119
16600,validation_extract,ML00005851_frag_8,ML00005851,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.047423
16601,validation_extract,ML00005851_frag_9,ML00005851,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.047651
16602,validation_extract,ML00005851_frag_10,ML00005851,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.047849
16603,validation_extract,ML00008896_frag_0,ML00008896,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.109257
16604,validation_extract,ML00008896_frag_1,ML00008896,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.109462
16605,validation_extract,ML00008896_frag_2,ML00008896,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.109636
16606,validation_extract,ML00008896_frag_3,ML00008896,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.109803
16607,validation_extract,ML00008896_frag_4,ML00008896,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.109986
16608,validation_extract,ML00008896_frag_5,ML00008896,,7,[7*]=NOC1CCNC1,*=NOC1CCNC1,True,1,True,DOUBLE,2026-03-19 06:56:41.110256
16609,validation_extract,ML00008896_frag_6,ML00008896,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.110444
16610,validation_extract,ML00008896_frag_7,ML00008896,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.110617
16611,validation_extract,ML00008896_frag_8,ML00008896,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:41.110808
16612,validation_extract,ML00008896_frag_9,ML00008896,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.111150
16613,validation_extract,ML00008896_frag_10,ML00008896,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.111342
16614,validation_extract,ML00008896_frag_11,ML00008896,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.111529
16615,validation_extract,ML00008896_frag_12,ML00008896,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.111713
16616,validation_extract,ML00005911_frag_0,ML00005911,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.182984
16617,validation_extract,ML00005911_frag_1,ML00005911,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.183245
16618,validation_extract,ML00005911_frag_2,ML00005911,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.183488
16619,validation_extract,ML00005911_frag_3,ML00005911,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.183716
16620,validation_extract,ML00005911_frag_4,ML00005911,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.183938
16621,validation_extract,ML00005911_frag_5,ML00005911,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.184155
16622,validation_extract,ML00005911_frag_6,ML00005911,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:41.184659
16623,validation_extract,ML00005911_frag_7,ML00005911,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.185044
16624,validation_extract,ML00005911_frag_8,ML00005911,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.185271
16625,validation_extract,ML00005911_frag_9,ML00005911,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.185489
16626,validation_extract,ML00005911_frag_10,ML00005911,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.185705
16627,validation_extract,ML00004176_frag_0,ML00004176,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.244277
16628,validation_extract,ML00004176_frag_1,ML00004176,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.244518
16629,validation_extract,ML00004176_frag_2,ML00004176,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.244753
16630,validation_extract,ML00004176_frag_3,ML00004176,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.244959
16631,validation_extract,ML00004176_frag_4,ML00004176,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.245159
16632,validation_extract,ML00004176_frag_5,ML00004176,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.245352
16633,validation_extract,ML00004176_frag_6,ML00004176,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.245542
16634,validation_extract,ML00004176_frag_7,ML00004176,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.245731
16635,validation_extract,ML00004176_frag_8,ML00004176,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.245917
16636,validation_extract,ML00004176_frag_9,ML00004176,,11,[11*]O[C@@H]1OC(C)CC(N(C)C)C1OC(=O)CC,*O[C@@H]1OC(C)CC(N(C)C)C1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:41.246297
16637,validation_extract,ML00004176_frag_10,ML00004176,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.246498
16638,validation_extract,ML00004176_frag_11,ML00004176,,13,[13*]O[C@H]1CC(OC)[C@@H](O)C(C)O1,*O[C@H]1CC(OC)[C@@H](O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:41.246844
16639,validation_extract,ML00004176_frag_12,ML00004176,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.247046
16640,validation_extract,ML00000776_frag_0,ML00000776,CHEMBL2159134,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.311456
16641,validation_extract,ML00000776_frag_1,ML00000776,CHEMBL2159134,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.311686
16642,validation_extract,ML00000776_frag_2,ML00000776,CHEMBL2159134,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.311902
16643,validation_extract,ML00000776_frag_3,ML00000776,CHEMBL2159134,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.312105
16644,validation_extract,ML00000776_frag_4,ML00000776,CHEMBL2159134,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.312310
16645,validation_extract,ML00000776_frag_5,ML00000776,CHEMBL2159134,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.312516
16646,validation_extract,ML00000776_frag_6,ML00000776,CHEMBL2159134,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.312716
16647,validation_extract,ML00000776_frag_7,ML00000776,CHEMBL2159134,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.312918
16648,validation_extract,ML00000776_frag_8,ML00000776,CHEMBL2159134,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.313116
16649,validation_extract,ML00000776_frag_9,ML00000776,CHEMBL2159134,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\C(C)C)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\C(C)C)N2C,True,1,True,SINGLE,2026-03-19 06:56:41.313548
16650,validation_extract,ML00000776_frag_10,ML00000776,CHEMBL2159134,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.313760
16651,validation_extract,ML00000776_frag_11,ML00000776,CHEMBL2159134,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:41.314116
16652,validation_extract,ML00000776_frag_12,ML00000776,CHEMBL2159134,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.314326
16653,validation_extract,ML00002199_frag_0,ML00002199,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.398536
16654,validation_extract,ML00002199_frag_1,ML00002199,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.398806
16655,validation_extract,ML00002199_frag_2,ML00002199,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.399046
16656,validation_extract,ML00002199_frag_3,ML00002199,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.399313
16657,validation_extract,ML00002199_frag_4,ML00002199,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:41.399587
16658,validation_extract,ML00002199_frag_5,ML00002199,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.399810
16659,validation_extract,ML00002199_frag_6,ML00002199,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.400028
16660,validation_extract,ML00002199_frag_7,ML00002199,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.400458
16661,validation_extract,ML00002199_frag_8,ML00002199,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.400684
16662,validation_extract,ML00002199_frag_9,ML00002199,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.400903
16663,validation_extract,ML00002199_frag_10,ML00002199,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.401119
16664,validation_extract,ML00002199_frag_11,ML00002199,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:41.401330
16665,validation_extract,ML00003469_frag_0,ML00003469,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.476999
16666,validation_extract,ML00003469_frag_1,ML00003469,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.477233
16667,validation_extract,ML00003469_frag_2,ML00003469,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.477449
16668,validation_extract,ML00003469_frag_3,ML00003469,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.477644
16669,validation_extract,ML00003469_frag_4,ML00003469,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.477847
16670,validation_extract,ML00003469_frag_5,ML00003469,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.478055
16671,validation_extract,ML00003469_frag_6,ML00003469,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.478245
16672,validation_extract,ML00003469_frag_7,ML00003469,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.478443
16673,validation_extract,ML00003469_frag_8,ML00003469,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:41.478650
16674,validation_extract,ML00003469_frag_9,ML00003469,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.479047
16675,validation_extract,ML00003469_frag_10,ML00003469,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.479249
16676,validation_extract,ML00003469_frag_11,ML00003469,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:41.479582
16677,validation_extract,ML00003469_frag_12,ML00003469,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.479792
16678,validation_extract,ML00004492_frag_0,ML00004492,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.552476
16679,validation_extract,ML00004492_frag_1,ML00004492,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.552718
16680,validation_extract,ML00004492_frag_2,ML00004492,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.552951
16681,validation_extract,ML00004492_frag_3,ML00004492,,5,[5*]OC(=O)CCCCCCC,*OC(=O)CCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:41.553265
16682,validation_extract,ML00004492_frag_4,ML00004492,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.553489
16683,validation_extract,ML00004492_frag_5,ML00004492,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.553705
16684,validation_extract,ML00004492_frag_6,ML00004492,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.553929
16685,validation_extract,ML00004492_frag_7,ML00004492,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.554154
16686,validation_extract,ML00004492_frag_8,ML00004492,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.554374
16687,validation_extract,ML00004492_frag_9,ML00004492,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:41.554848
16688,validation_extract,ML00004492_frag_10,ML00004492,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.555127
16689,validation_extract,ML00004492_frag_11,ML00004492,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:41.555506
16690,validation_extract,ML00004492_frag_12,ML00004492,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.556179
16691,validation_extract,ML00002420_frag_0,ML00002420,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.627458
16692,validation_extract,ML00002420_frag_1,ML00002420,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.627721
16693,validation_extract,ML00002420_frag_2,ML00002420,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.628049
16694,validation_extract,ML00002420_frag_3,ML00002420,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.628304
16695,validation_extract,ML00002420_frag_4,ML00002420,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.628537
16696,validation_extract,ML00002420_frag_5,ML00002420,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.628753
16697,validation_extract,ML00002420_frag_6,ML00002420,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:41.628973
16698,validation_extract,ML00002420_frag_7,ML00002420,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.629365
16699,validation_extract,ML00002420_frag_8,ML00002420,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.629614
16700,validation_extract,ML00002420_frag_9,ML00002420,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.629833
16701,validation_extract,ML00002420_frag_10,ML00002420,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.630043
16702,validation_extract,ML00002899_frag_0,ML00002899,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.691134
16703,validation_extract,ML00002899_frag_1,ML00002899,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.691382
16704,validation_extract,ML00002899_frag_2,ML00002899,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.691611
16705,validation_extract,ML00002899_frag_3,ML00002899,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.691828
16706,validation_extract,ML00002899_frag_4,ML00002899,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.692044
16707,validation_extract,ML00002899_frag_5,ML00002899,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.692253
16708,validation_extract,ML00002899_frag_6,ML00002899,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.692470
16709,validation_extract,ML00002899_frag_7,ML00002899,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.692678
16710,validation_extract,ML00002899_frag_8,ML00002899,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.692885
16711,validation_extract,ML00002899_frag_9,ML00002899,,11,[11*]OC1OC(C)CC(N(C)C)C1OC(=O)CCC(=O)OCC,*OC1OC(C)CC(N(C)C)C1OC(=O)CCC(=O)OCC,True,1,True,SINGLE,2026-03-19 06:56:41.693310
16712,validation_extract,ML00002899_frag_10,ML00002899,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.693532
16713,validation_extract,ML00002899_frag_11,ML00002899,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:41.693881
16714,validation_extract,ML00002899_frag_12,ML00002899,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.694101
16715,validation_extract,ML00000043_frag_0,ML00000043,CHEMBL1668418,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.755948
16716,validation_extract,ML00000043_frag_1,ML00000043,CHEMBL1668418,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.756159
16717,validation_extract,ML00004699_frag_0,ML00004699,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.790983
16718,validation_extract,ML00004699_frag_1,ML00004699,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.791257
16719,validation_extract,ML00004699_frag_2,ML00004699,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.791509
16720,validation_extract,ML00004699_frag_3,ML00004699,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.791745
16721,validation_extract,ML00004699_frag_4,ML00004699,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.791978
16722,validation_extract,ML00004699_frag_5,ML00004699,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.792218
16723,validation_extract,ML00004699_frag_6,ML00004699,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.792456
16724,validation_extract,ML00004699_frag_7,ML00004699,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.792687
16725,validation_extract,ML00004699_frag_8,ML00004699,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:41.792933
16726,validation_extract,ML00004699_frag_9,ML00004699,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:41.793308
16727,validation_extract,ML00004699_frag_10,ML00004699,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.793554
16728,validation_extract,ML00004699_frag_11,ML00004699,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:41.794159
16729,validation_extract,ML00004699_frag_12,ML00004699,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.794412
16730,validation_extract,ML00008432_frag_0,ML00008432,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.857193
16731,validation_extract,ML00008432_frag_1,ML00008432,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.857364
16732,validation_extract,ML00008432_frag_2,ML00008432,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.857525
16733,validation_extract,ML00008432_frag_3,ML00008432,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.857700
16734,validation_extract,ML00008432_frag_4,ML00008432,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.857858
16735,validation_extract,ML00008432_frag_5,ML00008432,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.858017
16736,validation_extract,ML00008432_frag_6,ML00008432,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.858158
16737,validation_extract,ML00008432_frag_7,ML00008432,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.858305
16738,validation_extract,ML00008432_frag_8,ML00008432,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.858459
16739,validation_extract,ML00001591_frag_0,ML00001591,CHEMBL3735677,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.909660
16740,validation_extract,ML00001591_frag_1,ML00001591,CHEMBL3735677,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.909937
16741,validation_extract,ML00001591_frag_2,ML00001591,CHEMBL3735677,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.910179
16742,validation_extract,ML00001591_frag_3,ML00001591,CHEMBL3735677,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.910422
16743,validation_extract,ML00001591_frag_4,ML00001591,CHEMBL3735677,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.910651
16744,validation_extract,ML00001591_frag_5,ML00001591,CHEMBL3735677,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:41.910889
16745,validation_extract,ML00001591_frag_6,ML00001591,CHEMBL3735677,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.911515
16746,validation_extract,ML00001591_frag_7,ML00001591,CHEMBL3735677,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.911749
16747,validation_extract,ML00001591_frag_8,ML00001591,CHEMBL3735677,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.911965
16748,validation_extract,ML00001591_frag_9,ML00001591,CHEMBL3735677,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.912174
16749,validation_extract,ML00009211_frag_0,ML00009211,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:41.969209
16750,validation_extract,ML00009211_frag_1,ML00009211,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.969449
16751,validation_extract,ML00009211_frag_2,ML00009211,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:41.969680
16752,validation_extract,ML00009211_frag_3,ML00009211,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.969889
16753,validation_extract,ML00009211_frag_4,ML00009211,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.970083
16754,validation_extract,ML00009211_frag_5,ML00009211,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.970260
16755,validation_extract,ML00009211_frag_6,ML00009211,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.970444
16756,validation_extract,ML00009211_frag_7,ML00009211,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:41.970835
16757,validation_extract,ML00009211_frag_8,ML00009211,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.971036
16758,validation_extract,ML00009211_frag_9,ML00009211,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:41.971214
16759,validation_extract,ML00009211_frag_10,ML00009211,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:41.971403
16760,validation_extract,ML00004325_frag_0,ML00004325,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.036278
16761,validation_extract,ML00004325_frag_1,ML00004325,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.036513
16762,validation_extract,ML00004325_frag_2,ML00004325,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.036735
16763,validation_extract,ML00004325_frag_3,ML00004325,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.037038
16764,validation_extract,ML00004325_frag_4,ML00004325,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.037307
16765,validation_extract,ML00004325_frag_5,ML00004325,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.037548
16766,validation_extract,ML00004325_frag_6,ML00004325,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.037743
16767,validation_extract,ML00004325_frag_7,ML00004325,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.037930
16768,validation_extract,ML00004325_frag_8,ML00004325,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.038143
16769,validation_extract,ML00004325_frag_9,ML00004325,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.038516
16770,validation_extract,ML00004325_frag_10,ML00004325,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.038710
16771,validation_extract,ML00004325_frag_11,ML00004325,,13,[13*]OC(=O)Cc1ccccc1F,*OC(=O)Cc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:56:42.039058
16772,validation_extract,ML00004325_frag_12,ML00004325,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.039264
16773,validation_extract,ML00009060_frag_0,ML00009060,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.102373
16774,validation_extract,ML00009060_frag_1,ML00009060,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.102586
16775,validation_extract,ML00009060_frag_2,ML00009060,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.102780
16776,validation_extract,ML00009060_frag_3,ML00009060,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.102986
16777,validation_extract,ML00009060_frag_4,ML00009060,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:42.103217
16778,validation_extract,ML00009060_frag_5,ML00009060,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.103404
16779,validation_extract,ML00009060_frag_6,ML00009060,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.103592
16780,validation_extract,ML00009060_frag_7,ML00009060,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.103947
16781,validation_extract,ML00009060_frag_8,ML00009060,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.104139
16782,validation_extract,ML00009060_frag_9,ML00009060,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.104324
16783,validation_extract,ML00009060_frag_10,ML00009060,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.104506
16784,validation_extract,ML00002630_frag_0,ML00002630,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.158599
16785,validation_extract,ML00002630_frag_1,ML00002630,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.158824
16786,validation_extract,ML00002630_frag_2,ML00002630,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.159055
16787,validation_extract,ML00002630_frag_3,ML00002630,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.159250
16788,validation_extract,ML00002630_frag_4,ML00002630,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.159443
16789,validation_extract,ML00002630_frag_5,ML00002630,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.159636
16790,validation_extract,ML00002630_frag_6,ML00002630,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.159833
16791,validation_extract,ML00002630_frag_7,ML00002630,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.160191
16792,validation_extract,ML00002630_frag_8,ML00002630,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.160384
16793,validation_extract,ML00002630_frag_9,ML00002630,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.160578
16794,validation_extract,ML00000111_frag_0,ML00000111,CHEMBL471474,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.211855
16795,validation_extract,ML00000111_frag_1,ML00000111,CHEMBL471474,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.212040
16796,validation_extract,ML00000111_frag_2,ML00000111,CHEMBL471474,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.212203
16797,validation_extract,ML00000111_frag_3,ML00000111,CHEMBL471474,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.212365
16798,validation_extract,ML00004338_frag_0,ML00004338,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.246839
16799,validation_extract,ML00004338_frag_1,ML00004338,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.247067
16800,validation_extract,ML00004338_frag_2,ML00004338,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.247279
16801,validation_extract,ML00004338_frag_3,ML00004338,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.247485
16802,validation_extract,ML00004338_frag_4,ML00004338,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.247683
16803,validation_extract,ML00004338_frag_5,ML00004338,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.247879
16804,validation_extract,ML00004338_frag_6,ML00004338,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.248070
16805,validation_extract,ML00004338_frag_7,ML00004338,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.248273
16806,validation_extract,ML00004338_frag_8,ML00004338,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.248480
16807,validation_extract,ML00004338_frag_9,ML00004338,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.248856
16808,validation_extract,ML00004338_frag_10,ML00004338,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.249061
16809,validation_extract,ML00004338_frag_11,ML00004338,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:56:42.249388
16810,validation_extract,ML00004338_frag_12,ML00004338,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.249585
16811,validation_extract,ML00002819_frag_0,ML00002819,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.310769
16812,validation_extract,ML00002819_frag_1,ML00002819,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.311030
16813,validation_extract,ML00002819_frag_2,ML00002819,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.311284
16814,validation_extract,ML00002819_frag_3,ML00002819,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.311500
16815,validation_extract,ML00002819_frag_4,ML00002819,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.311700
16816,validation_extract,ML00002819_frag_5,ML00002819,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.311899
16817,validation_extract,ML00002819_frag_6,ML00002819,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.312109
16818,validation_extract,ML00002819_frag_7,ML00002819,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.312465
16819,validation_extract,ML00002819_frag_8,ML00002819,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.312670
16820,validation_extract,ML00002819_frag_9,ML00002819,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.312872
16821,validation_extract,ML00002819_frag_10,ML00002819,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.313074
16822,validation_extract,ML00007898_frag_0,ML00007898,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.382532
16823,validation_extract,ML00007898_frag_1,ML00007898,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.382694
16824,validation_extract,ML00007898_frag_2,ML00007898,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.382838
16825,validation_extract,ML00003396_frag_0,ML00003396,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.423023
16826,validation_extract,ML00003396_frag_1,ML00003396,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.423266
16827,validation_extract,ML00003396_frag_2,ML00003396,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.423491
16828,validation_extract,ML00003396_frag_3,ML00003396,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.423710
16829,validation_extract,ML00003396_frag_4,ML00003396,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.423929
16830,validation_extract,ML00003396_frag_5,ML00003396,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.424315
16831,validation_extract,ML00003396_frag_6,ML00003396,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.424543
16832,validation_extract,ML00003396_frag_7,ML00003396,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:42.424899
16833,validation_extract,ML00003396_frag_8,ML00003396,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.425107
16834,validation_extract,ML00003859_frag_0,ML00003859,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.474913
16835,validation_extract,ML00003859_frag_1,ML00003859,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.475142
16836,validation_extract,ML00003859_frag_2,ML00003859,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.475351
16837,validation_extract,ML00003859_frag_3,ML00003859,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.475573
16838,validation_extract,ML00003859_frag_4,ML00003859,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.475788
16839,validation_extract,ML00003859_frag_5,ML00003859,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.475992
16840,validation_extract,ML00003859_frag_6,ML00003859,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.476192
16841,validation_extract,ML00003859_frag_7,ML00003859,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:42.476532
16842,validation_extract,ML00003859_frag_8,ML00003859,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.476741
16843,validation_extract,ML00003859_frag_9,ML00003859,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:42.477073
16844,validation_extract,ML00003859_frag_10,ML00003859,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.477278
16845,validation_extract,ML00007804_frag_0,ML00007804,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.542373
16846,validation_extract,ML00007804_frag_1,ML00007804,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.542565
16847,validation_extract,ML00001701_frag_0,ML00001701,CHEMBL3893740,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.570753
16848,validation_extract,ML00001701_frag_1,ML00001701,CHEMBL3893740,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.570943
16849,validation_extract,ML00001701_frag_2,ML00001701,CHEMBL3893740,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.571197
16850,validation_extract,ML00001701_frag_3,ML00001701,CHEMBL3893740,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.571494
16851,validation_extract,ML00001701_frag_4,ML00001701,CHEMBL3893740,9,[9*]OC(=O)C(F)(F)F,*OC(=O)C(F)(F)F,True,1,True,SINGLE,2026-03-19 06:56:42.571754
16852,validation_extract,ML00002364_frag_0,ML00002364,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.612007
16853,validation_extract,ML00002364_frag_1,ML00002364,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.612273
16854,validation_extract,ML00002364_frag_2,ML00002364,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.612526
16855,validation_extract,ML00002364_frag_3,ML00002364,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc(Br)cc1,*OC(=O)NCCNC(=O)/C=C/c1ccc(Br)cc1,True,1,True,SINGLE,2026-03-19 06:56:42.613088
16856,validation_extract,ML00002364_frag_4,ML00002364,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.613317
16857,validation_extract,ML00002364_frag_5,ML00002364,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.613529
16858,validation_extract,ML00002364_frag_6,ML00002364,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.613738
16859,validation_extract,ML00002364_frag_7,ML00002364,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.613948
16860,validation_extract,ML00002364_frag_8,ML00002364,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.614180
16861,validation_extract,ML00002364_frag_9,ML00002364,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.614565
16862,validation_extract,ML00002364_frag_10,ML00002364,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.614773
16863,validation_extract,ML00002364_frag_11,ML00002364,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.614984
16864,validation_extract,ML00002364_frag_12,ML00002364,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.615196
16865,validation_extract,ML00004454_frag_0,ML00004454,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.681155
16866,validation_extract,ML00004454_frag_1,ML00004454,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.681419
16867,validation_extract,ML00004454_frag_2,ML00004454,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.681671
16868,validation_extract,ML00004454_frag_3,ML00004454,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.681915
16869,validation_extract,ML00004454_frag_4,ML00004454,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.682159
16870,validation_extract,ML00004454_frag_5,ML00004454,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.682399
16871,validation_extract,ML00004454_frag_6,ML00004454,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.682639
16872,validation_extract,ML00004454_frag_7,ML00004454,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.682876
16873,validation_extract,ML00004454_frag_8,ML00004454,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.683127
16874,validation_extract,ML00004454_frag_9,ML00004454,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.683528
16875,validation_extract,ML00004454_frag_10,ML00004454,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.683773
16876,validation_extract,ML00004454_frag_11,ML00004454,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:42.684444
16877,validation_extract,ML00004454_frag_12,ML00004454,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.684702
16878,validation_extract,ML00005951_frag_0,ML00005951,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.747377
16879,validation_extract,ML00005951_frag_1,ML00005951,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.747624
16880,validation_extract,ML00005951_frag_2,ML00005951,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.747862
16881,validation_extract,ML00005951_frag_3,ML00005951,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.748081
16882,validation_extract,ML00005951_frag_4,ML00005951,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.748291
16883,validation_extract,ML00005951_frag_5,ML00005951,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.748507
16884,validation_extract,ML00005951_frag_6,ML00005951,,10,[10*]OC(=O)NN(C)CCCc1ccc(-c2ncccn2)cc1,*OC(=O)NN(C)CCCc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:42.748980
16885,validation_extract,ML00005951_frag_7,ML00005951,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.749351
16886,validation_extract,ML00005951_frag_8,ML00005951,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.749568
16887,validation_extract,ML00005951_frag_9,ML00005951,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.749779
16888,validation_extract,ML00005951_frag_10,ML00005951,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.749987
16889,validation_extract,ML00003649_frag_0,ML00003649,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.806434
16890,validation_extract,ML00003649_frag_1,ML00003649,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.806764
16891,validation_extract,ML00003649_frag_2,ML00003649,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.807059
16892,validation_extract,ML00003649_frag_3,ML00003649,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.807362
16893,validation_extract,ML00003649_frag_4,ML00003649,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.807615
16894,validation_extract,ML00003649_frag_5,ML00003649,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.807853
16895,validation_extract,ML00003649_frag_6,ML00003649,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.808114
16896,validation_extract,ML00003649_frag_7,ML00003649,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.808565
16897,validation_extract,ML00003649_frag_8,ML00003649,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.808792
16898,validation_extract,ML00003649_frag_9,ML00003649,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.809027
16899,validation_extract,ML00003649_frag_10,ML00003649,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.809327
16900,validation_extract,ML00007955_frag_0,ML00007955,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.868882
16901,validation_extract,ML00007955_frag_1,ML00007955,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.869087
16902,validation_extract,ML00007955_frag_2,ML00007955,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.869378
16903,validation_extract,ML00005837_frag_0,ML00005837,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.910146
16904,validation_extract,ML00005837_frag_1,ML00005837,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.910526
16905,validation_extract,ML00005837_frag_2,ML00005837,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:42.910789
16906,validation_extract,ML00005837_frag_3,ML00005837,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:42.911100
16907,validation_extract,ML00005837_frag_4,ML00005837,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.911338
16908,validation_extract,ML00005837_frag_5,ML00005837,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.911573
16909,validation_extract,ML00005837_frag_6,ML00005837,,11,[11*]C[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*C[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.912010
16910,validation_extract,ML00005837_frag_7,ML00005837,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.912248
16911,validation_extract,ML00005837_frag_8,ML00005837,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.912487
16912,validation_extract,ML00005837_frag_9,ML00005837,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.912718
16913,validation_extract,ML00000953_frag_0,ML00000953,CHEMBL412634,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:42.969094
16914,validation_extract,ML00000953_frag_1,ML00000953,CHEMBL412634,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.969382
16915,validation_extract,ML00000953_frag_2,ML00000953,CHEMBL412634,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.969659
16916,validation_extract,ML00000953_frag_3,ML00000953,CHEMBL412634,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:42.969893
16917,validation_extract,ML00000953_frag_4,ML00000953,CHEMBL412634,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.970121
16918,validation_extract,ML00000953_frag_5,ML00000953,CHEMBL412634,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.970345
16919,validation_extract,ML00000953_frag_6,ML00000953,CHEMBL412634,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:42.970580
16920,validation_extract,ML00000953_frag_7,ML00000953,CHEMBL412634,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:42.970996
16921,validation_extract,ML00000953_frag_8,ML00000953,CHEMBL412634,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.971226
16922,validation_extract,ML00000953_frag_9,ML00000953,CHEMBL412634,13,[13*]OC(=O)N1C(=O)OC[C@@H]1CC,*OC(=O)N1C(=O)OC[C@@H]1CC,True,1,True,SINGLE,2026-03-19 06:56:42.971590
16923,validation_extract,ML00000953_frag_10,ML00000953,CHEMBL412634,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:42.971818
16924,validation_extract,ML00007964_frag_0,ML00007964,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.026084
16925,validation_extract,ML00007964_frag_1,ML00007964,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.026256
16926,validation_extract,ML00007964_frag_2,ML00007964,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.026414
16927,validation_extract,ML00008330_frag_0,ML00008330,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.054090
16928,validation_extract,ML00008330_frag_1,ML00008330,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.054264
16929,validation_extract,ML00003706_frag_0,ML00003706,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.082547
16930,validation_extract,ML00003706_frag_1,ML00003706,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.082744
16931,validation_extract,ML00003706_frag_2,ML00003706,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.082943
16932,validation_extract,ML00003706_frag_3,ML00003706,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.083139
16933,validation_extract,ML00003706_frag_4,ML00003706,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.083433
16934,validation_extract,ML00003706_frag_5,ML00003706,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.083678
16935,validation_extract,ML00003706_frag_6,ML00003706,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.083869
16936,validation_extract,ML00003706_frag_7,ML00003706,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.084054
16937,validation_extract,ML00003706_frag_8,ML00003706,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.084231
16938,validation_extract,ML00003706_frag_9,ML00003706,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.084616
16939,validation_extract,ML00003706_frag_10,ML00003706,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.084814
16940,validation_extract,ML00003706_frag_11,ML00003706,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](C)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:43.085252
16941,validation_extract,ML00003706_frag_12,ML00003706,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.085507
16942,validation_extract,ML00003101_frag_0,ML00003101,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.154724
16943,validation_extract,ML00003101_frag_1,ML00003101,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.154998
16944,validation_extract,ML00003101_frag_2,ML00003101,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.155383
16945,validation_extract,ML00003101_frag_3,ML00003101,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.155735
16946,validation_extract,ML00003101_frag_4,ML00003101,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.155964
16947,validation_extract,ML00003101_frag_5,ML00003101,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.156484
16948,validation_extract,ML00003101_frag_6,ML00003101,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.157025
16949,validation_extract,ML00003101_frag_7,ML00003101,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.157373
16950,validation_extract,ML00003101_frag_8,ML00003101,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:43.157617
16951,validation_extract,ML00003101_frag_9,ML00003101,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.158028
16952,validation_extract,ML00003101_frag_10,ML00003101,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.158454
16953,validation_extract,ML00003101_frag_11,ML00003101,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:43.158975
16954,validation_extract,ML00003101_frag_12,ML00003101,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.159268
16955,validation_extract,ML00003301_frag_0,ML00003301,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.229580
16956,validation_extract,ML00003301_frag_1,ML00003301,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.229824
16957,validation_extract,ML00003301_frag_2,ML00003301,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.230115
16958,validation_extract,ML00003301_frag_3,ML00003301,,7,[7*]=NOC/C=C/c1cncc(N)c1,*=NOC/C=C/c1cncc(N)c1,True,1,True,DOUBLE,2026-03-19 06:56:43.230582
16959,validation_extract,ML00003301_frag_4,ML00003301,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.230841
16960,validation_extract,ML00003301_frag_5,ML00003301,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.231105
16961,validation_extract,ML00003301_frag_6,ML00003301,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:43.231316
16962,validation_extract,ML00003301_frag_7,ML00003301,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.231689
16963,validation_extract,ML00003301_frag_8,ML00003301,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.231972
16964,validation_extract,ML00003301_frag_9,ML00003301,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.232240
16965,validation_extract,ML00003301_frag_10,ML00003301,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.232506
16966,validation_extract,ML00003301_frag_11,ML00003301,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:43.232810
16967,validation_extract,ML00003615_frag_0,ML00003615,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.297138
16968,validation_extract,ML00003615_frag_1,ML00003615,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.297341
16969,validation_extract,ML00003615_frag_2,ML00003615,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.297539
16970,validation_extract,ML00003615_frag_3,ML00003615,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.297737
16971,validation_extract,ML00003615_frag_4,ML00003615,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.297919
16972,validation_extract,ML00003615_frag_5,ML00003615,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:56:43.298111
16973,validation_extract,ML00003615_frag_6,ML00003615,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.298295
16974,validation_extract,ML00003615_frag_7,ML00003615,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.298484
16975,validation_extract,ML00003615_frag_8,ML00003615,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.298670
16976,validation_extract,ML00003615_frag_9,ML00003615,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.299022
16977,validation_extract,ML00003615_frag_10,ML00003615,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.299219
16978,validation_extract,ML00003615_frag_11,ML00003615,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:43.299557
16979,validation_extract,ML00003615_frag_12,ML00003615,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.299750
16980,validation_extract,ML00008433_frag_0,ML00008433,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.360630
16981,validation_extract,ML00008433_frag_1,ML00008433,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.360797
16982,validation_extract,ML00008433_frag_2,ML00008433,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.360949
16983,validation_extract,ML00008433_frag_3,ML00008433,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.361103
16984,validation_extract,ML00008433_frag_4,ML00008433,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.361260
16985,validation_extract,ML00008433_frag_5,ML00008433,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.361419
16986,validation_extract,ML00008433_frag_6,ML00008433,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.361568
16987,validation_extract,ML00008433_frag_7,ML00008433,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.361712
16988,validation_extract,ML00008433_frag_8,ML00008433,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.361860
16989,validation_extract,ML00002615_frag_0,ML00002615,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.424265
16990,validation_extract,ML00002615_frag_1,ML00002615,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.424491
16991,validation_extract,ML00002615_frag_2,ML00002615,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.424701
16992,validation_extract,ML00002615_frag_3,ML00002615,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.424922
16993,validation_extract,ML00002615_frag_4,ML00002615,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.425126
16994,validation_extract,ML00002615_frag_5,ML00002615,,7,[7*]=NOCC,*=NOCC,True,1,True,DOUBLE,2026-03-19 06:56:43.425377
16995,validation_extract,ML00002615_frag_6,ML00002615,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.425579
16996,validation_extract,ML00002615_frag_7,ML00002615,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.425779
16997,validation_extract,ML00002615_frag_8,ML00002615,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.425976
16998,validation_extract,ML00002615_frag_9,ML00002615,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.426338
16999,validation_extract,ML00002615_frag_10,ML00002615,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.426545
17000,validation_extract,ML00002615_frag_11,ML00002615,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:43.426920
17001,validation_extract,ML00002615_frag_12,ML00002615,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.427125
17002,validation_extract,ML00002609_frag_0,ML00002609,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.489433
17003,validation_extract,ML00002609_frag_1,ML00002609,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.489653
17004,validation_extract,ML00002609_frag_2,ML00002609,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.489856
17005,validation_extract,ML00002609_frag_3,ML00002609,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.490070
17006,validation_extract,ML00002609_frag_4,ML00002609,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.490282
17007,validation_extract,ML00002609_frag_5,ML00002609,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.490480
17008,validation_extract,ML00002609_frag_6,ML00002609,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.490672
17009,validation_extract,ML00002609_frag_7,ML00002609,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:43.491001
17010,validation_extract,ML00002609_frag_8,ML00002609,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.491203
17011,validation_extract,ML00002609_frag_9,ML00002609,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:43.491521
17012,validation_extract,ML00002609_frag_10,ML00002609,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.491721
17013,validation_extract,ML00003459_frag_0,ML00003459,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.546746
17014,validation_extract,ML00003459_frag_1,ML00003459,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.546962
17015,validation_extract,ML00003459_frag_2,ML00003459,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.547172
17016,validation_extract,ML00003459_frag_3,ML00003459,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.547369
17017,validation_extract,ML00003459_frag_4,ML00003459,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.547567
17018,validation_extract,ML00003459_frag_5,ML00003459,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.547760
17019,validation_extract,ML00003459_frag_6,ML00003459,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.547956
17020,validation_extract,ML00003459_frag_7,ML00003459,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.548146
17021,validation_extract,ML00003459_frag_8,ML00003459,,10,[10*]OC/C=C/c1ccc(OC)cc1,*OC/C=C/c1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:56:43.548506
17022,validation_extract,ML00003459_frag_9,ML00003459,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.548852
17023,validation_extract,ML00003459_frag_10,ML00003459,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.549053
17024,validation_extract,ML00003459_frag_11,ML00003459,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.549246
17025,validation_extract,ML00003459_frag_12,ML00003459,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.549432
17026,validation_extract,ML00007966_frag_0,ML00007966,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.607837
17027,validation_extract,ML00007966_frag_1,ML00007966,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.608004
17028,validation_extract,ML00007966_frag_2,ML00007966,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.608158
17029,validation_extract,ML00001078_frag_0,ML00001078,CHEMBL2216826,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.640727
17030,validation_extract,ML00001078_frag_1,ML00001078,CHEMBL2216826,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.640899
17031,validation_extract,ML00001078_frag_2,ML00001078,CHEMBL2216826,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.641064
17032,validation_extract,ML00001078_frag_3,ML00001078,CHEMBL2216826,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.641217
17033,validation_extract,ML00001078_frag_4,ML00001078,CHEMBL2216826,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.641369
17034,validation_extract,ML00006368_frag_0,ML00006368,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.686499
17035,validation_extract,ML00006368_frag_1,ML00006368,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.686772
17036,validation_extract,ML00006368_frag_2,ML00006368,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.687018
17037,validation_extract,ML00006368_frag_3,ML00006368,,7,[7*]=NOCC#Cc1cncc(C(N)=O)c1,*=NOCC#Cc1cncc(C(N)=O)c1,True,1,True,DOUBLE,2026-03-19 06:56:43.687592
17038,validation_extract,ML00006368_frag_4,ML00006368,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.687875
17039,validation_extract,ML00006368_frag_5,ML00006368,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.688495
17040,validation_extract,ML00006368_frag_6,ML00006368,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:43.688788
17041,validation_extract,ML00006368_frag_7,ML00006368,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.689258
17042,validation_extract,ML00006368_frag_8,ML00006368,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.689514
17043,validation_extract,ML00006368_frag_9,ML00006368,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:43.689880
17044,validation_extract,ML00006368_frag_10,ML00006368,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.690118
17045,validation_extract,ML00005253_frag_0,ML00005253,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.757881
17046,validation_extract,ML00005253_frag_1,ML00005253,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.758172
17047,validation_extract,ML00005253_frag_2,ML00005253,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.758536
17048,validation_extract,ML00005253_frag_3,ML00005253,,5,[5*]OC(=O)CCNC(=O)OC(C)(C)C,*OC(=O)CCNC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:56:43.758981
17049,validation_extract,ML00005253_frag_4,ML00005253,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.759359
17050,validation_extract,ML00005253_frag_5,ML00005253,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.759710
17051,validation_extract,ML00005253_frag_6,ML00005253,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.759989
17052,validation_extract,ML00005253_frag_7,ML00005253,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.760346
17053,validation_extract,ML00005253_frag_8,ML00005253,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.760622
17054,validation_extract,ML00005253_frag_9,ML00005253,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:43.761105
17055,validation_extract,ML00005253_frag_10,ML00005253,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.761473
17056,validation_extract,ML00005253_frag_11,ML00005253,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:43.762151
17057,validation_extract,ML00005253_frag_12,ML00005253,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.762434
17058,validation_extract,ML00009814_frag_0,ML00009814,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.834581
17059,validation_extract,ML00009814_frag_1,ML00009814,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.834815
17060,validation_extract,ML00009814_frag_2,ML00009814,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.835008
17061,validation_extract,ML00009814_frag_3,ML00009814,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.835219
17062,validation_extract,ML00009814_frag_4,ML00009814,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.835516
17063,validation_extract,ML00009814_frag_5,ML00009814,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.835756
17064,validation_extract,ML00009814_frag_6,ML00009814,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.835950
17065,validation_extract,ML00009814_frag_7,ML00009814,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.836140
17066,validation_extract,ML00009814_frag_8,ML00009814,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.836451
17067,validation_extract,ML00009814_frag_9,ML00009814,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.836829
17068,validation_extract,ML00009814_frag_10,ML00009814,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.837034
17069,validation_extract,ML00009814_frag_11,ML00009814,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:43.837487
17070,validation_extract,ML00009814_frag_12,ML00009814,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.837752
17071,validation_extract,ML00000088_frag_0,ML00000088,CHEMBL1423706,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.911601
17072,validation_extract,ML00000088_frag_1,ML00000088,CHEMBL1423706,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.911795
17073,validation_extract,ML00009801_frag_0,ML00009801,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:43.938243
17074,validation_extract,ML00009801_frag_1,ML00009801,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.938507
17075,validation_extract,ML00009801_frag_2,ML00009801,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.938751
17076,validation_extract,ML00009801_frag_3,ML00009801,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.938960
17077,validation_extract,ML00009801_frag_4,ML00009801,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.939161
17078,validation_extract,ML00009801_frag_5,ML00009801,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.939361
17079,validation_extract,ML00009801_frag_6,ML00009801,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:43.939569
17080,validation_extract,ML00009801_frag_7,ML00009801,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:43.939951
17081,validation_extract,ML00009801_frag_8,ML00009801,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.940162
17082,validation_extract,ML00009801_frag_9,ML00009801,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.940367
17083,validation_extract,ML00009801_frag_10,ML00009801,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.940563
17084,validation_extract,ML00006893_frag_0,ML00006893,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:43.996919
17085,validation_extract,ML00006893_frag_1,ML00006893,,5,[5*]OCC,*OCC,True,1,True,SINGLE,2026-03-19 06:56:43.997116
17086,validation_extract,ML00006893_frag_2,ML00006893,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:43.997300
17087,validation_extract,ML00006893_frag_3,ML00006893,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.997456
17088,validation_extract,ML00006893_frag_4,ML00006893,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:43.997608
17089,validation_extract,ML00007085_frag_0,ML00007085,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.031648
17090,validation_extract,ML00007085_frag_1,ML00007085,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.031814
17091,validation_extract,ML00007085_frag_2,ML00007085,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.031972
17092,validation_extract,ML00007085_frag_3,ML00007085,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:44.032136
17093,validation_extract,ML00007085_frag_4,ML00007085,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.032289
17094,validation_extract,ML00007085_frag_5,ML00007085,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.032434
17095,validation_extract,ML00007085_frag_6,ML00007085,,13,[13*]SCC(N)C(=O)O,*SCC(N)C(=O)O,True,1,True,SINGLE,2026-03-19 06:56:44.032646
17096,validation_extract,ML00007905_frag_0,ML00007905,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.072374
17097,validation_extract,ML00007905_frag_1,ML00007905,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.072544
17098,validation_extract,ML00003140_frag_0,ML00003140,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.097827
17099,validation_extract,ML00003140_frag_1,ML00003140,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.098091
17100,validation_extract,ML00003140_frag_2,ML00003140,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.098344
17101,validation_extract,ML00003140_frag_3,ML00003140,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.098550
17102,validation_extract,ML00003140_frag_4,ML00003140,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.098757
17103,validation_extract,ML00003140_frag_5,ML00003140,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.098962
17104,validation_extract,ML00003140_frag_6,ML00003140,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:44.099180
17105,validation_extract,ML00003140_frag_7,ML00003140,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.099541
17106,validation_extract,ML00003140_frag_8,ML00003140,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.099753
17107,validation_extract,ML00003140_frag_9,ML00003140,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.099956
17108,validation_extract,ML00003140_frag_10,ML00003140,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.100156
17109,validation_extract,ML00009496_frag_0,ML00009496,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.153873
17110,validation_extract,ML00009496_frag_1,ML00009496,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.154078
17111,validation_extract,ML00005490_frag_0,ML00005490,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.194373
17112,validation_extract,ML00005490_frag_1,ML00005490,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.194609
17113,validation_extract,ML00005490_frag_2,ML00005490,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.194822
17114,validation_extract,ML00005490_frag_3,ML00005490,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.195032
17115,validation_extract,ML00005490_frag_4,ML00005490,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.195243
17116,validation_extract,ML00005490_frag_5,ML00005490,,7,[7*]=NOCOc1ccccc1OC,*=NOCOc1ccccc1OC,True,1,True,DOUBLE,2026-03-19 06:56:44.195609
17117,validation_extract,ML00005490_frag_6,ML00005490,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.195825
17118,validation_extract,ML00005490_frag_7,ML00005490,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.196032
17119,validation_extract,ML00005490_frag_8,ML00005490,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.196235
17120,validation_extract,ML00005490_frag_9,ML00005490,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.196595
17121,validation_extract,ML00005490_frag_10,ML00005490,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.196806
17122,validation_extract,ML00005490_frag_11,ML00005490,,13,[13*]O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:44.197155
17123,validation_extract,ML00005490_frag_12,ML00005490,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.197364
17124,validation_extract,ML00001756_frag_0,ML00001756,CHEMBL521220,3,[3*][C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:44.259898
17125,validation_extract,ML00001756_frag_1,ML00001756,CHEMBL521220,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.260108
17126,validation_extract,ML00001756_frag_2,ML00001756,CHEMBL521220,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.260296
17127,validation_extract,ML00001756_frag_3,ML00001756,CHEMBL521220,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.260462
17128,validation_extract,ML00008537_frag_0,ML00008537,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.293974
17129,validation_extract,ML00008537_frag_1,ML00008537,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.294135
17130,validation_extract,ML00008537_frag_2,ML00008537,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.294279
17131,validation_extract,ML00010816_frag_0,ML00010816,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.322614
17132,validation_extract,ML00010816_frag_1,ML00010816,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.322804
17133,validation_extract,ML00004156_frag_0,ML00004156,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.349708
17134,validation_extract,ML00004156_frag_1,ML00004156,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.349925
17135,validation_extract,ML00004156_frag_2,ML00004156,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.350129
17136,validation_extract,ML00004156_frag_3,ML00004156,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.350326
17137,validation_extract,ML00004156_frag_4,ML00004156,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.350522
17138,validation_extract,ML00004156_frag_5,ML00004156,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.350716
17139,validation_extract,ML00004156_frag_6,ML00004156,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.350904
17140,validation_extract,ML00004156_frag_7,ML00004156,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.351097
17141,validation_extract,ML00004156_frag_8,ML00004156,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.351283
17142,validation_extract,ML00004156_frag_9,ML00004156,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC2CCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC2CCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.351672
17143,validation_extract,ML00004156_frag_10,ML00004156,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.351871
17144,validation_extract,ML00004156_frag_11,ML00004156,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:44.352213
17145,validation_extract,ML00004156_frag_12,ML00004156,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.352411
17146,validation_extract,ML00001838_frag_0,ML00001838,CHEMBL569599,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.420142
17147,validation_extract,ML00001838_frag_1,ML00001838,CHEMBL569599,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.420309
17148,validation_extract,ML00001838_frag_2,ML00001838,CHEMBL569599,6,[6*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:44.420461
17149,validation_extract,ML00001838_frag_3,ML00001838,CHEMBL569599,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.420616
17150,validation_extract,ML00006201_frag_0,ML00006201,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.452873
17151,validation_extract,ML00006201_frag_1,ML00006201,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.453134
17152,validation_extract,ML00006201_frag_2,ML00006201,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.453383
17153,validation_extract,ML00006201_frag_3,ML00006201,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:56:44.453752
17154,validation_extract,ML00006201_frag_4,ML00006201,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.453984
17155,validation_extract,ML00006201_frag_5,ML00006201,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.454210
17156,validation_extract,ML00006201_frag_6,ML00006201,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:44.454447
17157,validation_extract,ML00006201_frag_7,ML00006201,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.454829
17158,validation_extract,ML00006201_frag_8,ML00006201,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.455061
17159,validation_extract,ML00006201_frag_9,ML00006201,,13,[13*]OC/C=C/c1ccc(-n2ccnc2)cc1,*OC/C=C/c1ccc(-n2ccnc2)cc1,True,1,True,SINGLE,2026-03-19 06:56:44.455484
17160,validation_extract,ML00006201_frag_10,ML00006201,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.455716
17161,validation_extract,ML00008538_frag_0,ML00008538,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.520703
17162,validation_extract,ML00008538_frag_1,ML00008538,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.520896
17163,validation_extract,ML00008538_frag_2,ML00008538,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.521063
17164,validation_extract,ML00007704_frag_0,ML00007704,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.549223
17165,validation_extract,ML00007704_frag_1,ML00007704,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.549409
17166,validation_extract,ML00007817_frag_0,ML00007817,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.582389
17167,validation_extract,ML00007817_frag_1,ML00007817,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.582600
17168,validation_extract,ML00006196_frag_0,ML00006196,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.609965
17169,validation_extract,ML00006196_frag_1,ML00006196,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.610199
17170,validation_extract,ML00006196_frag_2,ML00006196,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.610417
17171,validation_extract,ML00006196_frag_3,ML00006196,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.610646
17172,validation_extract,ML00006196_frag_4,ML00006196,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.610865
17173,validation_extract,ML00006196_frag_5,ML00006196,,7,[7*]=NOCCCCCCCCCCCC,*=NOCCCCCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:56:44.611228
17174,validation_extract,ML00006196_frag_6,ML00006196,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.611468
17175,validation_extract,ML00006196_frag_7,ML00006196,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.611693
17176,validation_extract,ML00006196_frag_8,ML00006196,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.611913
17177,validation_extract,ML00006196_frag_9,ML00006196,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.612366
17178,validation_extract,ML00006196_frag_10,ML00006196,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.612612
17179,validation_extract,ML00006196_frag_11,ML00006196,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:44.613088
17180,validation_extract,ML00006196_frag_12,ML00006196,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.613363
17181,validation_extract,ML00005891_frag_0,ML00005891,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.688599
17182,validation_extract,ML00005891_frag_1,ML00005891,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.688852
17183,validation_extract,ML00005891_frag_2,ML00005891,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.689089
17184,validation_extract,ML00005891_frag_3,ML00005891,,7,[7*]=NOCC#Cc1cnc(N)nc1,*=NOCC#Cc1cnc(N)nc1,True,1,True,DOUBLE,2026-03-19 06:56:44.689475
17185,validation_extract,ML00005891_frag_4,ML00005891,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.689702
17186,validation_extract,ML00005891_frag_5,ML00005891,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.689921
17187,validation_extract,ML00005891_frag_6,ML00005891,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:44.690157
17188,validation_extract,ML00005891_frag_7,ML00005891,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.690526
17189,validation_extract,ML00005891_frag_8,ML00005891,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.690744
17190,validation_extract,ML00005891_frag_9,ML00005891,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:44.691070
17191,validation_extract,ML00005891_frag_10,ML00005891,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.691290
17192,validation_extract,ML00008801_frag_0,ML00008801,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.756764
17193,validation_extract,ML00001674_frag_0,ML00001674,CHEMBL1096741,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.779508
17194,validation_extract,ML00001674_frag_1,ML00001674,CHEMBL1096741,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.779697
17195,validation_extract,ML00001674_frag_2,ML00001674,CHEMBL1096741,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.779872
17196,validation_extract,ML00001674_frag_3,ML00001674,CHEMBL1096741,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.780034
17197,validation_extract,ML00001674_frag_4,ML00001674,CHEMBL1096741,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.780195
17198,validation_extract,ML00004732_frag_0,ML00004732,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.816360
17199,validation_extract,ML00004732_frag_1,ML00004732,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.816612
17200,validation_extract,ML00004732_frag_2,ML00004732,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.816855
17201,validation_extract,ML00004732_frag_3,ML00004732,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.817090
17202,validation_extract,ML00004732_frag_4,ML00004732,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.817323
17203,validation_extract,ML00004732_frag_5,ML00004732,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.817559
17204,validation_extract,ML00004732_frag_6,ML00004732,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.817789
17205,validation_extract,ML00004732_frag_7,ML00004732,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.818023
17206,validation_extract,ML00004732_frag_8,ML00004732,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:44.818264
17207,validation_extract,ML00004732_frag_9,ML00004732,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.818658
17208,validation_extract,ML00004732_frag_10,ML00004732,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.818895
17209,validation_extract,ML00004732_frag_11,ML00004732,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(CCC)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(CCC)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:44.819508
17210,validation_extract,ML00004732_frag_12,ML00004732,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.819753
17211,validation_extract,ML00010609_frag_0,ML00010609,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.879981
17212,validation_extract,ML00010609_frag_1,ML00010609,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.880176
17213,validation_extract,ML00004329_frag_0,ML00004329,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.914092
17214,validation_extract,ML00004329_frag_1,ML00004329,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.914328
17215,validation_extract,ML00004329_frag_2,ML00004329,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.914640
17216,validation_extract,ML00004329_frag_3,ML00004329,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.914877
17217,validation_extract,ML00004329_frag_4,ML00004329,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.915097
17218,validation_extract,ML00004329_frag_5,ML00004329,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.915395
17219,validation_extract,ML00004329_frag_6,ML00004329,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.915603
17220,validation_extract,ML00004329_frag_7,ML00004329,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.915815
17221,validation_extract,ML00004329_frag_8,ML00004329,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:44.916019
17222,validation_extract,ML00004329_frag_9,ML00004329,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.916513
17223,validation_extract,ML00004329_frag_10,ML00004329,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.916754
17224,validation_extract,ML00004329_frag_11,ML00004329,,13,[13*]OC(=O)Cc1ccc([N+](=O)[O-])cc1,*OC(=O)Cc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:56:44.917129
17225,validation_extract,ML00004329_frag_12,ML00004329,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.917383
17226,validation_extract,ML00003303_frag_0,ML00003303,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:44.979677
17227,validation_extract,ML00003303_frag_1,ML00003303,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.979933
17228,validation_extract,ML00003303_frag_2,ML00003303,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.980181
17229,validation_extract,ML00003303_frag_3,ML00003303,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.980386
17230,validation_extract,ML00003303_frag_4,ML00003303,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.980591
17231,validation_extract,ML00003303_frag_5,ML00003303,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.980799
17232,validation_extract,ML00003303_frag_6,ML00003303,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:44.981005
17233,validation_extract,ML00003303_frag_7,ML00003303,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:44.981366
17234,validation_extract,ML00003303_frag_8,ML00003303,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.981568
17235,validation_extract,ML00003303_frag_9,ML00003303,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:44.981766
17236,validation_extract,ML00003303_frag_10,ML00003303,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:44.981961
17237,validation_extract,ML00004716_frag_0,ML00004716,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.040501
17238,validation_extract,ML00004716_frag_1,ML00004716,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.040839
17239,validation_extract,ML00004716_frag_2,ML00004716,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.041265
17240,validation_extract,ML00004716_frag_3,ML00004716,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.041528
17241,validation_extract,ML00004716_frag_4,ML00004716,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.041756
17242,validation_extract,ML00004716_frag_5,ML00004716,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.041990
17243,validation_extract,ML00004716_frag_6,ML00004716,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.042300
17244,validation_extract,ML00004716_frag_7,ML00004716,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.042717
17245,validation_extract,ML00004716_frag_8,ML00004716,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.042965
17246,validation_extract,ML00004716_frag_9,ML00004716,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:45.043431
17247,validation_extract,ML00004716_frag_10,ML00004716,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.043699
17248,validation_extract,ML00002608_frag_0,ML00002608,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.103777
17249,validation_extract,ML00002608_frag_1,ML00002608,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.104020
17250,validation_extract,ML00002608_frag_2,ML00002608,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.104248
17251,validation_extract,ML00002608_frag_3,ML00002608,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.104468
17252,validation_extract,ML00002608_frag_4,ML00002608,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.104838
17253,validation_extract,ML00002608_frag_5,ML00002608,,7,[7*]=NOCCCC,*=NOCCCC,True,1,True,DOUBLE,2026-03-19 06:56:45.105110
17254,validation_extract,ML00002608_frag_6,ML00002608,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.105302
17255,validation_extract,ML00002608_frag_7,ML00002608,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.105493
17256,validation_extract,ML00002608_frag_8,ML00002608,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.105682
17257,validation_extract,ML00002608_frag_9,ML00002608,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.106034
17258,validation_extract,ML00002608_frag_10,ML00002608,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.106234
17259,validation_extract,ML00002608_frag_11,ML00002608,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:45.106580
17260,validation_extract,ML00002608_frag_12,ML00002608,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.106793
17261,validation_extract,ML00001812_frag_0,ML00001812,CHEMBL3334711,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.183549
17262,validation_extract,ML00001812_frag_1,ML00001812,CHEMBL3334711,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.183709
17263,validation_extract,ML00001812_frag_2,ML00001812,CHEMBL3334711,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.183858
17264,validation_extract,ML00002370_frag_0,ML00002370,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.212850
17265,validation_extract,ML00002370_frag_1,ML00002370,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:45.213087
17266,validation_extract,ML00002370_frag_2,ML00002370,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.213371
17267,validation_extract,ML00002370_frag_3,ML00002370,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.213580
17268,validation_extract,ML00002370_frag_4,ML00002370,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.213790
17269,validation_extract,ML00002370_frag_5,ML00002370,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.214005
17270,validation_extract,ML00002370_frag_6,ML00002370,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.214247
17271,validation_extract,ML00002370_frag_7,ML00002370,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.214625
17272,validation_extract,ML00002370_frag_8,ML00002370,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.214833
17273,validation_extract,ML00002370_frag_9,ML00002370,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.215046
17274,validation_extract,ML00002370_frag_10,ML00002370,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.215250
17275,validation_extract,ML00006634_frag_0,ML00006634,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:45.268804
17276,validation_extract,ML00006288_frag_0,ML00006288,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.292558
17277,validation_extract,ML00006288_frag_1,ML00006288,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.292796
17278,validation_extract,ML00006288_frag_2,ML00006288,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.293020
17279,validation_extract,ML00006288_frag_3,ML00006288,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.293239
17280,validation_extract,ML00006288_frag_4,ML00006288,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.293456
17281,validation_extract,ML00006288_frag_5,ML00006288,,7,[7*]=NOCCCCOc1ccccc1,*=NOCCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:45.293845
17282,validation_extract,ML00006288_frag_6,ML00006288,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.294070
17283,validation_extract,ML00006288_frag_7,ML00006288,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.294294
17284,validation_extract,ML00006288_frag_8,ML00006288,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.294505
17285,validation_extract,ML00006288_frag_9,ML00006288,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.294882
17286,validation_extract,ML00006288_frag_10,ML00006288,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.295104
17287,validation_extract,ML00006288_frag_11,ML00006288,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:45.295491
17288,validation_extract,ML00006288_frag_12,ML00006288,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.295715
17289,validation_extract,ML00003488_frag_0,ML00003488,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.357445
17290,validation_extract,ML00003488_frag_1,ML00003488,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.357716
17291,validation_extract,ML00003488_frag_2,ML00003488,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.357978
17292,validation_extract,ML00003488_frag_3,ML00003488,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.358205
17293,validation_extract,ML00003488_frag_4,ML00003488,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.358418
17294,validation_extract,ML00003488_frag_5,ML00003488,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.358616
17295,validation_extract,ML00003488_frag_6,ML00003488,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.358833
17296,validation_extract,ML00003488_frag_7,ML00003488,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.359219
17297,validation_extract,ML00003488_frag_8,ML00003488,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.359433
17298,validation_extract,ML00003488_frag_9,ML00003488,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.359644
17299,validation_extract,ML00003488_frag_10,ML00003488,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.359855
17300,validation_extract,ML00003042_frag_0,ML00003042,,3,[3*]C(C)C(C)O,*C(C)C(C)O,True,1,True,SINGLE,2026-03-19 06:56:45.424350
17301,validation_extract,ML00003042_frag_1,ML00003042,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.424647
17302,validation_extract,ML00003042_frag_2,ML00003042,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:45.424941
17303,validation_extract,ML00003042_frag_3,ML00003042,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.425176
17304,validation_extract,ML00003042_frag_4,ML00003042,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.425399
17305,validation_extract,ML00003042_frag_5,ML00003042,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.425618
17306,validation_extract,ML00003042_frag_6,ML00003042,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.425870
17307,validation_extract,ML00003042_frag_7,ML00003042,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.426095
17308,validation_extract,ML00003042_frag_8,ML00003042,,11,[11*]OC1OC(C)C(OC(C)=O)C(C)C1OC,*OC1OC(C)C(OC(C)=O)C(C)C1OC,True,1,True,SINGLE,2026-03-19 06:56:45.426491
17309,validation_extract,ML00003042_frag_9,ML00003042,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.426718
17310,validation_extract,ML00003042_frag_10,ML00003042,,13,[13*]OC1OC(C)CC(O)C1O,*OC1OC(C)CC(O)C1O,True,1,True,SINGLE,2026-03-19 06:56:45.427187
17311,validation_extract,ML00003042_frag_11,ML00003042,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.427453
17312,validation_extract,ML00008347_frag_0,ML00008347,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.527049
17313,validation_extract,ML00008347_frag_1,ML00008347,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.527261
17314,validation_extract,ML00008544_frag_0,ML00008544,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.553809
17315,validation_extract,ML00005829_frag_0,ML00005829,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.578524
17316,validation_extract,ML00005829_frag_1,ML00005829,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:45.578834
17317,validation_extract,ML00005829_frag_2,ML00005829,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.579164
17318,validation_extract,ML00005829_frag_3,ML00005829,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.579398
17319,validation_extract,ML00005829_frag_4,ML00005829,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.579605
17320,validation_extract,ML00005829_frag_5,ML00005829,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.579815
17321,validation_extract,ML00005829_frag_6,ML00005829,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.580033
17322,validation_extract,ML00005829_frag_7,ML00005829,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.580427
17323,validation_extract,ML00005829_frag_8,ML00005829,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.580644
17324,validation_extract,ML00005829_frag_9,ML00005829,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.580853
17325,validation_extract,ML00005829_frag_10,ML00005829,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.581060
17326,validation_extract,ML00008804_frag_0,ML00008804,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.637016
17327,validation_extract,ML00007393_frag_0,ML00007393,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.668817
17328,validation_extract,ML00007393_frag_1,ML00007393,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.668999
17329,validation_extract,ML00006114_frag_0,ML00006114,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.705196
17330,validation_extract,ML00006114_frag_1,ML00006114,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.705518
17331,validation_extract,ML00006114_frag_2,ML00006114,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.705842
17332,validation_extract,ML00006114_frag_3,ML00006114,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.706104
17333,validation_extract,ML00006114_frag_4,ML00006114,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.706363
17334,validation_extract,ML00006114_frag_5,ML00006114,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.706592
17335,validation_extract,ML00006114_frag_6,ML00006114,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.706814
17336,validation_extract,ML00006114_frag_7,ML00006114,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.707041
17337,validation_extract,ML00006114_frag_8,ML00006114,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.707274
17338,validation_extract,ML00006114_frag_9,ML00006114,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.707683
17339,validation_extract,ML00006114_frag_10,ML00006114,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.707921
17340,validation_extract,ML00006114_frag_11,ML00006114,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccc(N=[N+]=[N-])cc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccc(N=[N+]=[N-])cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:45.708504
17341,validation_extract,ML00006114_frag_12,ML00006114,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.708760
17342,validation_extract,ML00004645_frag_0,ML00004645,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.772698
17343,validation_extract,ML00004645_frag_1,ML00004645,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.772962
17344,validation_extract,ML00004645_frag_2,ML00004645,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.773184
17345,validation_extract,ML00004645_frag_3,ML00004645,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.773396
17346,validation_extract,ML00004645_frag_4,ML00004645,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.773624
17347,validation_extract,ML00004645_frag_5,ML00004645,,7,[7*]=NOCCNCCCOCCCNCc1ccc(Oc2ccccc2)cc1,*=NOCCNCCCOCCCNCc1ccc(Oc2ccccc2)cc1,True,1,True,DOUBLE,2026-03-19 06:56:45.774201
17348,validation_extract,ML00004645_frag_6,ML00004645,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.774553
17349,validation_extract,ML00004645_frag_7,ML00004645,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.774836
17350,validation_extract,ML00004645_frag_8,ML00004645,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.775093
17351,validation_extract,ML00004645_frag_9,ML00004645,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.775509
17352,validation_extract,ML00004645_frag_10,ML00004645,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.775734
17353,validation_extract,ML00004645_frag_11,ML00004645,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.775945
17354,validation_extract,ML00004645_frag_12,ML00004645,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.776164
17355,validation_extract,ML00002953_frag_0,ML00002953,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.838693
17356,validation_extract,ML00002953_frag_1,ML00002953,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.838926
17357,validation_extract,ML00002953_frag_2,ML00002953,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.839138
17358,validation_extract,ML00002953_frag_3,ML00002953,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.839348
17359,validation_extract,ML00002953_frag_4,ML00002953,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.839553
17360,validation_extract,ML00002953_frag_5,ML00002953,,7,[7*]NCCCCCC,*NCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:45.839813
17361,validation_extract,ML00002953_frag_6,ML00002953,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.840018
17362,validation_extract,ML00002953_frag_7,ML00002953,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.840227
17363,validation_extract,ML00002953_frag_8,ML00002953,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.840437
17364,validation_extract,ML00002953_frag_9,ML00002953,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:45.840784
17365,validation_extract,ML00002953_frag_10,ML00002953,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.840993
17366,validation_extract,ML00002953_frag_11,ML00002953,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:45.841327
17367,validation_extract,ML00002953_frag_12,ML00002953,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.841532
17368,validation_extract,ML00004317_frag_0,ML00004317,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.911335
17369,validation_extract,ML00004317_frag_1,ML00004317,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.911574
17370,validation_extract,ML00004317_frag_2,ML00004317,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.911800
17371,validation_extract,ML00004317_frag_3,ML00004317,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.912088
17372,validation_extract,ML00004317_frag_4,ML00004317,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.912424
17373,validation_extract,ML00004317_frag_5,ML00004317,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.912676
17374,validation_extract,ML00004317_frag_6,ML00004317,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:45.913052
17375,validation_extract,ML00004317_frag_7,ML00004317,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.913251
17376,validation_extract,ML00004317_frag_8,ML00004317,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.913493
17377,validation_extract,ML00007257_frag_0,ML00007257,,3,[3*][C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:45.959918
17378,validation_extract,ML00007257_frag_1,ML00007257,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.960111
17379,validation_extract,ML00007257_frag_2,ML00007257,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.960286
17380,validation_extract,ML00007257_frag_3,ML00007257,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.960455
17381,validation_extract,ML00007257_frag_4,ML00007257,,8,[8*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:45.960634
17382,validation_extract,ML00010237_frag_0,ML00010237,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:45.996605
17383,validation_extract,ML00010237_frag_1,ML00010237,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.996792
17384,validation_extract,ML00010237_frag_2,ML00010237,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.996950
17385,validation_extract,ML00010237_frag_3,ML00010237,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.997102
17386,validation_extract,ML00010237_frag_4,ML00010237,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:45.997257
17387,validation_extract,ML00010237_frag_5,ML00010237,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.997421
17388,validation_extract,ML00010237_frag_6,ML00010237,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.997579
17389,validation_extract,ML00010237_frag_7,ML00010237,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.997733
17390,validation_extract,ML00010237_frag_8,ML00010237,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:45.997895
17391,validation_extract,ML00010237_frag_9,ML00010237,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.998055
17392,validation_extract,ML00010237_frag_10,ML00010237,,13,[13*]OC1CC(C)(O)C(O)C(C)O1,*OC1CC(C)(O)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:45.998333
17393,validation_extract,ML00010237_frag_11,ML00010237,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:45.998503
17394,validation_extract,ML00003572_frag_0,ML00003572,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.055080
17395,validation_extract,ML00003572_frag_1,ML00003572,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.055319
17396,validation_extract,ML00003572_frag_2,ML00003572,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.055542
17397,validation_extract,ML00003572_frag_3,ML00003572,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.055733
17398,validation_extract,ML00003572_frag_4,ML00003572,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.055921
17399,validation_extract,ML00003572_frag_5,ML00003572,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.056108
17400,validation_extract,ML00003572_frag_6,ML00003572,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:46.056306
17401,validation_extract,ML00003572_frag_7,ML00003572,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.056649
17402,validation_extract,ML00003572_frag_8,ML00003572,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.056841
17403,validation_extract,ML00003572_frag_9,ML00003572,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.057026
17404,validation_extract,ML00007937_frag_0,ML00007937,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.106166
17405,validation_extract,ML00007937_frag_1,ML00007937,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.106336
17406,validation_extract,ML00007937_frag_2,ML00007937,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.106497
17407,validation_extract,ML00003476_frag_0,ML00003476,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.136659
17408,validation_extract,ML00003476_frag_1,ML00003476,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.136891
17409,validation_extract,ML00003476_frag_2,ML00003476,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.137106
17410,validation_extract,ML00003476_frag_3,ML00003476,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:46.137335
17411,validation_extract,ML00003476_frag_4,ML00003476,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.137535
17412,validation_extract,ML00003476_frag_5,ML00003476,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.137732
17413,validation_extract,ML00003476_frag_6,ML00003476,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:46.137939
17414,validation_extract,ML00003476_frag_7,ML00003476,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.138293
17415,validation_extract,ML00003476_frag_8,ML00003476,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.138497
17416,validation_extract,ML00003476_frag_9,ML00003476,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:46.138814
17417,validation_extract,ML00003476_frag_10,ML00003476,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.139016
17418,validation_extract,ML00006489_frag_0,ML00006489,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.194072
17419,validation_extract,ML00006489_frag_1,ML00006489,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.194319
17420,validation_extract,ML00006489_frag_2,ML00006489,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.194554
17421,validation_extract,ML00006489_frag_3,ML00006489,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.194792
17422,validation_extract,ML00006489_frag_4,ML00006489,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.195006
17423,validation_extract,ML00006489_frag_5,ML00006489,,10,[10*]OCC#CCCc1ccc(-c2ccccn2)cc1,*OCC#CCCc1ccc(-c2ccccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:46.195428
17424,validation_extract,ML00006489_frag_6,ML00006489,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.195802
17425,validation_extract,ML00006489_frag_7,ML00006489,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.196033
17426,validation_extract,ML00006489_frag_8,ML00006489,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.196250
17427,validation_extract,ML00006489_frag_9,ML00006489,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.196460
17428,validation_extract,ML00004345_frag_0,ML00004345,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.264383
17429,validation_extract,ML00004345_frag_1,ML00004345,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.264604
17430,validation_extract,ML00004345_frag_2,ML00004345,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.264811
17431,validation_extract,ML00004345_frag_3,ML00004345,,5,[5*]OC(=O)NCCNC(=O)c1ccc(F)cc1,*OC(=O)NCCNC(=O)c1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:56:46.265198
17432,validation_extract,ML00004345_frag_4,ML00004345,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.265406
17433,validation_extract,ML00004345_frag_5,ML00004345,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.265609
17434,validation_extract,ML00004345_frag_6,ML00004345,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.265807
17435,validation_extract,ML00004345_frag_7,ML00004345,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.266004
17436,validation_extract,ML00004345_frag_8,ML00004345,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:46.266210
17437,validation_extract,ML00004345_frag_9,ML00004345,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.266561
17438,validation_extract,ML00004345_frag_10,ML00004345,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.266765
17439,validation_extract,ML00004345_frag_11,ML00004345,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.266961
17440,validation_extract,ML00004345_frag_12,ML00004345,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.267152
17441,validation_extract,ML00001787_frag_0,ML00001787,CHEMBL1098080,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.326019
17442,validation_extract,ML00001787_frag_1,ML00001787,CHEMBL1098080,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.326190
17443,validation_extract,ML00001787_frag_2,ML00001787,CHEMBL1098080,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.326354
17444,validation_extract,ML00001787_frag_3,ML00001787,CHEMBL1098080,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.326509
17445,validation_extract,ML00001787_frag_4,ML00001787,CHEMBL1098080,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.326661
17446,validation_extract,ML00003045_frag_0,ML00003045,,3,[3*][C@@H](C)[C@H](C)O,*[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:56:46.363067
17447,validation_extract,ML00003045_frag_1,ML00003045,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.363294
17448,validation_extract,ML00003045_frag_2,ML00003045,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:46.363543
17449,validation_extract,ML00003045_frag_3,ML00003045,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.363747
17450,validation_extract,ML00003045_frag_4,ML00003045,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.363953
17451,validation_extract,ML00003045_frag_5,ML00003045,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.364153
17452,validation_extract,ML00003045_frag_6,ML00003045,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.364351
17453,validation_extract,ML00003045_frag_7,ML00003045,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.364551
17454,validation_extract,ML00003045_frag_8,ML00003045,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.364896
17455,validation_extract,ML00003045_frag_9,ML00003045,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.365101
17456,validation_extract,ML00003045_frag_10,ML00003045,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:46.365478
17457,validation_extract,ML00003045_frag_11,ML00003045,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.365682
17458,validation_extract,ML00005803_frag_0,ML00005803,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.426125
17459,validation_extract,ML00005803_frag_1,ML00005803,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.426349
17460,validation_extract,ML00005803_frag_2,ML00005803,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.426556
17461,validation_extract,ML00005803_frag_3,ML00005803,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.426764
17462,validation_extract,ML00005803_frag_4,ML00005803,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.426965
17463,validation_extract,ML00005803_frag_5,ML00005803,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.427166
17464,validation_extract,ML00005803_frag_6,ML00005803,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.427365
17465,validation_extract,ML00005803_frag_7,ML00005803,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.427563
17466,validation_extract,ML00005803_frag_8,ML00005803,,10,[10*]OCc1ccccc1,*OCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:46.427870
17467,validation_extract,ML00005803_frag_9,ML00005803,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.428229
17468,validation_extract,ML00005803_frag_10,ML00005803,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.428440
17469,validation_extract,ML00005803_frag_11,ML00005803,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:46.428787
17470,validation_extract,ML00005803_frag_12,ML00005803,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.428994
17471,validation_extract,ML00001804_frag_0,ML00001804,CHEMBL3629246,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.496695
17472,validation_extract,ML00001804_frag_1,ML00001804,CHEMBL3629246,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.496874
17473,validation_extract,ML00001804_frag_2,ML00001804,CHEMBL3629246,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.497044
17474,validation_extract,ML00001804_frag_3,ML00001804,CHEMBL3629246,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.497211
17475,validation_extract,ML00001755_frag_0,ML00001755,CHEMBL84955,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.527000
17476,validation_extract,ML00001755_frag_1,ML00001755,CHEMBL84955,11,[11*]=NOCC(=O)NCCN(CC)CC,*=NOCC(=O)NCCN(CC)CC,True,1,True,DOUBLE,2026-03-19 06:56:46.527321
17477,validation_extract,ML00007702_frag_0,ML00007702,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.551708
17478,validation_extract,ML00007702_frag_1,ML00007702,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.551875
17479,validation_extract,ML00002799_frag_0,ML00002799,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.577490
17480,validation_extract,ML00002799_frag_1,ML00002799,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.577726
17481,validation_extract,ML00002799_frag_2,ML00002799,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.577946
17482,validation_extract,ML00002799_frag_3,ML00002799,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.578159
17483,validation_extract,ML00002799_frag_4,ML00002799,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.578363
17484,validation_extract,ML00002799_frag_5,ML00002799,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.578599
17485,validation_extract,ML00002799_frag_6,ML00002799,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.578958
17486,validation_extract,ML00002799_frag_7,ML00002799,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.579164
17487,validation_extract,ML00002799_frag_8,ML00002799,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.579398
17488,validation_extract,ML00007712_frag_0,ML00007712,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.626063
17489,validation_extract,ML00007712_frag_1,ML00007712,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.626239
17490,validation_extract,ML00000019_frag_0,ML00000019,CHEMBL2012519,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.650213
17491,validation_extract,ML00000019_frag_1,ML00000019,CHEMBL2012519,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.650383
17492,validation_extract,ML00000019_frag_2,ML00000019,CHEMBL2012519,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.650537
17493,validation_extract,ML00000019_frag_3,ML00000019,CHEMBL2012519,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.650683
17494,validation_extract,ML00008335_frag_0,ML00008335,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.681275
17495,validation_extract,ML00008335_frag_1,ML00008335,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.681451
17496,validation_extract,ML00008335_frag_2,ML00008335,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.681606
17497,validation_extract,ML00006221_frag_0,ML00006221,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.711871
17498,validation_extract,ML00006221_frag_1,ML00006221,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.712125
17499,validation_extract,ML00006221_frag_2,ML00006221,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.712366
17500,validation_extract,ML00006221_frag_3,ML00006221,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.712590
17501,validation_extract,ML00006221_frag_4,ML00006221,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.712813
17502,validation_extract,ML00006221_frag_5,ML00006221,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.713043
17503,validation_extract,ML00006221_frag_6,ML00006221,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:46.713475
17504,validation_extract,ML00006221_frag_7,ML00006221,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.713866
17505,validation_extract,ML00006221_frag_8,ML00006221,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.714097
17506,validation_extract,ML00006221_frag_9,ML00006221,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:46.714459
17507,validation_extract,ML00006221_frag_10,ML00006221,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.714685
17508,validation_extract,ML00000632_frag_0,ML00000632,CHEMBL3828591,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.782928
17509,validation_extract,ML00000632_frag_1,ML00000632,CHEMBL3828591,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.783099
17510,validation_extract,ML00006426_frag_0,ML00006426,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.821909
17511,validation_extract,ML00006426_frag_1,ML00006426,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.822146
17512,validation_extract,ML00006426_frag_2,ML00006426,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.822364
17513,validation_extract,ML00006426_frag_3,ML00006426,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.822576
17514,validation_extract,ML00006426_frag_4,ML00006426,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.822784
17515,validation_extract,ML00006426_frag_5,ML00006426,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.822994
17516,validation_extract,ML00006426_frag_6,ML00006426,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.823212
17517,validation_extract,ML00006426_frag_7,ML00006426,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.823454
17518,validation_extract,ML00006426_frag_8,ML00006426,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:46.823683
17519,validation_extract,ML00006426_frag_9,ML00006426,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.824069
17520,validation_extract,ML00006426_frag_10,ML00006426,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.824292
17521,validation_extract,ML00006426_frag_11,ML00006426,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)/N=C/CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)/N=C/CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:46.824765
17522,validation_extract,ML00006426_frag_12,ML00006426,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.824984
17523,validation_extract,ML00008101_frag_0,ML00008101,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.885264
17524,validation_extract,ML00008101_frag_1,ML00008101,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.885424
17525,validation_extract,ML00008101_frag_2,ML00008101,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.885578
17526,validation_extract,ML00010228_frag_0,ML00010228,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.922998
17527,validation_extract,ML00010228_frag_1,ML00010228,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.923184
17528,validation_extract,ML00010228_frag_2,ML00010228,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.923361
17529,validation_extract,ML00010228_frag_3,ML00010228,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.923527
17530,validation_extract,ML00010228_frag_4,ML00010228,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.923691
17531,validation_extract,ML00010228_frag_5,ML00010228,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.924014
17532,validation_extract,ML00010228_frag_6,ML00010228,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.924186
17533,validation_extract,ML00010228_frag_7,ML00010228,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.924349
17534,validation_extract,ML00010228_frag_8,ML00010228,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.924510
17535,validation_extract,ML00005842_frag_0,ML00005842,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:46.980404
17536,validation_extract,ML00005842_frag_1,ML00005842,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.980687
17537,validation_extract,ML00005842_frag_2,ML00005842,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.980949
17538,validation_extract,ML00005842_frag_3,ML00005842,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.981164
17539,validation_extract,ML00005842_frag_4,ML00005842,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.981384
17540,validation_extract,ML00005842_frag_5,ML00005842,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.981594
17541,validation_extract,ML00005842_frag_6,ML00005842,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:46.981800
17542,validation_extract,ML00005842_frag_7,ML00005842,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:46.982166
17543,validation_extract,ML00005842_frag_8,ML00005842,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.982380
17544,validation_extract,ML00005842_frag_9,ML00005842,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:46.982589
17545,validation_extract,ML00005842_frag_10,ML00005842,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:46.982793
17546,validation_extract,ML00006304_frag_0,ML00006304,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.045677
17547,validation_extract,ML00006304_frag_1,ML00006304,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.045922
17548,validation_extract,ML00006304_frag_2,ML00006304,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.046147
17549,validation_extract,ML00006304_frag_3,ML00006304,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.046370
17550,validation_extract,ML00006304_frag_4,ML00006304,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.046588
17551,validation_extract,ML00006304_frag_5,ML00006304,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.046807
17552,validation_extract,ML00006304_frag_6,ML00006304,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.047023
17553,validation_extract,ML00006304_frag_7,ML00006304,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.047240
17554,validation_extract,ML00006304_frag_8,ML00006304,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:47.047470
17555,validation_extract,ML00006304_frag_9,ML00006304,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.047854
17556,validation_extract,ML00006304_frag_10,ML00006304,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.048078
17557,validation_extract,ML00006304_frag_11,ML00006304,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccc(OC)cc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccc(OC)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:47.048633
17558,validation_extract,ML00006304_frag_12,ML00006304,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.048868
17559,validation_extract,ML00004254_frag_0,ML00004254,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.110017
17560,validation_extract,ML00004254_frag_1,ML00004254,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.110249
17561,validation_extract,ML00004254_frag_2,ML00004254,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.110466
17562,validation_extract,ML00004254_frag_3,ML00004254,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.110667
17563,validation_extract,ML00004254_frag_4,ML00004254,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.110863
17564,validation_extract,ML00004254_frag_5,ML00004254,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.111057
17565,validation_extract,ML00004254_frag_6,ML00004254,,10,[10*]OC(=O)NC/C=C/c1cccnc1,*OC(=O)NC/C=C/c1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:47.111425
17566,validation_extract,ML00004254_frag_7,ML00004254,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.111778
17567,validation_extract,ML00004254_frag_8,ML00004254,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.111983
17568,validation_extract,ML00004254_frag_9,ML00004254,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.112177
17569,validation_extract,ML00004254_frag_10,ML00004254,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.112367
17570,validation_extract,ML00003279_frag_0,ML00003279,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.166941
17571,validation_extract,ML00003279_frag_1,ML00003279,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.167174
17572,validation_extract,ML00003279_frag_2,ML00003279,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.167393
17573,validation_extract,ML00003279_frag_3,ML00003279,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:47.167613
17574,validation_extract,ML00003279_frag_4,ML00003279,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.167814
17575,validation_extract,ML00003279_frag_5,ML00003279,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.168014
17576,validation_extract,ML00003279_frag_6,ML00003279,,10,[10*]OC(=O)NC/C=C/c1cccnc1,*OC(=O)NC/C=C/c1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:47.168384
17577,validation_extract,ML00003279_frag_7,ML00003279,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.168746
17578,validation_extract,ML00003279_frag_8,ML00003279,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.168950
17579,validation_extract,ML00003279_frag_9,ML00003279,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.169151
17580,validation_extract,ML00003279_frag_10,ML00003279,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.169348
17581,validation_extract,ML00003279_frag_11,ML00003279,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:47.169540
17582,validation_extract,ML00003741_frag_0,ML00003741,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.228956
17583,validation_extract,ML00003741_frag_1,ML00003741,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.229191
17584,validation_extract,ML00003741_frag_2,ML00003741,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.229401
17585,validation_extract,ML00003741_frag_3,ML00003741,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.229602
17586,validation_extract,ML00003741_frag_4,ML00003741,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.229801
17587,validation_extract,ML00003741_frag_5,ML00003741,,7,[7*]=NOC/C=C/c1cccnc1,*=NOC/C=C/c1cccnc1,True,1,True,DOUBLE,2026-03-19 06:56:47.230160
17588,validation_extract,ML00003741_frag_6,ML00003741,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.230362
17589,validation_extract,ML00003741_frag_7,ML00003741,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.230567
17590,validation_extract,ML00003741_frag_8,ML00003741,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:47.230771
17591,validation_extract,ML00003741_frag_9,ML00003741,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.231130
17592,validation_extract,ML00003741_frag_10,ML00003741,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.231333
17593,validation_extract,ML00003741_frag_11,ML00003741,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.231531
17594,validation_extract,ML00003741_frag_12,ML00003741,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.231723
17595,validation_extract,ML00001901_frag_0,ML00001901,CHEMBL1301249,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.295990
17596,validation_extract,ML00001901_frag_1,ML00001901,CHEMBL1301249,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.296178
17597,validation_extract,ML00003217_frag_0,ML00003217,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.322851
17598,validation_extract,ML00003217_frag_1,ML00003217,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.323098
17599,validation_extract,ML00003217_frag_2,ML00003217,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.323322
17600,validation_extract,ML00003217_frag_3,ML00003217,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.323534
17601,validation_extract,ML00003217_frag_4,ML00003217,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.323740
17602,validation_extract,ML00003217_frag_5,ML00003217,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.323949
17603,validation_extract,ML00003217_frag_6,ML00003217,,10,[10*]OC(=O)N/C=C/c1ccc(-c2cnccn2)cc1,*OC(=O)N/C=C/c1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:47.324401
17604,validation_extract,ML00003217_frag_7,ML00003217,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.324786
17605,validation_extract,ML00003217_frag_8,ML00003217,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.325006
17606,validation_extract,ML00003217_frag_9,ML00003217,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.325224
17607,validation_extract,ML00003217_frag_10,ML00003217,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.325437
17608,validation_extract,ML00007707_frag_0,ML00007707,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.380232
17609,validation_extract,ML00007707_frag_1,ML00007707,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.380407
17610,validation_extract,ML00007707_frag_2,ML00007707,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.380566
17611,validation_extract,ML00002170_frag_0,ML00002170,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.409349
17612,validation_extract,ML00002170_frag_1,ML00002170,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.409617
17613,validation_extract,ML00002170_frag_2,ML00002170,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.409871
17614,validation_extract,ML00002170_frag_3,ML00002170,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.410081
17615,validation_extract,ML00002170_frag_4,ML00002170,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.410288
17616,validation_extract,ML00002170_frag_5,ML00002170,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.410492
17617,validation_extract,ML00002170_frag_6,ML00002170,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:47.410706
17618,validation_extract,ML00002170_frag_7,ML00002170,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.411065
17619,validation_extract,ML00002170_frag_8,ML00002170,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.411279
17620,validation_extract,ML00002170_frag_9,ML00002170,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.411494
17621,validation_extract,ML00002170_frag_10,ML00002170,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.411696
17622,validation_extract,ML00006899_frag_0,ML00006899,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.465741
17623,validation_extract,ML00006899_frag_1,ML00006899,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.465904
17624,validation_extract,ML00006899_frag_2,ML00006899,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:47.466066
17625,validation_extract,ML00006899_frag_3,ML00006899,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.466222
17626,validation_extract,ML00006899_frag_4,ML00006899,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:47.466391
17627,validation_extract,ML00006899_frag_5,ML00006899,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.466545
17628,validation_extract,ML00006899_frag_6,ML00006899,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:47.466705
17629,validation_extract,ML00006899_frag_7,ML00006899,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.466856
17630,validation_extract,ML00006899_frag_8,ML00006899,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.467004
17631,validation_extract,ML00009630_frag_0,ML00009630,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.517092
17632,validation_extract,ML00009630_frag_1,ML00009630,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.517295
17633,validation_extract,ML00009630_frag_2,ML00009630,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.517492
17634,validation_extract,ML00009630_frag_3,ML00009630,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.517684
17635,validation_extract,ML00009630_frag_4,ML00009630,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.517872
17636,validation_extract,ML00009630_frag_5,ML00009630,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.518074
17637,validation_extract,ML00009630_frag_6,ML00009630,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.518259
17638,validation_extract,ML00009630_frag_7,ML00009630,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.518457
17639,validation_extract,ML00009630_frag_8,ML00009630,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:47.518664
17640,validation_extract,ML00009630_frag_9,ML00009630,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.519023
17641,validation_extract,ML00009630_frag_10,ML00009630,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.519216
17642,validation_extract,ML00009630_frag_11,ML00009630,,13,[13*]OC/C=C/c1cncnc1,*OC/C=C/c1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:47.519569
17643,validation_extract,ML00009630_frag_12,ML00009630,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.519775
17644,validation_extract,ML00005897_frag_0,ML00005897,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.583047
17645,validation_extract,ML00005897_frag_1,ML00005897,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.583301
17646,validation_extract,ML00005897_frag_2,ML00005897,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.583547
17647,validation_extract,ML00005897_frag_3,ML00005897,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.583765
17648,validation_extract,ML00005897_frag_4,ML00005897,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.583980
17649,validation_extract,ML00005897_frag_5,ML00005897,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.584200
17650,validation_extract,ML00005897_frag_6,ML00005897,,10,[10*]OC(=O)NN(C)C/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NN(C)C/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:47.584716
17651,validation_extract,ML00005897_frag_7,ML00005897,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.585097
17652,validation_extract,ML00005897_frag_8,ML00005897,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.585322
17653,validation_extract,ML00005897_frag_9,ML00005897,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.585543
17654,validation_extract,ML00005897_frag_10,ML00005897,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.585754
17655,validation_extract,ML00007722_frag_0,ML00007722,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.640315
17656,validation_extract,ML00007722_frag_1,ML00007722,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.640508
17657,validation_extract,ML00004754_frag_0,ML00004754,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.669677
17658,validation_extract,ML00004754_frag_1,ML00004754,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.669942
17659,validation_extract,ML00004754_frag_2,ML00004754,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.670198
17660,validation_extract,ML00004754_frag_3,ML00004754,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.670432
17661,validation_extract,ML00004754_frag_4,ML00004754,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.670669
17662,validation_extract,ML00004754_frag_5,ML00004754,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.670897
17663,validation_extract,ML00004754_frag_6,ML00004754,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:47.671392
17664,validation_extract,ML00004754_frag_7,ML00004754,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.671783
17665,validation_extract,ML00004754_frag_8,ML00004754,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.672031
17666,validation_extract,ML00004754_frag_9,ML00004754,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:47.672393
17667,validation_extract,ML00004754_frag_10,ML00004754,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.672637
17668,validation_extract,ML00005858_frag_0,ML00005858,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.739508
17669,validation_extract,ML00005858_frag_1,ML00005858,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.739773
17670,validation_extract,ML00005858_frag_2,ML00005858,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.740017
17671,validation_extract,ML00005858_frag_3,ML00005858,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.740242
17672,validation_extract,ML00005858_frag_4,ML00005858,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.740454
17673,validation_extract,ML00005858_frag_5,ML00005858,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.740667
17674,validation_extract,ML00005858_frag_6,ML00005858,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:47.740890
17675,validation_extract,ML00005858_frag_7,ML00005858,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.741273
17676,validation_extract,ML00005858_frag_8,ML00005858,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.741495
17677,validation_extract,ML00005858_frag_9,ML00005858,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1ccc(Cl)cc1,*OC(=O)N1CC(C)(C)C[C@@H]1c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:56:47.741916
17678,validation_extract,ML00005858_frag_10,ML00005858,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.742132
17679,validation_extract,ML00006735_frag_0,ML00006735,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.817876
17680,validation_extract,ML00006735_frag_1,ML00006735,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.818079
17681,validation_extract,ML00010229_frag_0,ML00010229,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:47.843426
17682,validation_extract,ML00010229_frag_1,ML00010229,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.843611
17683,validation_extract,ML00010229_frag_2,ML00010229,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.843787
17684,validation_extract,ML00010229_frag_3,ML00010229,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.843953
17685,validation_extract,ML00010229_frag_4,ML00010229,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.844121
17686,validation_extract,ML00010229_frag_5,ML00010229,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.844445
17687,validation_extract,ML00010229_frag_6,ML00010229,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.844613
17688,validation_extract,ML00010229_frag_7,ML00010229,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.844787
17689,validation_extract,ML00010229_frag_8,ML00010229,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.844947
17690,validation_extract,ML00004180_frag_0,ML00004180,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:56:47.894450
17691,validation_extract,ML00004180_frag_1,ML00004180,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.894673
17692,validation_extract,ML00004180_frag_2,ML00004180,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.894885
17693,validation_extract,ML00004180_frag_3,ML00004180,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.895092
17694,validation_extract,ML00004180_frag_4,ML00004180,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.895284
17695,validation_extract,ML00004180_frag_5,ML00004180,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.895486
17696,validation_extract,ML00004180_frag_6,ML00004180,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.895687
17697,validation_extract,ML00004180_frag_7,ML00004180,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.895883
17698,validation_extract,ML00004180_frag_8,ML00004180,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.896083
17699,validation_extract,ML00004180_frag_9,ML00004180,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.896457
17700,validation_extract,ML00004180_frag_10,ML00004180,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.896674
17701,validation_extract,ML00004180_frag_11,ML00004180,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:47.897031
17702,validation_extract,ML00004180_frag_12,ML00004180,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.897230
17703,validation_extract,ML00009018_frag_0,ML00009018,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.966658
17704,validation_extract,ML00009018_frag_1,ML00009018,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.966864
17705,validation_extract,ML00009018_frag_2,ML00009018,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:47.967053
17706,validation_extract,ML00009018_frag_3,ML00009018,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.967236
17707,validation_extract,ML00009018_frag_4,ML00009018,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:47.967420
17708,validation_extract,ML00009018_frag_5,ML00009018,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.967618
17709,validation_extract,ML00009018_frag_6,ML00009018,,11,[11*]O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:47.967967
17710,validation_extract,ML00009018_frag_7,ML00009018,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.968158
17711,validation_extract,ML00009018_frag_8,ML00009018,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:47.968483
17712,validation_extract,ML00009018_frag_9,ML00009018,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:47.968669
17713,validation_extract,ML00003562_frag_0,ML00003562,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.021240
17714,validation_extract,ML00003562_frag_1,ML00003562,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.021461
17715,validation_extract,ML00003562_frag_2,ML00003562,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.021667
17716,validation_extract,ML00003562_frag_3,ML00003562,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.021859
17717,validation_extract,ML00003562_frag_4,ML00003562,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.022048
17718,validation_extract,ML00003562_frag_5,ML00003562,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.022236
17719,validation_extract,ML00003562_frag_6,ML00003562,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.022435
17720,validation_extract,ML00003562_frag_7,ML00003562,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.022780
17721,validation_extract,ML00003562_frag_8,ML00003562,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.022975
17722,validation_extract,ML00003562_frag_9,ML00003562,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:48.023282
17723,validation_extract,ML00003562_frag_10,ML00003562,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.023475
17724,validation_extract,ML00006411_frag_0,ML00006411,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.079234
17725,validation_extract,ML00006411_frag_1,ML00006411,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.079476
17726,validation_extract,ML00006411_frag_2,ML00006411,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.079700
17727,validation_extract,ML00006411_frag_3,ML00006411,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.079920
17728,validation_extract,ML00006411_frag_4,ML00006411,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.080140
17729,validation_extract,ML00006411_frag_5,ML00006411,,7,[7*]=NOCOc1ccc(OC)cc1,*=NOCOc1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:56:48.080522
17730,validation_extract,ML00006411_frag_6,ML00006411,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.080744
17731,validation_extract,ML00006411_frag_7,ML00006411,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.080971
17732,validation_extract,ML00006411_frag_8,ML00006411,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.081207
17733,validation_extract,ML00006411_frag_9,ML00006411,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.081591
17734,validation_extract,ML00006411_frag_10,ML00006411,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.081818
17735,validation_extract,ML00006411_frag_11,ML00006411,,13,[13*]O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:48.082189
17736,validation_extract,ML00006411_frag_12,ML00006411,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.082414
17737,validation_extract,ML00002469_frag_0,ML00002469,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.145543
17738,validation_extract,ML00002469_frag_1,ML00002469,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.145775
17739,validation_extract,ML00002469_frag_2,ML00002469,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.145993
17740,validation_extract,ML00002469_frag_3,ML00002469,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.146204
17741,validation_extract,ML00002469_frag_4,ML00002469,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.146418
17742,validation_extract,ML00002469_frag_5,ML00002469,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.146655
17743,validation_extract,ML00002469_frag_6,ML00002469,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.147024
17744,validation_extract,ML00002469_frag_7,ML00002469,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.147227
17745,validation_extract,ML00002469_frag_8,ML00002469,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.147459
17746,validation_extract,ML00004315_frag_0,ML00004315,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.195621
17747,validation_extract,ML00004315_frag_1,ML00004315,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.195858
17748,validation_extract,ML00004315_frag_2,ML00004315,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.196087
17749,validation_extract,ML00004315_frag_3,ML00004315,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.196301
17750,validation_extract,ML00004315_frag_4,ML00004315,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.196525
17751,validation_extract,ML00004315_frag_5,ML00004315,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.196755
17752,validation_extract,ML00004315_frag_6,ML00004315,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.197113
17753,validation_extract,ML00004315_frag_7,ML00004315,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.197319
17754,validation_extract,ML00004315_frag_8,ML00004315,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.197551
17755,validation_extract,ML00010254_frag_0,ML00010254,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.244471
17756,validation_extract,ML00010254_frag_1,ML00010254,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.244671
17757,validation_extract,ML00008407_frag_0,ML00008407,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.269305
17758,validation_extract,ML00008407_frag_1,ML00008407,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:48.269546
17759,validation_extract,ML00006064_frag_0,ML00006064,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.297830
17760,validation_extract,ML00006064_frag_1,ML00006064,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.298102
17761,validation_extract,ML00006064_frag_2,ML00006064,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.298345
17762,validation_extract,ML00006064_frag_3,ML00006064,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.298667
17763,validation_extract,ML00006064_frag_4,ML00006064,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.298912
17764,validation_extract,ML00006064_frag_5,ML00006064,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.299159
17765,validation_extract,ML00006064_frag_6,ML00006064,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:48.299624
17766,validation_extract,ML00006064_frag_7,ML00006064,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.300005
17767,validation_extract,ML00006064_frag_8,ML00006064,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.300247
17768,validation_extract,ML00006064_frag_9,ML00006064,,13,[13*]OC(=O)N(CC)CC,*OC(=O)N(CC)CC,True,1,True,SINGLE,2026-03-19 06:56:48.300543
17769,validation_extract,ML00006064_frag_10,ML00006064,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.300773
17770,validation_extract,ML00010761_frag_0,ML00010761,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.356272
17771,validation_extract,ML00010761_frag_1,ML00010761,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.356463
17772,validation_extract,ML00010761_frag_2,ML00010761,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.356639
17773,validation_extract,ML00010761_frag_3,ML00010761,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.356810
17774,validation_extract,ML00010761_frag_4,ML00010761,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.356981
17775,validation_extract,ML00010761_frag_5,ML00010761,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.357150
17776,validation_extract,ML00010761_frag_6,ML00010761,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.357317
17777,validation_extract,ML00010761_frag_7,ML00010761,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.357482
17778,validation_extract,ML00010761_frag_8,ML00010761,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.357659
17779,validation_extract,ML00010761_frag_9,ML00010761,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:48.357981
17780,validation_extract,ML00010761_frag_10,ML00010761,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.358172
17781,validation_extract,ML00010761_frag_11,ML00010761,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.358342
17782,validation_extract,ML00010761_frag_12,ML00010761,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.358515
17783,validation_extract,ML00000920_frag_0,ML00000920,CHEMBL405286,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.421184
17784,validation_extract,ML00000920_frag_1,ML00000920,CHEMBL405286,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.421472
17785,validation_extract,ML00000920_frag_2,ML00000920,CHEMBL405286,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.421744
17786,validation_extract,ML00000920_frag_3,ML00000920,CHEMBL405286,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.422017
17787,validation_extract,ML00000920_frag_4,ML00000920,CHEMBL405286,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.422296
17788,validation_extract,ML00000920_frag_5,ML00000920,CHEMBL405286,7,[7*]NC(=O)OCc1ccccc1,*NC(=O)OCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:48.422721
17789,validation_extract,ML00000920_frag_6,ML00000920,CHEMBL405286,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.422996
17790,validation_extract,ML00000920_frag_7,ML00000920,CHEMBL405286,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.423266
17791,validation_extract,ML00000920_frag_8,ML00000920,CHEMBL405286,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.423529
17792,validation_extract,ML00000920_frag_9,ML00000920,CHEMBL405286,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.423965
17793,validation_extract,ML00000920_frag_10,ML00000920,CHEMBL405286,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.424246
17794,validation_extract,ML00000920_frag_11,ML00000920,CHEMBL405286,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCC2=CC3=Cc4c(C)cc(C)n4[B-](F)(F)[N+]3=C2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCC2=CC3=Cc4c(C)cc(C)n4[B-](F)(F)[N+]3=C2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:48.425392
17795,validation_extract,ML00000920_frag_12,ML00000920,CHEMBL405286,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.425805
17796,validation_extract,ML00000376_frag_0,ML00000376,CHEMBL1668412,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.487622
17797,validation_extract,ML00000376_frag_1,ML00000376,CHEMBL1668412,5,[5*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:48.487786
17798,validation_extract,ML00000376_frag_2,ML00000376,CHEMBL1668412,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.487942
17799,validation_extract,ML00006956_frag_0,ML00006956,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.516005
17800,validation_extract,ML00006956_frag_1,ML00006956,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.516173
17801,validation_extract,ML00006956_frag_2,ML00006956,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.516323
17802,validation_extract,ML00006956_frag_3,ML00006956,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.516482
17803,validation_extract,ML00006956_frag_4,ML00006956,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.516632
17804,validation_extract,ML00006956_frag_5,ML00006956,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.516777
17805,validation_extract,ML00006956_frag_6,ML00006956,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.516919
17806,validation_extract,ML00006956_frag_7,ML00006956,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.517059
17807,validation_extract,ML00006956_frag_8,ML00006956,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.517199
17808,validation_extract,ML00006956_frag_9,ML00006956,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.517339
17809,validation_extract,ML00002821_frag_0,ML00002821,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.567399
17810,validation_extract,ML00002821_frag_1,ML00002821,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.567692
17811,validation_extract,ML00002821_frag_2,ML00002821,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.567897
17812,validation_extract,ML00002821_frag_3,ML00002821,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.568089
17813,validation_extract,ML00002821_frag_4,ML00002821,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.568281
17814,validation_extract,ML00002821_frag_5,ML00002821,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.568496
17815,validation_extract,ML00002821_frag_6,ML00002821,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.568870
17816,validation_extract,ML00002821_frag_7,ML00002821,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.569066
17817,validation_extract,ML00002821_frag_8,ML00002821,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.569257
17818,validation_extract,ML00002821_frag_9,ML00002821,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.569459
17819,validation_extract,ML00004311_frag_0,ML00004311,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.622673
17820,validation_extract,ML00004311_frag_1,ML00004311,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.622888
17821,validation_extract,ML00004311_frag_2,ML00004311,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.623087
17822,validation_extract,ML00004311_frag_3,ML00004311,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.623283
17823,validation_extract,ML00004311_frag_4,ML00004311,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.623476
17824,validation_extract,ML00004311_frag_5,ML00004311,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.623669
17825,validation_extract,ML00004311_frag_6,ML00004311,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.623863
17826,validation_extract,ML00004311_frag_7,ML00004311,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.624053
17827,validation_extract,ML00004311_frag_8,ML00004311,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.624266
17828,validation_extract,ML00004311_frag_9,ML00004311,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.624655
17829,validation_extract,ML00004311_frag_10,ML00004311,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.624876
17830,validation_extract,ML00004311_frag_11,ML00004311,,13,[13*]OC(=O)Cc1ccccc1[N+](=O)[O-],*OC(=O)Cc1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:56:48.625224
17831,validation_extract,ML00004311_frag_12,ML00004311,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.625424
17832,validation_extract,ML00006273_frag_0,ML00006273,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.688506
17833,validation_extract,ML00006273_frag_1,ML00006273,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.688769
17834,validation_extract,ML00006273_frag_2,ML00006273,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.689004
17835,validation_extract,ML00006273_frag_3,ML00006273,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.689241
17836,validation_extract,ML00006273_frag_4,ML00006273,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.689468
17837,validation_extract,ML00006273_frag_5,ML00006273,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.689703
17838,validation_extract,ML00006273_frag_6,ML00006273,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.689936
17839,validation_extract,ML00006273_frag_7,ML00006273,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.690168
17840,validation_extract,ML00006273_frag_8,ML00006273,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.690412
17841,validation_extract,ML00006273_frag_9,ML00006273,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.690821
17842,validation_extract,ML00006273_frag_10,ML00006273,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.691068
17843,validation_extract,ML00006273_frag_11,ML00006273,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(CC)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(CC)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:48.691695
17844,validation_extract,ML00006273_frag_12,ML00006273,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.691941
17845,validation_extract,ML00007902_frag_0,ML00007902,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.751787
17846,validation_extract,ML00007902_frag_1,ML00007902,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.751946
17847,validation_extract,ML00008503_frag_0,ML00008503,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.776948
17848,validation_extract,ML00008503_frag_1,ML00008503,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.777133
17849,validation_extract,ML00008503_frag_2,ML00008503,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.777292
17850,validation_extract,ML00008503_frag_3,ML00008503,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.777448
17851,validation_extract,ML00004422_frag_0,ML00004422,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.811783
17852,validation_extract,ML00004422_frag_1,ML00004422,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.812058
17853,validation_extract,ML00004422_frag_2,ML00004422,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.812331
17854,validation_extract,ML00004422_frag_3,ML00004422,,7,[7*]=NOC/C=C/c1ccnc2ccccc12,*=NOC/C=C/c1ccnc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:56:48.812801
17855,validation_extract,ML00004422_frag_4,ML00004422,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.813047
17856,validation_extract,ML00004422_frag_5,ML00004422,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.813280
17857,validation_extract,ML00004422_frag_6,ML00004422,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:48.813525
17858,validation_extract,ML00004422_frag_7,ML00004422,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.813918
17859,validation_extract,ML00004422_frag_8,ML00004422,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.814163
17860,validation_extract,ML00004422_frag_9,ML00004422,,13,[13*]OC/C=C/c1ccnc2ccccc12,*OC/C=C/c1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:48.814572
17861,validation_extract,ML00004422_frag_10,ML00004422,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.814808
17862,validation_extract,ML00006289_frag_0,ML00006289,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.871598
17863,validation_extract,ML00006289_frag_1,ML00006289,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.871849
17864,validation_extract,ML00006289_frag_2,ML00006289,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.872076
17865,validation_extract,ML00006289_frag_3,ML00006289,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.872297
17866,validation_extract,ML00006289_frag_4,ML00006289,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.872514
17867,validation_extract,ML00006289_frag_5,ML00006289,,7,[7*]=NOCCCCc1ccccc1,*=NOCCCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:48.872892
17868,validation_extract,ML00006289_frag_6,ML00006289,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.873117
17869,validation_extract,ML00006289_frag_7,ML00006289,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.873334
17870,validation_extract,ML00006289_frag_8,ML00006289,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:48.873571
17871,validation_extract,ML00006289_frag_9,ML00006289,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.874069
17872,validation_extract,ML00006289_frag_10,ML00006289,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.874323
17873,validation_extract,ML00006289_frag_11,ML00006289,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:48.874744
17874,validation_extract,ML00006289_frag_12,ML00006289,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.874968
17875,validation_extract,ML00004316_frag_0,ML00004316,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:48.938112
17876,validation_extract,ML00004316_frag_1,ML00004316,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.938357
17877,validation_extract,ML00004316_frag_2,ML00004316,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.938587
17878,validation_extract,ML00004316_frag_3,ML00004316,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.938801
17879,validation_extract,ML00004316_frag_4,ML00004316,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.939009
17880,validation_extract,ML00004316_frag_5,ML00004316,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.939244
17881,validation_extract,ML00004316_frag_6,ML00004316,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:48.939623
17882,validation_extract,ML00004316_frag_7,ML00004316,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.939836
17883,validation_extract,ML00004316_frag_8,ML00004316,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.940073
17884,validation_extract,ML00010242_frag_0,ML00010242,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:48.988211
17885,validation_extract,ML00010242_frag_1,ML00010242,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:48.988398
17886,validation_extract,ML00001817_frag_0,ML00001817,CHEMBL3828245,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.018722
17887,validation_extract,ML00001817_frag_1,ML00001817,CHEMBL3828245,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.018887
17888,validation_extract,ML00001714_frag_0,ML00001714,CHEMBL1096417,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.051280
17889,validation_extract,ML00001714_frag_1,ML00001714,CHEMBL1096417,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.051452
17890,validation_extract,ML00001714_frag_2,ML00001714,CHEMBL1096417,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.051620
17891,validation_extract,ML00001714_frag_3,ML00001714,CHEMBL1096417,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.051772
17892,validation_extract,ML00001714_frag_4,ML00001714,CHEMBL1096417,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.051923
17893,validation_extract,ML00009427_frag_0,ML00009427,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.087606
17894,validation_extract,ML00009427_frag_1,ML00009427,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.087824
17895,validation_extract,ML00009427_frag_2,ML00009427,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.088031
17896,validation_extract,ML00009427_frag_3,ML00009427,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.088222
17897,validation_extract,ML00009427_frag_4,ML00009427,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.088409
17898,validation_extract,ML00009427_frag_5,ML00009427,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.088594
17899,validation_extract,ML00009427_frag_6,ML00009427,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.088774
17900,validation_extract,ML00009427_frag_7,ML00009427,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.089117
17901,validation_extract,ML00009427_frag_8,ML00009427,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.089309
17902,validation_extract,ML00009427_frag_9,ML00009427,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:49.089614
17903,validation_extract,ML00009427_frag_10,ML00009427,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.089806
17904,validation_extract,ML00007911_frag_0,ML00007911,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.142921
17905,validation_extract,ML00007911_frag_1,ML00007911,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.143093
17906,validation_extract,ML00007911_frag_2,ML00007911,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.143250
17907,validation_extract,ML00007911_frag_3,ML00007911,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.143405
17908,validation_extract,ML00005679_frag_0,ML00005679,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.174656
17909,validation_extract,ML00005679_frag_1,ML00005679,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.174894
17910,validation_extract,ML00005679_frag_2,ML00005679,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.175192
17911,validation_extract,ML00005679_frag_3,ML00005679,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.175406
17912,validation_extract,ML00005679_frag_4,ML00005679,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.175615
17913,validation_extract,ML00005679_frag_5,ML00005679,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.175835
17914,validation_extract,ML00005679_frag_6,ML00005679,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.176058
17915,validation_extract,ML00005679_frag_7,ML00005679,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCCC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCCC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.176463
17916,validation_extract,ML00005679_frag_8,ML00005679,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.176680
17917,validation_extract,ML00005679_frag_9,ML00005679,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.176890
17918,validation_extract,ML00005679_frag_10,ML00005679,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.177095
17919,validation_extract,ML00003735_frag_0,ML00003735,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.231420
17920,validation_extract,ML00003735_frag_1,ML00003735,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.231644
17921,validation_extract,ML00003735_frag_2,ML00003735,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.231858
17922,validation_extract,ML00003735_frag_3,ML00003735,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:49.232072
17923,validation_extract,ML00003735_frag_4,ML00003735,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.232271
17924,validation_extract,ML00003735_frag_5,ML00003735,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.232463
17925,validation_extract,ML00003735_frag_6,ML00003735,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.232663
17926,validation_extract,ML00003735_frag_7,ML00003735,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.233014
17927,validation_extract,ML00003735_frag_8,ML00003735,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.233208
17928,validation_extract,ML00003735_frag_9,ML00003735,,13,[13*]OC/C=C/c1cncnc1,*OC/C=C/c1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:49.233535
17929,validation_extract,ML00003735_frag_10,ML00003735,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.233735
17930,validation_extract,ML00006557_frag_0,ML00006557,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.296948
17931,validation_extract,ML00006557_frag_1,ML00006557,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.297197
17932,validation_extract,ML00006557_frag_2,ML00006557,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.297418
17933,validation_extract,ML00006557_frag_3,ML00006557,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.297639
17934,validation_extract,ML00006557_frag_4,ML00006557,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.297865
17935,validation_extract,ML00006557_frag_5,ML00006557,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:49.298247
17936,validation_extract,ML00006557_frag_6,ML00006557,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.298469
17937,validation_extract,ML00006557_frag_7,ML00006557,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.298687
17938,validation_extract,ML00006557_frag_8,ML00006557,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.298917
17939,validation_extract,ML00006557_frag_9,ML00006557,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.299297
17940,validation_extract,ML00006557_frag_10,ML00006557,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.299516
17941,validation_extract,ML00006557_frag_11,ML00006557,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:49.299876
17942,validation_extract,ML00006557_frag_12,ML00006557,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.300095
17943,validation_extract,ML00007802_frag_0,ML00007802,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.361533
17944,validation_extract,ML00007802_frag_1,ML00007802,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.361698
17945,validation_extract,ML00007802_frag_2,ML00007802,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.361853
17946,validation_extract,ML00007802_frag_3,ML00007802,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.361995
17947,validation_extract,ML00007802_frag_4,ML00007802,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.362137
17948,validation_extract,ML00007802_frag_5,ML00007802,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.362277
17949,validation_extract,ML00008693_frag_0,ML00008693,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:56:49.398071
17950,validation_extract,ML00008693_frag_1,ML00008693,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.398237
17951,validation_extract,ML00008693_frag_2,ML00008693,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.398385
17952,validation_extract,ML00008693_frag_3,ML00008693,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.398527
17953,validation_extract,ML00004339_frag_0,ML00004339,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.431464
17954,validation_extract,ML00004339_frag_1,ML00004339,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.431686
17955,validation_extract,ML00004339_frag_2,ML00004339,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.431890
17956,validation_extract,ML00004339_frag_3,ML00004339,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.432086
17957,validation_extract,ML00004339_frag_4,ML00004339,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.432282
17958,validation_extract,ML00004339_frag_5,ML00004339,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.432480
17959,validation_extract,ML00004339_frag_6,ML00004339,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.432671
17960,validation_extract,ML00004339_frag_7,ML00004339,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.432865
17961,validation_extract,ML00004339_frag_8,ML00004339,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.433068
17962,validation_extract,ML00004339_frag_9,ML00004339,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.433456
17963,validation_extract,ML00004339_frag_10,ML00004339,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.433658
17964,validation_extract,ML00004339_frag_11,ML00004339,,13,[13*]OC(=O)Cc1ccc(F)cc1,*OC(=O)Cc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:56:49.433987
17965,validation_extract,ML00004339_frag_12,ML00004339,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.434187
17966,validation_extract,ML00001691_frag_0,ML00001691,CHEMBL1095162,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.500377
17967,validation_extract,ML00001691_frag_1,ML00001691,CHEMBL1095162,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.500658
17968,validation_extract,ML00001691_frag_2,ML00001691,CHEMBL1095162,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.500855
17969,validation_extract,ML00001691_frag_3,ML00001691,CHEMBL1095162,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.501015
17970,validation_extract,ML00001691_frag_4,ML00001691,CHEMBL1095162,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.501192
17971,validation_extract,ML00005729_frag_0,ML00005729,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.542292
17972,validation_extract,ML00005729_frag_1,ML00005729,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.542615
17973,validation_extract,ML00005729_frag_2,ML00005729,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.542867
17974,validation_extract,ML00005729_frag_3,ML00005729,,7,[7*]=NOCC#Cc1ccc(N)nc1,*=NOCC#Cc1ccc(N)nc1,True,1,True,DOUBLE,2026-03-19 06:56:49.543341
17975,validation_extract,ML00005729_frag_4,ML00005729,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.543625
17976,validation_extract,ML00005729_frag_5,ML00005729,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.543869
17977,validation_extract,ML00005729_frag_6,ML00005729,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.544103
17978,validation_extract,ML00005729_frag_7,ML00005729,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.544562
17979,validation_extract,ML00005729_frag_8,ML00005729,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.544833
17980,validation_extract,ML00005729_frag_9,ML00005729,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:49.545213
17981,validation_extract,ML00005729_frag_10,ML00005729,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.545477
17982,validation_extract,ML00008382_frag_0,ML00008382,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.601295
17983,validation_extract,ML00008382_frag_1,ML00008382,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.601465
17984,validation_extract,ML00008382_frag_2,ML00008382,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.601628
17985,validation_extract,ML00006983_frag_0,ML00006983,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.629566
17986,validation_extract,ML00006983_frag_1,ML00006983,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.629759
17987,validation_extract,ML00006983_frag_2,ML00006983,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.629921
17988,validation_extract,ML00006983_frag_3,ML00006983,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.630079
17989,validation_extract,ML00006983_frag_4,ML00006983,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.630235
17990,validation_extract,ML00005862_frag_0,ML00005862,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.665245
17991,validation_extract,ML00005862_frag_1,ML00005862,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.665559
17992,validation_extract,ML00005862_frag_2,ML00005862,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.665779
17993,validation_extract,ML00005862_frag_3,ML00005862,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.665987
17994,validation_extract,ML00005862_frag_4,ML00005862,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.666195
17995,validation_extract,ML00005862_frag_5,ML00005862,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.666412
17996,validation_extract,ML00005862_frag_6,ML00005862,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.666776
17997,validation_extract,ML00005862_frag_7,ML00005862,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.666988
17998,validation_extract,ML00005862_frag_8,ML00005862,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.667195
17999,validation_extract,ML00005862_frag_9,ML00005862,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.667395
18000,validation_extract,ML00006555_frag_0,ML00006555,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.719224
18001,validation_extract,ML00006555_frag_1,ML00006555,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.719467
18002,validation_extract,ML00006555_frag_2,ML00006555,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.719692
18003,validation_extract,ML00006555_frag_3,ML00006555,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.719912
18004,validation_extract,ML00006555_frag_4,ML00006555,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.720129
18005,validation_extract,ML00006555_frag_5,ML00006555,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.720347
18006,validation_extract,ML00006555_frag_6,ML00006555,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.720571
18007,validation_extract,ML00006555_frag_7,ML00006555,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.720784
18008,validation_extract,ML00006555_frag_8,ML00006555,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.720995
18009,validation_extract,ML00006555_frag_9,ML00006555,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCCNCc2ccccc2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCCNCc2ccccc2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.721526
18010,validation_extract,ML00006555_frag_10,ML00006555,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.721756
18011,validation_extract,ML00006555_frag_11,ML00006555,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:49.722120
18012,validation_extract,ML00006555_frag_12,ML00006555,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.722341
18013,validation_extract,ML00001490_frag_0,ML00001490,CHEMBL3650150,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.783344
18014,validation_extract,ML00001490_frag_1,ML00001490,CHEMBL3650150,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.783659
18015,validation_extract,ML00001490_frag_2,ML00001490,CHEMBL3650150,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.783959
18016,validation_extract,ML00001490_frag_3,ML00001490,CHEMBL3650150,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.784203
18017,validation_extract,ML00001490_frag_4,ML00001490,CHEMBL3650150,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.784442
18018,validation_extract,ML00001490_frag_5,ML00001490,CHEMBL3650150,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.784678
18019,validation_extract,ML00001490_frag_6,ML00001490,CHEMBL3650150,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.784925
18020,validation_extract,ML00001490_frag_7,ML00001490,CHEMBL3650150,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.785413
18021,validation_extract,ML00001490_frag_8,ML00001490,CHEMBL3650150,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.785663
18022,validation_extract,ML00001490_frag_9,ML00001490,CHEMBL3650150,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.785907
18023,validation_extract,ML00001490_frag_10,ML00001490,CHEMBL3650150,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.786141
18024,validation_extract,ML00009145_frag_0,ML00009145,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.839854
18025,validation_extract,ML00009145_frag_1,ML00009145,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.840083
18026,validation_extract,ML00006907_frag_0,ML00006907,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.865855
18027,validation_extract,ML00006907_frag_1,ML00006907,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.866020
18028,validation_extract,ML00006907_frag_2,ML00006907,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:49.866178
18029,validation_extract,ML00006907_frag_3,ML00006907,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.866329
18030,validation_extract,ML00006907_frag_4,ML00006907,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.866473
18031,validation_extract,ML00006907_frag_5,ML00006907,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:49.866622
18032,validation_extract,ML00006907_frag_6,ML00006907,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:49.866785
18033,validation_extract,ML00006907_frag_7,ML00006907,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.866932
18034,validation_extract,ML00006907_frag_8,ML00006907,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.867074
18035,validation_extract,ML00002763_frag_0,ML00002763,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.919814
18036,validation_extract,ML00002763_frag_1,ML00002763,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:49.920052
18037,validation_extract,ML00002763_frag_2,ML00002763,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.920359
18038,validation_extract,ML00002763_frag_3,ML00002763,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.920571
18039,validation_extract,ML00002763_frag_4,ML00002763,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.920802
18040,validation_extract,ML00002763_frag_5,ML00002763,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.921016
18041,validation_extract,ML00002763_frag_6,ML00002763,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:49.921457
18042,validation_extract,ML00002763_frag_7,ML00002763,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.921982
18043,validation_extract,ML00002763_frag_8,ML00002763,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.922442
18044,validation_extract,ML00002763_frag_9,ML00002763,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.922706
18045,validation_extract,ML00002763_frag_10,ML00002763,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.922938
18046,validation_extract,ML00003169_frag_0,ML00003169,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:49.982980
18047,validation_extract,ML00003169_frag_1,ML00003169,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.983443
18048,validation_extract,ML00003169_frag_2,ML00003169,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.983730
18049,validation_extract,ML00003169_frag_3,ML00003169,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.983968
18050,validation_extract,ML00003169_frag_4,ML00003169,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.984194
18051,validation_extract,ML00003169_frag_5,ML00003169,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.984417
18052,validation_extract,ML00003169_frag_6,ML00003169,,10,[10*]OC(=O)NN(C)Cc1ccc(-c2ncccn2)cc1,*OC(=O)NN(C)Cc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:49.984923
18053,validation_extract,ML00003169_frag_7,ML00003169,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:49.985470
18054,validation_extract,ML00003169_frag_8,ML00003169,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.985958
18055,validation_extract,ML00003169_frag_9,ML00003169,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:49.986225
18056,validation_extract,ML00003169_frag_10,ML00003169,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:49.986469
18057,validation_extract,ML00006840_frag_0,ML00006840,,3,[3*][C@H](O)[C@H](C)/C=C/CCC,*[C@H](O)[C@H](C)/C=C/CCC,True,1,True,SINGLE,2026-03-19 06:56:50.057965
18058,validation_extract,ML00006840_frag_1,ML00006840,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.058180
18059,validation_extract,ML00006840_frag_2,ML00006840,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.058455
18060,validation_extract,ML00006840_frag_3,ML00006840,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:50.058663
18061,validation_extract,ML00006840_frag_4,ML00006840,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.058829
18062,validation_extract,ML00000936_frag_0,ML00000936,CHEMBL12666,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.101262
18063,validation_extract,ML00000936_frag_1,ML00000936,CHEMBL12666,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.101542
18064,validation_extract,ML00000936_frag_2,ML00000936,CHEMBL12666,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.101802
18065,validation_extract,ML00000936_frag_3,ML00000936,CHEMBL12666,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.102032
18066,validation_extract,ML00000936_frag_4,ML00000936,CHEMBL12666,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.102330
18067,validation_extract,ML00000936_frag_5,ML00000936,CHEMBL12666,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.102611
18068,validation_extract,ML00000936_frag_6,ML00000936,CHEMBL12666,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:50.102864
18069,validation_extract,ML00000936_frag_7,ML00000936,CHEMBL12666,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.103435
18070,validation_extract,ML00000936_frag_8,ML00000936,CHEMBL12666,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.103714
18071,validation_extract,ML00000936_frag_9,ML00000936,CHEMBL12666,13,[13*]OC(=O)N1CCCC1,*OC(=O)N1CCCC1,True,1,True,SINGLE,2026-03-19 06:56:50.104052
18072,validation_extract,ML00000936_frag_10,ML00000936,CHEMBL12666,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.104437
18073,validation_extract,ML00006469_frag_0,ML00006469,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.169482
18074,validation_extract,ML00006469_frag_1,ML00006469,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.169768
18075,validation_extract,ML00006469_frag_2,ML00006469,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.169985
18076,validation_extract,ML00006469_frag_3,ML00006469,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.170209
18077,validation_extract,ML00006469_frag_4,ML00006469,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.170507
18078,validation_extract,ML00006469_frag_5,ML00006469,,7,[7*]=NOCCCCCCCCCC,*=NOCCCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:56:50.170869
18079,validation_extract,ML00006469_frag_6,ML00006469,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.171101
18080,validation_extract,ML00006469_frag_7,ML00006469,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.171333
18081,validation_extract,ML00006469_frag_8,ML00006469,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.171551
18082,validation_extract,ML00006469_frag_9,ML00006469,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.171956
18083,validation_extract,ML00006469_frag_10,ML00006469,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.172411
18084,validation_extract,ML00006469_frag_11,ML00006469,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:50.173008
18085,validation_extract,ML00006469_frag_12,ML00006469,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.173423
18086,validation_extract,ML00006200_frag_0,ML00006200,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.246070
18087,validation_extract,ML00006200_frag_1,ML00006200,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.246388
18088,validation_extract,ML00006200_frag_2,ML00006200,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.246665
18089,validation_extract,ML00006200_frag_3,ML00006200,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.246901
18090,validation_extract,ML00006200_frag_4,ML00006200,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.247121
18091,validation_extract,ML00006200_frag_5,ML00006200,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:50.247479
18092,validation_extract,ML00006200_frag_6,ML00006200,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.247714
18093,validation_extract,ML00006200_frag_7,ML00006200,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.247938
18094,validation_extract,ML00006200_frag_8,ML00006200,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.248171
18095,validation_extract,ML00006200_frag_9,ML00006200,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN,True,1,True,SINGLE,2026-03-19 06:56:50.248708
18096,validation_extract,ML00006200_frag_10,ML00006200,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.248982
18097,validation_extract,ML00006200_frag_11,ML00006200,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:50.249454
18098,validation_extract,ML00006200_frag_12,ML00006200,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.249694
18099,validation_extract,ML00005531_frag_0,ML00005531,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.319785
18100,validation_extract,ML00005531_frag_1,ML00005531,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.320017
18101,validation_extract,ML00005531_frag_2,ML00005531,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.320271
18102,validation_extract,ML00005531_frag_3,ML00005531,,5,[5*]OC(=O)CCCCCCC,*OC(=O)CCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:50.320632
18103,validation_extract,ML00005531_frag_4,ML00005531,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.320875
18104,validation_extract,ML00005531_frag_5,ML00005531,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.321103
18105,validation_extract,ML00005531_frag_6,ML00005531,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.321458
18106,validation_extract,ML00005531_frag_7,ML00005531,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.321786
18107,validation_extract,ML00005531_frag_8,ML00005531,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.322051
18108,validation_extract,ML00005531_frag_9,ML00005531,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.322605
18109,validation_extract,ML00005531_frag_10,ML00005531,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.322880
18110,validation_extract,ML00005531_frag_11,ML00005531,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:50.323316
18111,validation_extract,ML00005531_frag_12,ML00005531,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.323555
18112,validation_extract,ML00001688_frag_0,ML00001688,CHEMBL557444,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.392532
18113,validation_extract,ML00001688_frag_1,ML00001688,CHEMBL557444,7,[7*]Sc1ccccc1,*Sc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:50.392906
18114,validation_extract,ML00001688_frag_2,ML00001688,CHEMBL557444,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.393403
18115,validation_extract,ML00002595_frag_0,ML00002595,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.426972
18116,validation_extract,ML00002595_frag_1,ML00002595,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.427280
18117,validation_extract,ML00002595_frag_2,ML00002595,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.427560
18118,validation_extract,ML00002595_frag_3,ML00002595,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.427795
18119,validation_extract,ML00002595_frag_4,ML00002595,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.428016
18120,validation_extract,ML00002595_frag_5,ML00002595,,7,[7*]NCCCCN,*NCCCCN,True,1,True,SINGLE,2026-03-19 06:56:50.428342
18121,validation_extract,ML00002595_frag_6,ML00002595,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.428565
18122,validation_extract,ML00002595_frag_7,ML00002595,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.428780
18123,validation_extract,ML00002595_frag_8,ML00002595,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.428998
18124,validation_extract,ML00002595_frag_9,ML00002595,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:50.429437
18125,validation_extract,ML00002595_frag_10,ML00002595,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.429682
18126,validation_extract,ML00002595_frag_11,ML00002595,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:50.430083
18127,validation_extract,ML00002595_frag_12,ML00002595,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.430354
18128,validation_extract,ML00007398_frag_0,ML00007398,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.499301
18129,validation_extract,ML00007398_frag_1,ML00007398,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.499486
18130,validation_extract,ML00010448_frag_0,ML00010448,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.527266
18131,validation_extract,ML00010448_frag_1,ML00010448,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.527570
18132,validation_extract,ML00002362_frag_0,ML00002362,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.556677
18133,validation_extract,ML00002362_frag_1,ML00002362,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.556935
18134,validation_extract,ML00002362_frag_2,ML00002362,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.557168
18135,validation_extract,ML00002362_frag_3,ML00002362,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccccc1Cl,*OC(=O)NCCNC(=O)/C=C/c1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:56:50.557695
18136,validation_extract,ML00002362_frag_4,ML00002362,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.557940
18137,validation_extract,ML00002362_frag_5,ML00002362,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.558140
18138,validation_extract,ML00002362_frag_6,ML00002362,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.558337
18139,validation_extract,ML00002362_frag_7,ML00002362,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.558550
18140,validation_extract,ML00002362_frag_8,ML00002362,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:50.558782
18141,validation_extract,ML00002362_frag_9,ML00002362,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.559227
18142,validation_extract,ML00002362_frag_10,ML00002362,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.559501
18143,validation_extract,ML00002362_frag_11,ML00002362,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.559723
18144,validation_extract,ML00002362_frag_12,ML00002362,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.560186
18145,validation_extract,ML00000771_frag_0,ML00000771,CHEMBL334627,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.629890
18146,validation_extract,ML00000771_frag_1,ML00000771,CHEMBL334627,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.630167
18147,validation_extract,ML00000771_frag_2,ML00000771,CHEMBL334627,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.630496
18148,validation_extract,ML00000771_frag_3,ML00000771,CHEMBL334627,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.630736
18149,validation_extract,ML00000771_frag_4,ML00000771,CHEMBL334627,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.630960
18150,validation_extract,ML00000771_frag_5,ML00000771,CHEMBL334627,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.631173
18151,validation_extract,ML00000771_frag_6,ML00000771,CHEMBL334627,10,[10*]OC/C=C/c1cnc2cccnc2c1,*OC/C=C/c1cnc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:56:50.631636
18152,validation_extract,ML00000771_frag_7,ML00000771,CHEMBL334627,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.632007
18153,validation_extract,ML00000771_frag_8,ML00000771,CHEMBL334627,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.632228
18154,validation_extract,ML00000771_frag_9,ML00000771,CHEMBL334627,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.632517
18155,validation_extract,ML00000771_frag_10,ML00000771,CHEMBL334627,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.632756
18156,validation_extract,ML00002249_frag_0,ML00002249,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.693758
18157,validation_extract,ML00002249_frag_1,ML00002249,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.694002
18158,validation_extract,ML00002249_frag_2,ML00002249,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.694239
18159,validation_extract,ML00002249_frag_3,ML00002249,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.694466
18160,validation_extract,ML00002249_frag_4,ML00002249,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.694681
18161,validation_extract,ML00002249_frag_5,ML00002249,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.694898
18162,validation_extract,ML00002249_frag_6,ML00002249,,10,[10*]OC(=O)NC/C=C/c1cnc2ccccc2c1,*OC(=O)NC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:50.695433
18163,validation_extract,ML00002249_frag_7,ML00002249,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.695860
18164,validation_extract,ML00002249_frag_8,ML00002249,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.696103
18165,validation_extract,ML00002249_frag_9,ML00002249,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.696339
18166,validation_extract,ML00002249_frag_10,ML00002249,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.696562
18167,validation_extract,ML00001308_frag_0,ML00001308,CHEMBL264900,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.757029
18168,validation_extract,ML00001308_frag_1,ML00001308,CHEMBL264900,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.757272
18169,validation_extract,ML00001308_frag_2,ML00001308,CHEMBL264900,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.757584
18170,validation_extract,ML00001308_frag_3,ML00001308,CHEMBL264900,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.757793
18171,validation_extract,ML00001308_frag_4,ML00001308,CHEMBL264900,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.758012
18172,validation_extract,ML00001308_frag_5,ML00001308,CHEMBL264900,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.758212
18173,validation_extract,ML00001308_frag_6,ML00001308,CHEMBL264900,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.758413
18174,validation_extract,ML00001308_frag_7,ML00001308,CHEMBL264900,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.758625
18175,validation_extract,ML00001308_frag_8,ML00001308,CHEMBL264900,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:50.758842
18176,validation_extract,ML00001308_frag_9,ML00001308,CHEMBL264900,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.759226
18177,validation_extract,ML00001308_frag_10,ML00001308,CHEMBL264900,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.759443
18178,validation_extract,ML00001308_frag_11,ML00001308,CHEMBL264900,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:50.759866
18179,validation_extract,ML00001308_frag_12,ML00001308,CHEMBL264900,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.760171
18180,validation_extract,ML00002820_frag_0,ML00002820,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.829624
18181,validation_extract,ML00002820_frag_1,ML00002820,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.830023
18182,validation_extract,ML00002820_frag_2,ML00002820,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.830421
18183,validation_extract,ML00002820_frag_3,ML00002820,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.830667
18184,validation_extract,ML00002820_frag_4,ML00002820,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.830891
18185,validation_extract,ML00002820_frag_5,ML00002820,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.831118
18186,validation_extract,ML00002820_frag_6,ML00002820,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:50.831504
18187,validation_extract,ML00002820_frag_7,ML00002820,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.831963
18188,validation_extract,ML00002820_frag_8,ML00002820,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.832406
18189,validation_extract,ML00002820_frag_9,ML00002820,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.832696
18190,validation_extract,ML00002820_frag_10,ML00002820,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.832929
18191,validation_extract,ML00008348_frag_0,ML00008348,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.893450
18192,validation_extract,ML00008348_frag_1,ML00008348,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.893634
18193,validation_extract,ML00008778_frag_0,ML00008778,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.919841
18194,validation_extract,ML00008778_frag_1,ML00008778,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.920019
18195,validation_extract,ML00008778_frag_2,ML00008778,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.920172
18196,validation_extract,ML00008778_frag_3,ML00008778,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.920324
18197,validation_extract,ML00008778_frag_4,ML00008778,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:50.920487
18198,validation_extract,ML00008778_frag_5,ML00008778,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.920637
18199,validation_extract,ML00008778_frag_6,ML00008778,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:50.920783
18200,validation_extract,ML00004665_frag_0,ML00004665,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:50.964709
18201,validation_extract,ML00004665_frag_1,ML00004665,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.965002
18202,validation_extract,ML00004665_frag_2,ML00004665,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.965274
18203,validation_extract,ML00004665_frag_3,ML00004665,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:50.965519
18204,validation_extract,ML00004665_frag_4,ML00004665,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.965752
18205,validation_extract,ML00004665_frag_5,ML00004665,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.965984
18206,validation_extract,ML00004665_frag_6,ML00004665,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:50.966223
18207,validation_extract,ML00004665_frag_7,ML00004665,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:50.966634
18208,validation_extract,ML00004665_frag_8,ML00004665,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.966877
18209,validation_extract,ML00004665_frag_9,ML00004665,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:50.967239
18210,validation_extract,ML00004665_frag_10,ML00004665,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:50.967476
18211,validation_extract,ML00010589_frag_0,ML00010589,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.087940
18212,validation_extract,ML00010589_frag_1,ML00010589,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.088278
18213,validation_extract,ML00004731_frag_0,ML00004731,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.124561
18214,validation_extract,ML00004731_frag_1,ML00004731,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.124836
18215,validation_extract,ML00004731_frag_2,ML00004731,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.125083
18216,validation_extract,ML00004731_frag_3,ML00004731,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.125334
18217,validation_extract,ML00004731_frag_4,ML00004731,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.125578
18218,validation_extract,ML00004731_frag_5,ML00004731,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.125833
18219,validation_extract,ML00004731_frag_6,ML00004731,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.126075
18220,validation_extract,ML00004731_frag_7,ML00004731,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.126315
18221,validation_extract,ML00004731_frag_8,ML00004731,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:51.126568
18222,validation_extract,ML00004731_frag_9,ML00004731,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.126995
18223,validation_extract,ML00004731_frag_10,ML00004731,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.127250
18224,validation_extract,ML00004731_frag_11,ML00004731,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(C(C)C)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(C(C)C)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.128034
18225,validation_extract,ML00004731_frag_12,ML00004731,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.128351
18226,validation_extract,ML00009510_frag_0,ML00009510,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.197993
18227,validation_extract,ML00009510_frag_1,ML00009510,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.198224
18228,validation_extract,ML00009510_frag_2,ML00009510,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.198433
18229,validation_extract,ML00009510_frag_3,ML00009510,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.198626
18230,validation_extract,ML00009510_frag_4,ML00009510,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.198824
18231,validation_extract,ML00009510_frag_5,ML00009510,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:51.199043
18232,validation_extract,ML00009510_frag_6,ML00009510,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.199242
18233,validation_extract,ML00009510_frag_7,ML00009510,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.199437
18234,validation_extract,ML00009510_frag_8,ML00009510,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:51.199641
18235,validation_extract,ML00009510_frag_9,ML00009510,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.200002
18236,validation_extract,ML00009510_frag_10,ML00009510,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.200200
18237,validation_extract,ML00009510_frag_11,ML00009510,,13,[13*]OCCCc1cncnc1,*OCCCc1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:51.200533
18238,validation_extract,ML00009510_frag_12,ML00009510,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.200732
18239,validation_extract,ML00003094_frag_0,ML00003094,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.266105
18240,validation_extract,ML00003094_frag_1,ML00003094,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.266348
18241,validation_extract,ML00003094_frag_2,ML00003094,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.266565
18242,validation_extract,ML00003094_frag_3,ML00003094,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.266781
18243,validation_extract,ML00003094_frag_4,ML00003094,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.266997
18244,validation_extract,ML00003094_frag_5,ML00003094,,7,[7*]NC1CCCC1,*NC1CCCC1,True,1,True,SINGLE,2026-03-19 06:56:51.267297
18245,validation_extract,ML00003094_frag_6,ML00003094,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.267508
18246,validation_extract,ML00003094_frag_7,ML00003094,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.267716
18247,validation_extract,ML00003094_frag_8,ML00003094,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.267920
18248,validation_extract,ML00003094_frag_9,ML00003094,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:51.268261
18249,validation_extract,ML00003094_frag_10,ML00003094,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.268478
18250,validation_extract,ML00003094_frag_11,ML00003094,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.268810
18251,validation_extract,ML00003094_frag_12,ML00003094,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.269020
18252,validation_extract,ML00001212_frag_0,ML00001212,CHEMBL335696,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.333566
18253,validation_extract,ML00001212_frag_1,ML00001212,CHEMBL335696,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.333806
18254,validation_extract,ML00001212_frag_2,ML00001212,CHEMBL335696,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.334019
18255,validation_extract,ML00001212_frag_3,ML00001212,CHEMBL335696,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.334222
18256,validation_extract,ML00001212_frag_4,ML00001212,CHEMBL335696,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.334424
18257,validation_extract,ML00001212_frag_5,ML00001212,CHEMBL335696,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.334627
18258,validation_extract,ML00001212_frag_6,ML00001212,CHEMBL335696,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.334825
18259,validation_extract,ML00001212_frag_7,ML00001212,CHEMBL335696,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:51.335066
18260,validation_extract,ML00001212_frag_8,ML00001212,CHEMBL335696,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.335267
18261,validation_extract,ML00001212_frag_9,ML00001212,CHEMBL335696,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.335651
18262,validation_extract,ML00001212_frag_10,ML00001212,CHEMBL335696,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.335862
18263,validation_extract,ML00001212_frag_11,ML00001212,CHEMBL335696,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.336228
18264,validation_extract,ML00001212_frag_12,ML00001212,CHEMBL335696,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.336439
18265,validation_extract,ML00004745_frag_0,ML00004745,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.399946
18266,validation_extract,ML00004745_frag_1,ML00004745,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.400204
18267,validation_extract,ML00004745_frag_2,ML00004745,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.400514
18268,validation_extract,ML00004745_frag_3,ML00004745,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.400748
18269,validation_extract,ML00004745_frag_4,ML00004745,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.400987
18270,validation_extract,ML00004745_frag_5,ML00004745,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.401212
18271,validation_extract,ML00004745_frag_6,ML00004745,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:51.401455
18272,validation_extract,ML00004745_frag_7,ML00004745,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.401876
18273,validation_extract,ML00004745_frag_8,ML00004745,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.402109
18274,validation_extract,ML00004745_frag_9,ML00004745,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:51.402458
18275,validation_extract,ML00004745_frag_10,ML00004745,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.402688
18276,validation_extract,ML00003259_frag_0,ML00003259,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.459132
18277,validation_extract,ML00003259_frag_1,ML00003259,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.459373
18278,validation_extract,ML00003259_frag_2,ML00003259,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.459597
18279,validation_extract,ML00003259_frag_3,ML00003259,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.459816
18280,validation_extract,ML00003259_frag_4,ML00003259,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.460021
18281,validation_extract,ML00003259_frag_5,ML00003259,,10,[10*]OCC#Cc1cccs1,*OCC#Cc1cccs1,True,1,True,SINGLE,2026-03-19 06:56:51.460333
18282,validation_extract,ML00003259_frag_6,ML00003259,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.460697
18283,validation_extract,ML00003259_frag_7,ML00003259,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.460908
18284,validation_extract,ML00003259_frag_8,ML00003259,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.461105
18285,validation_extract,ML00003259_frag_9,ML00003259,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.461302
18286,validation_extract,ML00006818_frag_0,ML00006818,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.511917
18287,validation_extract,ML00006818_frag_1,ML00006818,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.512100
18288,validation_extract,ML00005756_frag_0,ML00005756,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.537049
18289,validation_extract,ML00005756_frag_1,ML00005756,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.537278
18290,validation_extract,ML00005756_frag_2,ML00005756,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.537492
18291,validation_extract,ML00005756_frag_3,ML00005756,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.537700
18292,validation_extract,ML00005756_frag_4,ML00005756,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.537906
18293,validation_extract,ML00005756_frag_5,ML00005756,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.538112
18294,validation_extract,ML00005756_frag_6,ML00005756,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.538319
18295,validation_extract,ML00005756_frag_7,ML00005756,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.538524
18296,validation_extract,ML00005756_frag_8,ML00005756,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:51.538744
18297,validation_extract,ML00005756_frag_9,ML00005756,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.539346
18298,validation_extract,ML00005756_frag_10,ML00005756,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.539566
18299,validation_extract,ML00005756_frag_11,ML00005756,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.539773
18300,validation_extract,ML00005756_frag_12,ML00005756,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.539976
18301,validation_extract,ML00002571_frag_0,ML00002571,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.613834
18302,validation_extract,ML00002571_frag_1,ML00002571,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.614046
18303,validation_extract,ML00002571_frag_2,ML00002571,,5,[5*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:51.614307
18304,validation_extract,ML00002571_frag_3,ML00002571,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.614520
18305,validation_extract,ML00002571_frag_4,ML00002571,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.614720
18306,validation_extract,ML00002571_frag_5,ML00002571,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.614939
18307,validation_extract,ML00002571_frag_6,ML00002571,,11,[11*]O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.615309
18308,validation_extract,ML00002571_frag_7,ML00002571,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.615525
18309,validation_extract,ML00002571_frag_8,ML00002571,,13,[13*]O[C@@H]1C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O1,*O[C@@H]1C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.615908
18310,validation_extract,ML00002571_frag_9,ML00002571,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.616114
18311,validation_extract,ML00006345_frag_0,ML00006345,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.670036
18312,validation_extract,ML00006345_frag_1,ML00006345,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.670303
18313,validation_extract,ML00006345_frag_2,ML00006345,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.670647
18314,validation_extract,ML00006345_frag_3,ML00006345,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.670942
18315,validation_extract,ML00006345_frag_4,ML00006345,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.671218
18316,validation_extract,ML00006345_frag_5,ML00006345,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.671757
18317,validation_extract,ML00006345_frag_6,ML00006345,,10,[10*]OC(=O)NC/C=C/c1cnc2ccccc2c1,*OC(=O)NC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:51.672279
18318,validation_extract,ML00006345_frag_7,ML00006345,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.672737
18319,validation_extract,ML00006345_frag_8,ML00006345,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.672969
18320,validation_extract,ML00006345_frag_9,ML00006345,,13,[13*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:56:51.673245
18321,validation_extract,ML00006345_frag_10,ML00006345,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.673468
18322,validation_extract,ML00000010_frag_0,ML00000010,CHEMBL532,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.740445
18323,validation_extract,ML00000010_frag_1,ML00000010,CHEMBL532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.740691
18324,validation_extract,ML00000010_frag_2,ML00000010,CHEMBL532,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.740905
18325,validation_extract,ML00000010_frag_3,ML00000010,CHEMBL532,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.741129
18326,validation_extract,ML00000010_frag_4,ML00000010,CHEMBL532,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.741475
18327,validation_extract,ML00000010_frag_5,ML00000010,CHEMBL532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.741695
18328,validation_extract,ML00000010_frag_6,ML00000010,CHEMBL532,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.741896
18329,validation_extract,ML00000010_frag_7,ML00000010,CHEMBL532,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.742116
18330,validation_extract,ML00000010_frag_8,ML00000010,CHEMBL532,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.742442
18331,validation_extract,ML00000010_frag_9,ML00000010,CHEMBL532,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.742843
18332,validation_extract,ML00000010_frag_10,ML00000010,CHEMBL532,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.743156
18333,validation_extract,ML00000010_frag_11,ML00000010,CHEMBL532,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.743579
18334,validation_extract,ML00000010_frag_12,ML00000010,CHEMBL532,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.744084
18335,validation_extract,ML00000358_frag_0,ML00000358,CHEMBL84564,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.817740
18336,validation_extract,ML00000358_frag_1,ML00000358,CHEMBL84564,11,[11*]=NOCC(=O)NCCc1cccn1C,*=NOCC(=O)NCCc1cccn1C,True,1,True,DOUBLE,2026-03-19 06:56:51.818159
18337,validation_extract,ML00002159_frag_0,ML00002159,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.858140
18338,validation_extract,ML00002159_frag_1,ML00002159,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.858383
18339,validation_extract,ML00002159_frag_2,ML00002159,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.858609
18340,validation_extract,ML00002159_frag_3,ML00002159,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.858817
18341,validation_extract,ML00002159_frag_4,ML00002159,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.859030
18342,validation_extract,ML00002159_frag_5,ML00002159,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.859225
18343,validation_extract,ML00002159_frag_6,ML00002159,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:51.859657
18344,validation_extract,ML00002159_frag_7,ML00002159,,11,[11*]O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.860014
18345,validation_extract,ML00002159_frag_8,ML00002159,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.860229
18346,validation_extract,ML00002159_frag_9,ML00002159,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.860431
18347,validation_extract,ML00002159_frag_10,ML00002159,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.860635
18348,validation_extract,ML00000012_frag_0,ML00000012,CHEMBL532,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.927232
18349,validation_extract,ML00000012_frag_1,ML00000012,CHEMBL532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.927582
18350,validation_extract,ML00000012_frag_2,ML00000012,CHEMBL532,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.927776
18351,validation_extract,ML00000012_frag_3,ML00000012,CHEMBL532,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.927979
18352,validation_extract,ML00000012_frag_4,ML00000012,CHEMBL532,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.928206
18353,validation_extract,ML00000012_frag_5,ML00000012,CHEMBL532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.928599
18354,validation_extract,ML00000012_frag_6,ML00000012,CHEMBL532,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.928839
18355,validation_extract,ML00000012_frag_7,ML00000012,CHEMBL532,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.929061
18356,validation_extract,ML00000012_frag_8,ML00000012,CHEMBL532,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.929273
18357,validation_extract,ML00000012_frag_9,ML00000012,CHEMBL532,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:51.929734
18358,validation_extract,ML00000012_frag_10,ML00000012,CHEMBL532,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.929947
18359,validation_extract,ML00000012_frag_11,ML00000012,CHEMBL532,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:51.930381
18360,validation_extract,ML00000012_frag_12,ML00000012,CHEMBL532,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.930588
18361,validation_extract,ML00004177_frag_0,ML00004177,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:51.998657
18362,validation_extract,ML00004177_frag_1,ML00004177,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.998887
18363,validation_extract,ML00004177_frag_2,ML00004177,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.999097
18364,validation_extract,ML00004177_frag_3,ML00004177,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:51.999299
18365,validation_extract,ML00004177_frag_4,ML00004177,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.999500
18366,validation_extract,ML00004177_frag_5,ML00004177,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:51.999702
18367,validation_extract,ML00004177_frag_6,ML00004177,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:51.999899
18368,validation_extract,ML00004177_frag_7,ML00004177,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.000096
18369,validation_extract,ML00004177_frag_8,ML00004177,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.000288
18370,validation_extract,ML00004177_frag_9,ML00004177,,11,[11*]OC1OC(C)CC(N(C)C)C1OC(=O)CC,*OC1OC(C)CC(N(C)C)C1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:52.000668
18371,validation_extract,ML00004177_frag_10,ML00004177,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.000873
18372,validation_extract,ML00004177_frag_11,ML00004177,,13,[13*]OC1CC(OC)C(O)C(C)O1,*OC1CC(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.001189
18373,validation_extract,ML00004177_frag_12,ML00004177,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.001390
18374,validation_extract,ML00003214_frag_0,ML00003214,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.072412
18375,validation_extract,ML00003214_frag_1,ML00003214,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.072706
18376,validation_extract,ML00003214_frag_2,ML00003214,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.072981
18377,validation_extract,ML00003214_frag_3,ML00003214,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.073205
18378,validation_extract,ML00003214_frag_4,ML00003214,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.073430
18379,validation_extract,ML00003214_frag_5,ML00003214,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.073643
18380,validation_extract,ML00003214_frag_6,ML00003214,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cnccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:52.074155
18381,validation_extract,ML00003214_frag_7,ML00003214,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.074583
18382,validation_extract,ML00003214_frag_8,ML00003214,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.074827
18383,validation_extract,ML00003214_frag_9,ML00003214,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.075056
18384,validation_extract,ML00003214_frag_10,ML00003214,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.075276
18385,validation_extract,ML00001315_frag_0,ML00001315,CHEMBL1476500,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.140200
18386,validation_extract,ML00001315_frag_1,ML00001315,CHEMBL1476500,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.140584
18387,validation_extract,ML00001315_frag_2,ML00001315,CHEMBL1476500,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.140822
18388,validation_extract,ML00001315_frag_3,ML00001315,CHEMBL1476500,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.141034
18389,validation_extract,ML00001315_frag_4,ML00001315,CHEMBL1476500,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.141244
18390,validation_extract,ML00001315_frag_5,ML00001315,CHEMBL1476500,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:56:52.141544
18391,validation_extract,ML00001315_frag_6,ML00001315,CHEMBL1476500,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.141764
18392,validation_extract,ML00001315_frag_7,ML00001315,CHEMBL1476500,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.141976
18393,validation_extract,ML00001315_frag_8,ML00001315,CHEMBL1476500,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.142178
18394,validation_extract,ML00001315_frag_9,ML00001315,CHEMBL1476500,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.142578
18395,validation_extract,ML00001315_frag_10,ML00001315,CHEMBL1476500,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.142805
18396,validation_extract,ML00001315_frag_11,ML00001315,CHEMBL1476500,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.143182
18397,validation_extract,ML00001315_frag_12,ML00001315,CHEMBL1476500,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.143402
18398,validation_extract,ML00003590_frag_0,ML00003590,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.218888
18399,validation_extract,ML00003590_frag_1,ML00003590,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.219126
18400,validation_extract,ML00003590_frag_2,ML00003590,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.219487
18401,validation_extract,ML00003590_frag_3,ML00003590,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.219775
18402,validation_extract,ML00003590_frag_4,ML00003590,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.220003
18403,validation_extract,ML00003590_frag_5,ML00003590,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.220417
18404,validation_extract,ML00003590_frag_6,ML00003590,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.220652
18405,validation_extract,ML00003590_frag_7,ML00003590,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:52.221015
18406,validation_extract,ML00003590_frag_8,ML00003590,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.221234
18407,validation_extract,ML00001383_frag_0,ML00001383,CHEMBL1256550,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.275800
18408,validation_extract,ML00001383_frag_1,ML00001383,CHEMBL1256550,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.276037
18409,validation_extract,ML00001383_frag_2,ML00001383,CHEMBL1256550,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.276258
18410,validation_extract,ML00001383_frag_3,ML00001383,CHEMBL1256550,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.276470
18411,validation_extract,ML00001383_frag_4,ML00001383,CHEMBL1256550,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.276669
18412,validation_extract,ML00001383_frag_5,ML00001383,CHEMBL1256550,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.276880
18413,validation_extract,ML00001383_frag_6,ML00001383,CHEMBL1256550,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.277074
18414,validation_extract,ML00001383_frag_7,ML00001383,CHEMBL1256550,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.277269
18415,validation_extract,ML00001383_frag_8,ML00001383,CHEMBL1256550,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.277464
18416,validation_extract,ML00001383_frag_9,ML00001383,CHEMBL1256550,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCN)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCN)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.277853
18417,validation_extract,ML00001383_frag_10,ML00001383,CHEMBL1256550,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.278066
18418,validation_extract,ML00001383_frag_11,ML00001383,CHEMBL1256550,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.278432
18419,validation_extract,ML00001383_frag_12,ML00001383,CHEMBL1256550,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.278638
18420,validation_extract,ML00007839_frag_0,ML00007839,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.346310
18421,validation_extract,ML00007839_frag_1,ML00007839,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.346524
18422,validation_extract,ML00003847_frag_0,ML00003847,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.373890
18423,validation_extract,ML00003847_frag_1,ML00003847,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.374125
18424,validation_extract,ML00003847_frag_2,ML00003847,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.374336
18425,validation_extract,ML00003847_frag_3,ML00003847,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.374537
18426,validation_extract,ML00003847_frag_4,ML00003847,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.374737
18427,validation_extract,ML00003847_frag_5,ML00003847,,7,[7*]NCCOC,*NCCOC,True,1,True,SINGLE,2026-03-19 06:56:52.374982
18428,validation_extract,ML00003847_frag_6,ML00003847,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.375193
18429,validation_extract,ML00003847_frag_7,ML00003847,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.375460
18430,validation_extract,ML00003847_frag_8,ML00003847,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.375706
18431,validation_extract,ML00003847_frag_9,ML00003847,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:52.376070
18432,validation_extract,ML00003847_frag_10,ML00003847,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.376289
18433,validation_extract,ML00003847_frag_11,ML00003847,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.376626
18434,validation_extract,ML00003847_frag_12,ML00003847,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.376836
18435,validation_extract,ML00008551_frag_0,ML00008551,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.444556
18436,validation_extract,ML00008551_frag_1,ML00008551,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.444740
18437,validation_extract,ML00005255_frag_0,ML00005255,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.475811
18438,validation_extract,ML00005255_frag_1,ML00005255,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.476110
18439,validation_extract,ML00005255_frag_2,ML00005255,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.476488
18440,validation_extract,ML00005255_frag_3,ML00005255,,5,[5*]OC(=O)CCC=C,*OC(=O)CCC=C,True,1,True,SINGLE,2026-03-19 06:56:52.476928
18441,validation_extract,ML00005255_frag_4,ML00005255,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.477605
18442,validation_extract,ML00005255_frag_5,ML00005255,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.477898
18443,validation_extract,ML00005255_frag_6,ML00005255,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.478236
18444,validation_extract,ML00005255_frag_7,ML00005255,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.478654
18445,validation_extract,ML00005255_frag_8,ML00005255,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.478921
18446,validation_extract,ML00005255_frag_9,ML00005255,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC=C,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC=C,True,1,True,SINGLE,2026-03-19 06:56:52.479470
18447,validation_extract,ML00005255_frag_10,ML00005255,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.479895
18448,validation_extract,ML00005255_frag_11,ML00005255,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.480662
18449,validation_extract,ML00005255_frag_12,ML00005255,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.480954
18450,validation_extract,ML00005680_frag_0,ML00005680,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.547224
18451,validation_extract,ML00005680_frag_1,ML00005680,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.547466
18452,validation_extract,ML00005680_frag_2,ML00005680,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.547700
18453,validation_extract,ML00005680_frag_3,ML00005680,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.547971
18454,validation_extract,ML00005680_frag_4,ML00005680,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:52.548239
18455,validation_extract,ML00005680_frag_5,ML00005680,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.548461
18456,validation_extract,ML00005680_frag_6,ML00005680,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.548678
18457,validation_extract,ML00005680_frag_7,ML00005680,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.549105
18458,validation_extract,ML00005680_frag_8,ML00005680,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.549329
18459,validation_extract,ML00005680_frag_9,ML00005680,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.549546
18460,validation_extract,ML00005680_frag_10,ML00005680,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.549763
18461,validation_extract,ML00009745_frag_0,ML00009745,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.613818
18462,validation_extract,ML00009745_frag_1,ML00009745,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.614040
18463,validation_extract,ML00009745_frag_2,ML00009745,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.614240
18464,validation_extract,ML00009745_frag_3,ML00009745,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.614432
18465,validation_extract,ML00009745_frag_4,ML00009745,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.614629
18466,validation_extract,ML00009745_frag_5,ML00009745,,7,[7*]=NOCCNCCC,*=NOCCNCCC,True,1,True,DOUBLE,2026-03-19 06:56:52.614935
18467,validation_extract,ML00009745_frag_6,ML00009745,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.615124
18468,validation_extract,ML00009745_frag_7,ML00009745,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.615308
18469,validation_extract,ML00009745_frag_8,ML00009745,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:52.615504
18470,validation_extract,ML00009745_frag_9,ML00009745,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.615862
18471,validation_extract,ML00009745_frag_10,ML00009745,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.616053
18472,validation_extract,ML00009745_frag_11,ML00009745,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.616244
18473,validation_extract,ML00009745_frag_12,ML00009745,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.616439
18474,validation_extract,ML00007944_frag_0,ML00007944,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.683640
18475,validation_extract,ML00007944_frag_1,ML00007944,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.683834
18476,validation_extract,ML00007979_frag_0,ML00007979,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.727422
18477,validation_extract,ML00006636_frag_0,ML00006636,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.752873
18478,validation_extract,ML00006636_frag_1,ML00006636,,7,[7*]Sc1ccccc1,*Sc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:52.753228
18479,validation_extract,ML00006636_frag_2,ML00006636,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.753542
18480,validation_extract,ML00006041_frag_0,ML00006041,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.788966
18481,validation_extract,ML00006041_frag_1,ML00006041,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.789416
18482,validation_extract,ML00006041_frag_2,ML00006041,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.789699
18483,validation_extract,ML00006041_frag_3,ML00006041,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.789941
18484,validation_extract,ML00006041_frag_4,ML00006041,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.790175
18485,validation_extract,ML00006041_frag_5,ML00006041,,7,[7*]NCCCCCCCCCC=C,*NCCCCCCCCCC=C,True,1,True,SINGLE,2026-03-19 06:56:52.790621
18486,validation_extract,ML00006041_frag_6,ML00006041,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.790842
18487,validation_extract,ML00006041_frag_7,ML00006041,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.791064
18488,validation_extract,ML00006041_frag_8,ML00006041,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.791385
18489,validation_extract,ML00006041_frag_9,ML00006041,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:52.791776
18490,validation_extract,ML00006041_frag_10,ML00006041,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.791996
18491,validation_extract,ML00006041_frag_11,ML00006041,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.792484
18492,validation_extract,ML00006041_frag_12,ML00006041,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.792757
18493,validation_extract,ML00004299_frag_0,ML00004299,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.867101
18494,validation_extract,ML00004299_frag_1,ML00004299,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.867557
18495,validation_extract,ML00004299_frag_2,ML00004299,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.867829
18496,validation_extract,ML00004299_frag_3,ML00004299,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.868037
18497,validation_extract,ML00004299_frag_4,ML00004299,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.868361
18498,validation_extract,ML00004299_frag_5,ML00004299,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.868606
18499,validation_extract,ML00004299_frag_6,ML00004299,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:52.868826
18500,validation_extract,ML00004299_frag_7,ML00004299,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:52.869240
18501,validation_extract,ML00004299_frag_8,ML00004299,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.869579
18502,validation_extract,ML00004299_frag_9,ML00004299,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:52.869807
18503,validation_extract,ML00004299_frag_10,ML00004299,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.870010
18504,validation_extract,ML00005372_frag_0,ML00005372,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:52.938910
18505,validation_extract,ML00005372_frag_1,ML00005372,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.939239
18506,validation_extract,ML00005372_frag_2,ML00005372,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.939736
18507,validation_extract,ML00005372_frag_3,ML00005372,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.940051
18508,validation_extract,ML00005372_frag_4,ML00005372,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.940448
18509,validation_extract,ML00005372_frag_5,ML00005372,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:52.940881
18510,validation_extract,ML00005372_frag_6,ML00005372,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.941173
18511,validation_extract,ML00005372_frag_7,ML00005372,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.941541
18512,validation_extract,ML00005372_frag_8,ML00005372,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:52.941806
18513,validation_extract,ML00005372_frag_9,ML00005372,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCCCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:52.942530
18514,validation_extract,ML00005372_frag_10,ML00005372,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.942845
18515,validation_extract,ML00005372_frag_11,ML00005372,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:52.943338
18516,validation_extract,ML00005372_frag_12,ML00005372,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:52.943641
18517,validation_extract,ML00002489_frag_0,ML00002489,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.017061
18518,validation_extract,ML00002489_frag_1,ML00002489,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.017389
18519,validation_extract,ML00002489_frag_2,ML00002489,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.017680
18520,validation_extract,ML00002489_frag_3,ML00002489,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.017900
18521,validation_extract,ML00002489_frag_4,ML00002489,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.018128
18522,validation_extract,ML00002489_frag_5,ML00002489,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.018474
18523,validation_extract,ML00002489_frag_6,ML00002489,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.018735
18524,validation_extract,ML00002489_frag_7,ML00002489,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.018958
18525,validation_extract,ML00002489_frag_8,ML00002489,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:53.019495
18526,validation_extract,ML00002489_frag_9,ML00002489,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.019917
18527,validation_extract,ML00002489_frag_10,ML00002489,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.020147
18528,validation_extract,ML00002489_frag_11,ML00002489,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.020465
18529,validation_extract,ML00002489_frag_12,ML00002489,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.020730
18530,validation_extract,ML00009411_frag_0,ML00009411,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.096781
18531,validation_extract,ML00009411_frag_1,ML00009411,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.097042
18532,validation_extract,ML00009411_frag_2,ML00009411,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.097286
18533,validation_extract,ML00009411_frag_3,ML00009411,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:53.097690
18534,validation_extract,ML00009411_frag_4,ML00009411,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.097900
18535,validation_extract,ML00009411_frag_5,ML00009411,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.098111
18536,validation_extract,ML00009411_frag_6,ML00009411,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.098475
18537,validation_extract,ML00009411_frag_7,ML00009411,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.098851
18538,validation_extract,ML00009411_frag_8,ML00009411,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.099062
18539,validation_extract,ML00009411_frag_9,ML00009411,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:56:53.099571
18540,validation_extract,ML00009411_frag_10,ML00009411,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.099803
18541,validation_extract,ML00004837_frag_0,ML00004837,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.168230
18542,validation_extract,ML00004837_frag_1,ML00004837,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.168780
18543,validation_extract,ML00004837_frag_2,ML00004837,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.169061
18544,validation_extract,ML00004837_frag_3,ML00004837,,7,[7*]=NOCCCc1cncc(NC(=O)Cc2ccccn2)c1,*=NOCCCc1cncc(NC(=O)Cc2ccccn2)c1,True,1,True,DOUBLE,2026-03-19 06:56:53.169743
18545,validation_extract,ML00004837_frag_4,ML00004837,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.170009
18546,validation_extract,ML00004837_frag_5,ML00004837,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.170297
18547,validation_extract,ML00004837_frag_6,ML00004837,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:53.170678
18548,validation_extract,ML00004837_frag_7,ML00004837,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.171111
18549,validation_extract,ML00004837_frag_8,ML00004837,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.171620
18550,validation_extract,ML00004837_frag_9,ML00004837,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:56:53.172058
18551,validation_extract,ML00004837_frag_10,ML00004837,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.172541
18552,validation_extract,ML00000769_frag_0,ML00000769,CHEMBL435997,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.238438
18553,validation_extract,ML00000769_frag_1,ML00000769,CHEMBL435997,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.238773
18554,validation_extract,ML00000769_frag_2,ML00000769,CHEMBL435997,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.239043
18555,validation_extract,ML00000769_frag_3,ML00000769,CHEMBL435997,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.239514
18556,validation_extract,ML00000769_frag_4,ML00000769,CHEMBL435997,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.239805
18557,validation_extract,ML00000769_frag_5,ML00000769,CHEMBL435997,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.240039
18558,validation_extract,ML00000769_frag_6,ML00000769,CHEMBL435997,10,[10*]OC/C=C/c1ccc2nccnc2c1,*OC/C=C/c1ccc2nccnc2c1,True,1,True,SINGLE,2026-03-19 06:56:53.240631
18559,validation_extract,ML00000769_frag_7,ML00000769,CHEMBL435997,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.240999
18560,validation_extract,ML00000769_frag_8,ML00000769,CHEMBL435997,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.241238
18561,validation_extract,ML00000769_frag_9,ML00000769,CHEMBL435997,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.241565
18562,validation_extract,ML00000769_frag_10,ML00000769,CHEMBL435997,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.241772
18563,validation_extract,ML00003873_frag_0,ML00003873,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.313781
18564,validation_extract,ML00003873_frag_1,ML00003873,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.314009
18565,validation_extract,ML00003873_frag_2,ML00003873,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.314345
18566,validation_extract,ML00003873_frag_3,ML00003873,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.314598
18567,validation_extract,ML00003873_frag_4,ML00003873,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.314815
18568,validation_extract,ML00003873_frag_5,ML00003873,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.315018
18569,validation_extract,ML00003873_frag_6,ML00003873,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.315217
18570,validation_extract,ML00003873_frag_7,ML00003873,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.315412
18571,validation_extract,ML00003873_frag_8,ML00003873,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:53.315619
18572,validation_extract,ML00003873_frag_9,ML00003873,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.315980
18573,validation_extract,ML00003873_frag_10,ML00003873,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.316186
18574,validation_extract,ML00003873_frag_11,ML00003873,,13,[13*]OCC(=O)NCCc1ccc(O)cc1,*OCC(=O)NCCc1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:56:53.316541
18575,validation_extract,ML00003873_frag_12,ML00003873,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.316742
18576,validation_extract,ML00008411_frag_0,ML00008411,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.386751
18577,validation_extract,ML00008411_frag_1,ML00008411,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.386924
18578,validation_extract,ML00001322_frag_0,ML00001322,CHEMBL1778045,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.419396
18579,validation_extract,ML00001322_frag_1,ML00001322,CHEMBL1778045,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.419622
18580,validation_extract,ML00001322_frag_2,ML00001322,CHEMBL1778045,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.419819
18581,validation_extract,ML00001322_frag_3,ML00001322,CHEMBL1778045,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.420013
18582,validation_extract,ML00001322_frag_4,ML00001322,CHEMBL1778045,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.420228
18583,validation_extract,ML00001322_frag_5,ML00001322,CHEMBL1778045,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.420589
18584,validation_extract,ML00001322_frag_6,ML00001322,CHEMBL1778045,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.420843
18585,validation_extract,ML00001322_frag_7,ML00001322,CHEMBL1778045,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.421070
18586,validation_extract,ML00001322_frag_8,ML00001322,CHEMBL1778045,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.421494
18587,validation_extract,ML00001322_frag_9,ML00001322,CHEMBL1778045,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.421967
18588,validation_extract,ML00001322_frag_10,ML00001322,CHEMBL1778045,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.422411
18589,validation_extract,ML00001322_frag_11,ML00001322,CHEMBL1778045,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:53.422899
18590,validation_extract,ML00001322_frag_12,ML00001322,CHEMBL1778045,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.423146
18591,validation_extract,ML00000298_frag_0,ML00000298,CHEMBL572996,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.493280
18592,validation_extract,ML00000298_frag_1,ML00000298,CHEMBL572996,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.493596
18593,validation_extract,ML00000298_frag_2,ML00000298,CHEMBL572996,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.493852
18594,validation_extract,ML00000298_frag_3,ML00000298,CHEMBL572996,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.494084
18595,validation_extract,ML00000298_frag_4,ML00000298,CHEMBL572996,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.494301
18596,validation_extract,ML00000298_frag_5,ML00000298,CHEMBL572996,7,[7*]OCC(=O)NC,*OCC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:53.494571
18597,validation_extract,ML00000298_frag_6,ML00000298,CHEMBL572996,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.494796
18598,validation_extract,ML00000298_frag_7,ML00000298,CHEMBL572996,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.495084
18599,validation_extract,ML00000298_frag_8,ML00000298,CHEMBL572996,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.495302
18600,validation_extract,ML00000298_frag_9,ML00000298,CHEMBL572996,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.495782
18601,validation_extract,ML00000298_frag_10,ML00000298,CHEMBL572996,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.496042
18602,validation_extract,ML00000298_frag_11,ML00000298,CHEMBL572996,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:53.496408
18603,validation_extract,ML00000298_frag_12,ML00000298,CHEMBL572996,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.496607
18604,validation_extract,ML00009539_frag_0,ML00009539,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.561403
18605,validation_extract,ML00009539_frag_1,ML00009539,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.561706
18606,validation_extract,ML00009539_frag_2,ML00009539,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.561941
18607,validation_extract,ML00009539_frag_3,ML00009539,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.562147
18608,validation_extract,ML00009539_frag_4,ML00009539,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.562372
18609,validation_extract,ML00009539_frag_5,ML00009539,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:53.562620
18610,validation_extract,ML00009539_frag_6,ML00009539,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.562887
18611,validation_extract,ML00009539_frag_7,ML00009539,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.563308
18612,validation_extract,ML00009539_frag_8,ML00009539,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.563512
18613,validation_extract,ML00009539_frag_9,ML00009539,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.563719
18614,validation_extract,ML00009539_frag_10,ML00009539,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.563918
18615,validation_extract,ML00002255_frag_0,ML00002255,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.641583
18616,validation_extract,ML00002255_frag_1,ML00002255,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.641842
18617,validation_extract,ML00002255_frag_2,ML00002255,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.642064
18618,validation_extract,ML00002255_frag_3,ML00002255,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.642284
18619,validation_extract,ML00002255_frag_4,ML00002255,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.642517
18620,validation_extract,ML00002255_frag_5,ML00002255,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.642743
18621,validation_extract,ML00002255_frag_6,ML00002255,,10,[10*]OC(=O)NCc1ccc(-c2ccncn2)cc1,*OC(=O)NCc1ccc(-c2ccncn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:53.643232
18622,validation_extract,ML00002255_frag_7,ML00002255,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.643677
18623,validation_extract,ML00002255_frag_8,ML00002255,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.643943
18624,validation_extract,ML00002255_frag_9,ML00002255,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.644583
18625,validation_extract,ML00002255_frag_10,ML00002255,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.644858
18626,validation_extract,ML00002255_frag_11,ML00002255,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:53.645094
18627,validation_extract,ML00000844_frag_0,ML00000844,CHEMBL2159140,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.717813
18628,validation_extract,ML00000844_frag_1,ML00000844,CHEMBL2159140,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.718049
18629,validation_extract,ML00000844_frag_2,ML00000844,CHEMBL2159140,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.718345
18630,validation_extract,ML00000844_frag_3,ML00000844,CHEMBL2159140,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.718645
18631,validation_extract,ML00000844_frag_4,ML00000844,CHEMBL2159140,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.718881
18632,validation_extract,ML00000844_frag_5,ML00000844,CHEMBL2159140,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.719090
18633,validation_extract,ML00000844_frag_6,ML00000844,CHEMBL2159140,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.719414
18634,validation_extract,ML00000844_frag_7,ML00000844,CHEMBL2159140,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.719626
18635,validation_extract,ML00000844_frag_8,ML00000844,CHEMBL2159140,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.719828
18636,validation_extract,ML00000844_frag_9,ML00000844,CHEMBL2159140,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\CC)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\CC)N2C,True,1,True,SINGLE,2026-03-19 06:56:53.720372
18637,validation_extract,ML00000844_frag_10,ML00000844,CHEMBL2159140,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.720609
18638,validation_extract,ML00000844_frag_11,ML00000844,CHEMBL2159140,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:53.720984
18639,validation_extract,ML00000844_frag_12,ML00000844,CHEMBL2159140,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.721408
18640,validation_extract,ML00007394_frag_0,ML00007394,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.794131
18641,validation_extract,ML00007394_frag_1,ML00007394,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.794790
18642,validation_extract,ML00004221_frag_0,ML00004221,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.825341
18643,validation_extract,ML00004221_frag_1,ML00004221,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.825711
18644,validation_extract,ML00004221_frag_2,ML00004221,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.825952
18645,validation_extract,ML00004221_frag_3,ML00004221,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.826175
18646,validation_extract,ML00004221_frag_4,ML00004221,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.826510
18647,validation_extract,ML00004221_frag_5,ML00004221,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.826735
18648,validation_extract,ML00004221_frag_6,ML00004221,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:53.826948
18649,validation_extract,ML00004221_frag_7,ML00004221,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.827343
18650,validation_extract,ML00004221_frag_8,ML00004221,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.827575
18651,validation_extract,ML00004221_frag_9,ML00004221,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.828019
18652,validation_extract,ML00004221_frag_10,ML00004221,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.828253
18653,validation_extract,ML00007943_frag_0,ML00007943,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.906392
18654,validation_extract,ML00007943_frag_1,ML00007943,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.906588
18655,validation_extract,ML00007002_frag_0,ML00007002,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.934453
18656,validation_extract,ML00007002_frag_1,ML00007002,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.934644
18657,validation_extract,ML00007002_frag_2,ML00007002,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:53.934810
18658,validation_extract,ML00007002_frag_3,ML00007002,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.934970
18659,validation_extract,ML00007002_frag_4,ML00007002,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:53.935143
18660,validation_extract,ML00007002_frag_5,ML00007002,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:53.935401
18661,validation_extract,ML00007002_frag_6,ML00007002,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:56:53.935633
18662,validation_extract,ML00007002_frag_7,ML00007002,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.935814
18663,validation_extract,ML00007002_frag_8,ML00007002,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.935964
18664,validation_extract,ML00002179_frag_0,ML00002179,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:53.992461
18665,validation_extract,ML00002179_frag_1,ML00002179,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.992760
18666,validation_extract,ML00002179_frag_2,ML00002179,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.993019
18667,validation_extract,ML00002179_frag_3,ML00002179,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.993334
18668,validation_extract,ML00002179_frag_4,ML00002179,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.993622
18669,validation_extract,ML00002179_frag_5,ML00002179,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.993890
18670,validation_extract,ML00002179_frag_6,ML00002179,,10,[10*]OC/C=C/c1ccnc2ccccc12,*OC/C=C/c1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:56:53.994673
18671,validation_extract,ML00002179_frag_7,ML00002179,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:53.995152
18672,validation_extract,ML00002179_frag_8,ML00002179,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.995455
18673,validation_extract,ML00002179_frag_9,ML00002179,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:53.995683
18674,validation_extract,ML00002179_frag_10,ML00002179,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:53.995898
18675,validation_extract,ML00005838_frag_0,ML00005838,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.061942
18676,validation_extract,ML00005838_frag_1,ML00005838,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.062222
18677,validation_extract,ML00005838_frag_2,ML00005838,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.062477
18678,validation_extract,ML00005838_frag_3,ML00005838,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.062717
18679,validation_extract,ML00005838_frag_4,ML00005838,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.062941
18680,validation_extract,ML00005838_frag_5,ML00005838,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.063495
18681,validation_extract,ML00005838_frag_6,ML00005838,,10,[10*]OC(=O)N(C)NCCc1ccc(-c2cnccn2)cc1,*OC(=O)N(C)NCCc1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:54.064005
18682,validation_extract,ML00005838_frag_7,ML00005838,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.064545
18683,validation_extract,ML00005838_frag_8,ML00005838,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.064808
18684,validation_extract,ML00005838_frag_9,ML00005838,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.065027
18685,validation_extract,ML00005838_frag_10,ML00005838,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.065264
18686,validation_extract,ML00009442_frag_0,ML00009442,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.126724
18687,validation_extract,ML00009442_frag_1,ML00009442,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.126957
18688,validation_extract,ML00009442_frag_2,ML00009442,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.127176
18689,validation_extract,ML00009442_frag_3,ML00009442,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.127383
18690,validation_extract,ML00009442_frag_4,ML00009442,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.127582
18691,validation_extract,ML00009442_frag_5,ML00009442,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.127773
18692,validation_extract,ML00009442_frag_6,ML00009442,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.127960
18693,validation_extract,ML00009442_frag_7,ML00009442,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.128155
18694,validation_extract,ML00009442_frag_8,ML00009442,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.128359
18695,validation_extract,ML00009442_frag_9,ML00009442,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.128723
18696,validation_extract,ML00009442_frag_10,ML00009442,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.128924
18697,validation_extract,ML00009442_frag_11,ML00009442,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:54.129262
18698,validation_extract,ML00009442_frag_12,ML00009442,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.129460
18699,validation_extract,ML00007811_frag_0,ML00007811,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.199132
18700,validation_extract,ML00007811_frag_1,ML00007811,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.199341
18701,validation_extract,ML00006066_frag_0,ML00006066,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.234737
18702,validation_extract,ML00006066_frag_1,ML00006066,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.235041
18703,validation_extract,ML00006066_frag_2,ML00006066,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.235475
18704,validation_extract,ML00006066_frag_3,ML00006066,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.235878
18705,validation_extract,ML00006066_frag_4,ML00006066,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.236133
18706,validation_extract,ML00006066_frag_5,ML00006066,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.236383
18707,validation_extract,ML00006066_frag_6,ML00006066,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.236678
18708,validation_extract,ML00006066_frag_7,ML00006066,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.237099
18709,validation_extract,ML00006066_frag_8,ML00006066,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.237341
18710,validation_extract,ML00006066_frag_9,ML00006066,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.237573
18711,validation_extract,ML00006066_frag_10,ML00006066,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.237806
18712,validation_extract,ML00003212_frag_0,ML00003212,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.299257
18713,validation_extract,ML00003212_frag_1,ML00003212,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.299508
18714,validation_extract,ML00003212_frag_2,ML00003212,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.299747
18715,validation_extract,ML00003212_frag_3,ML00003212,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.299964
18716,validation_extract,ML00003212_frag_4,ML00003212,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.300178
18717,validation_extract,ML00003212_frag_5,ML00003212,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.300387
18718,validation_extract,ML00003212_frag_6,ML00003212,,10,[10*]OCC#CCc1cnc2ccccc2c1,*OCC#CCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:54.300800
18719,validation_extract,ML00003212_frag_7,ML00003212,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.301177
18720,validation_extract,ML00003212_frag_8,ML00003212,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.301405
18721,validation_extract,ML00003212_frag_9,ML00003212,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.301619
18722,validation_extract,ML00003212_frag_10,ML00003212,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.301827
18723,validation_extract,ML00005830_frag_0,ML00005830,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.363103
18724,validation_extract,ML00005830_frag_1,ML00005830,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.363407
18725,validation_extract,ML00005830_frag_2,ML00005830,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.363647
18726,validation_extract,ML00005830_frag_3,ML00005830,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.363863
18727,validation_extract,ML00005830_frag_4,ML00005830,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.364082
18728,validation_extract,ML00005830_frag_5,ML00005830,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.364295
18729,validation_extract,ML00005830_frag_6,ML00005830,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.364526
18730,validation_extract,ML00005830_frag_7,ML00005830,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.364908
18731,validation_extract,ML00005830_frag_8,ML00005830,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.365125
18732,validation_extract,ML00005830_frag_9,ML00005830,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1ccccc1Cl,*OC(=O)N1CC(C)(C)C[C@@H]1c1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:56:54.365571
18733,validation_extract,ML00005830_frag_10,ML00005830,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.365790
18734,validation_extract,ML00003490_frag_0,ML00003490,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.426518
18735,validation_extract,ML00003490_frag_1,ML00003490,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.426740
18736,validation_extract,ML00003490_frag_2,ML00003490,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.426934
18737,validation_extract,ML00003490_frag_3,ML00003490,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.427130
18738,validation_extract,ML00003490_frag_4,ML00003490,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.427322
18739,validation_extract,ML00003490_frag_5,ML00003490,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.427514
18740,validation_extract,ML00003490_frag_6,ML00003490,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.427712
18741,validation_extract,ML00003490_frag_7,ML00003490,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.427900
18742,validation_extract,ML00003490_frag_8,ML00003490,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.428102
18743,validation_extract,ML00003490_frag_9,ML00003490,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.428479
18744,validation_extract,ML00003490_frag_10,ML00003490,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.428680
18745,validation_extract,ML00003490_frag_11,ML00003490,,13,[13*]OC(=O)Cc1ccc([N+](=O)[O-])cc1,*OC(=O)Cc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:56:54.429025
18746,validation_extract,ML00003490_frag_12,ML00003490,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.429221
18747,validation_extract,ML00003503_frag_0,ML00003503,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.501137
18748,validation_extract,ML00003503_frag_1,ML00003503,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.501372
18749,validation_extract,ML00003503_frag_2,ML00003503,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.501582
18750,validation_extract,ML00003503_frag_3,ML00003503,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.501783
18751,validation_extract,ML00003503_frag_4,ML00003503,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.501979
18752,validation_extract,ML00003503_frag_5,ML00003503,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.502177
18753,validation_extract,ML00003503_frag_6,ML00003503,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.502370
18754,validation_extract,ML00003503_frag_7,ML00003503,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.502565
18755,validation_extract,ML00003503_frag_8,ML00003503,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.502771
18756,validation_extract,ML00003503_frag_9,ML00003503,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.503138
18757,validation_extract,ML00003503_frag_10,ML00003503,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.503340
18758,validation_extract,ML00003503_frag_11,ML00003503,,13,[13*]OC(=O)Cc1ccccc1OC,*OC(=O)Cc1ccccc1OC,True,1,True,SINGLE,2026-03-19 06:56:54.503682
18759,validation_extract,ML00003503_frag_12,ML00003503,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.503880
18760,validation_extract,ML00003148_frag_0,ML00003148,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.570893
18761,validation_extract,ML00003148_frag_1,ML00003148,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.571151
18762,validation_extract,ML00003148_frag_2,ML00003148,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.571383
18763,validation_extract,ML00003148_frag_3,ML00003148,,7,[7*]=NOCCCc1cncc2ccccc12,*=NOCCCc1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:56:54.571824
18764,validation_extract,ML00003148_frag_4,ML00003148,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.572044
18765,validation_extract,ML00003148_frag_5,ML00003148,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.572256
18766,validation_extract,ML00003148_frag_6,ML00003148,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.572477
18767,validation_extract,ML00003148_frag_7,ML00003148,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.572884
18768,validation_extract,ML00003148_frag_8,ML00003148,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.573099
18769,validation_extract,ML00003148_frag_9,ML00003148,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.573313
18770,validation_extract,ML00003148_frag_10,ML00003148,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.573520
18771,validation_extract,ML00004332_frag_0,ML00004332,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.633670
18772,validation_extract,ML00004332_frag_1,ML00004332,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.633955
18773,validation_extract,ML00004332_frag_2,ML00004332,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.634204
18774,validation_extract,ML00004332_frag_3,ML00004332,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.634421
18775,validation_extract,ML00004332_frag_4,ML00004332,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.634628
18776,validation_extract,ML00004332_frag_5,ML00004332,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.634838
18777,validation_extract,ML00004332_frag_6,ML00004332,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.635055
18778,validation_extract,ML00004332_frag_7,ML00004332,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.635446
18779,validation_extract,ML00004332_frag_8,ML00004332,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.635661
18780,validation_extract,ML00004332_frag_9,ML00004332,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.635868
18781,validation_extract,ML00004332_frag_10,ML00004332,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.636073
18782,validation_extract,ML00007736_frag_0,ML00007736,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.692732
18783,validation_extract,ML00007736_frag_1,ML00007736,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.692927
18784,validation_extract,ML00001806_frag_0,ML00001806,CHEMBL556492,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.719088
18785,validation_extract,ML00001806_frag_1,ML00001806,CHEMBL556492,11,[11*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:56:54.719316
18786,validation_extract,ML00007358_frag_0,ML00007358,,3,[3*]C[C@@H](O)CCCCCCCCC,*C[C@@H](O)CCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:56:54.744714
18787,validation_extract,ML00007358_frag_1,ML00007358,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:54.744911
18788,validation_extract,ML00007358_frag_2,ML00007358,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.745075
18789,validation_extract,ML00007358_frag_3,ML00007358,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:56:54.745274
18790,validation_extract,ML00000103_frag_0,ML00000103,CHEMBL405863,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.780113
18791,validation_extract,ML00000103_frag_1,ML00000103,CHEMBL405863,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.780416
18792,validation_extract,ML00000103_frag_2,ML00000103,CHEMBL405863,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.780686
18793,validation_extract,ML00000103_frag_3,ML00000103,CHEMBL405863,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.780922
18794,validation_extract,ML00000103_frag_4,ML00000103,CHEMBL405863,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.781150
18795,validation_extract,ML00000103_frag_5,ML00000103,CHEMBL405863,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.781378
18796,validation_extract,ML00000103_frag_6,ML00000103,CHEMBL405863,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.781618
18797,validation_extract,ML00000103_frag_7,ML00000103,CHEMBL405863,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.782020
18798,validation_extract,ML00000103_frag_8,ML00000103,CHEMBL405863,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.782255
18799,validation_extract,ML00000103_frag_9,ML00000103,CHEMBL405863,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:54.782638
18800,validation_extract,ML00000103_frag_10,ML00000103,CHEMBL405863,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.782868
18801,validation_extract,ML00002165_frag_0,ML00002165,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.844259
18802,validation_extract,ML00002165_frag_1,ML00002165,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.844551
18803,validation_extract,ML00002165_frag_2,ML00002165,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.844796
18804,validation_extract,ML00002165_frag_3,ML00002165,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.845084
18805,validation_extract,ML00002165_frag_4,ML00002165,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.845331
18806,validation_extract,ML00002165_frag_5,ML00002165,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.845567
18807,validation_extract,ML00002165_frag_6,ML00002165,,10,[10*]OC(=O)NN(C)CCc1ccc(-c2ncccn2)s1,*OC(=O)NN(C)CCc1ccc(-c2ncccn2)s1,True,1,True,SINGLE,2026-03-19 06:56:54.846039
18808,validation_extract,ML00002165_frag_7,ML00002165,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.846421
18809,validation_extract,ML00002165_frag_8,ML00002165,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.846640
18810,validation_extract,ML00002165_frag_9,ML00002165,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.846854
18811,validation_extract,ML00002165_frag_10,ML00002165,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.847075
18812,validation_extract,ML00002243_frag_0,ML00002243,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.904859
18813,validation_extract,ML00002243_frag_1,ML00002243,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.905108
18814,validation_extract,ML00002243_frag_2,ML00002243,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.905343
18815,validation_extract,ML00002243_frag_3,ML00002243,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.905560
18816,validation_extract,ML00002243_frag_4,ML00002243,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.905770
18817,validation_extract,ML00002243_frag_5,ML00002243,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.905976
18818,validation_extract,ML00002243_frag_6,ML00002243,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:54.906399
18819,validation_extract,ML00002243_frag_7,ML00002243,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.906766
18820,validation_extract,ML00002243_frag_8,ML00002243,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.906991
18821,validation_extract,ML00002243_frag_9,ML00002243,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.907297
18822,validation_extract,ML00002243_frag_10,ML00002243,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.907548
18823,validation_extract,ML00002822_frag_0,ML00002822,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:54.963063
18824,validation_extract,ML00002822_frag_1,ML00002822,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.963331
18825,validation_extract,ML00002822_frag_2,ML00002822,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.963573
18826,validation_extract,ML00002822_frag_3,ML00002822,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.963789
18827,validation_extract,ML00002822_frag_4,ML00002822,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.963980
18828,validation_extract,ML00002822_frag_5,ML00002822,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.964182
18829,validation_extract,ML00002822_frag_6,ML00002822,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:54.964399
18830,validation_extract,ML00002822_frag_7,ML00002822,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:54.964760
18831,validation_extract,ML00002822_frag_8,ML00002822,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.964965
18832,validation_extract,ML00002822_frag_9,ML00002822,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:54.965167
18833,validation_extract,ML00002822_frag_10,ML00002822,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:54.965374
18834,validation_extract,ML00000242_frag_0,ML00000242,CHEMBL313587,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.020187
18835,validation_extract,ML00000242_frag_1,ML00000242,CHEMBL313587,11,[11*]=NOCC(=O)NC1CCCC1,*=NOCC(=O)NC1CCCC1,True,1,True,DOUBLE,2026-03-19 06:56:55.020537
18836,validation_extract,ML00002531_frag_0,ML00002531,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.047690
18837,validation_extract,ML00002531_frag_1,ML00002531,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.047928
18838,validation_extract,ML00002531_frag_2,ML00002531,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.048162
18839,validation_extract,ML00002531_frag_3,ML00002531,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.048397
18840,validation_extract,ML00002531_frag_4,ML00002531,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.048603
18841,validation_extract,ML00002531_frag_5,ML00002531,,10,[10*]OCC#Cc1ccc(-c2nnn(C)n2)s1,*OCC#Cc1ccc(-c2nnn(C)n2)s1,True,1,True,SINGLE,2026-03-19 06:56:55.049003
18842,validation_extract,ML00002531_frag_6,ML00002531,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.049385
18843,validation_extract,ML00002531_frag_7,ML00002531,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.049603
18844,validation_extract,ML00002531_frag_8,ML00002531,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.049817
18845,validation_extract,ML00002531_frag_9,ML00002531,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.050026
18846,validation_extract,ML00002531_frag_10,ML00002531,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:55.050237
18847,validation_extract,ML00001639_frag_0,ML00001639,CHEMBL380436,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.108593
18848,validation_extract,ML00001639_frag_1,ML00001639,CHEMBL380436,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.108866
18849,validation_extract,ML00001639_frag_2,ML00001639,CHEMBL380436,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.109116
18850,validation_extract,ML00001639_frag_3,ML00001639,CHEMBL380436,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.109351
18851,validation_extract,ML00001639_frag_4,ML00001639,CHEMBL380436,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.109577
18852,validation_extract,ML00001639_frag_5,ML00001639,CHEMBL380436,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.109809
18853,validation_extract,ML00001639_frag_6,ML00001639,CHEMBL380436,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.110051
18854,validation_extract,ML00001639_frag_7,ML00001639,CHEMBL380436,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.110281
18855,validation_extract,ML00001639_frag_8,ML00001639,CHEMBL380436,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.110524
18856,validation_extract,ML00001639_frag_9,ML00001639,CHEMBL380436,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.110936
18857,validation_extract,ML00001639_frag_10,ML00001639,CHEMBL380436,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.111178
18858,validation_extract,ML00001639_frag_11,ML00001639,CHEMBL380436,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:55.112126
18859,validation_extract,ML00001639_frag_12,ML00001639,CHEMBL380436,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.112407
18860,validation_extract,ML00009012_frag_0,ML00009012,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.183697
18861,validation_extract,ML00009012_frag_1,ML00009012,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.183904
18862,validation_extract,ML00009012_frag_2,ML00009012,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.184096
18863,validation_extract,ML00009012_frag_3,ML00009012,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.184296
18864,validation_extract,ML00009012_frag_4,ML00009012,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.184638
18865,validation_extract,ML00009012_frag_5,ML00009012,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.184860
18866,validation_extract,ML00009012_frag_6,ML00009012,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:55.185202
18867,validation_extract,ML00009012_frag_7,ML00009012,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.185530
18868,validation_extract,ML00009012_frag_8,ML00009012,,13,[13*]O[C@@H]1CC(OC)[C@@H](O)C(C)O1,*O[C@@H]1CC(OC)[C@@H](O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:55.185894
18869,validation_extract,ML00009012_frag_9,ML00009012,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.186094
18870,validation_extract,ML00004253_frag_0,ML00004253,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.246969
18871,validation_extract,ML00004253_frag_1,ML00004253,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.247206
18872,validation_extract,ML00004253_frag_2,ML00004253,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.247431
18873,validation_extract,ML00004253_frag_3,ML00004253,,5,[5*]OC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1N,*OC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1N,True,1,True,SINGLE,2026-03-19 06:56:55.247884
18874,validation_extract,ML00004253_frag_4,ML00004253,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.248106
18875,validation_extract,ML00004253_frag_5,ML00004253,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.248341
18876,validation_extract,ML00004253_frag_6,ML00004253,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.248723
18877,validation_extract,ML00004253_frag_7,ML00004253,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.248968
18878,validation_extract,ML00004253_frag_8,ML00004253,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.249203
18879,validation_extract,ML00004253_frag_9,ML00004253,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.249708
18880,validation_extract,ML00004253_frag_10,ML00004253,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.249961
18881,validation_extract,ML00004253_frag_11,ML00004253,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.250160
18882,validation_extract,ML00004253_frag_12,ML00004253,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.250453
18883,validation_extract,ML00009208_frag_0,ML00009208,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.334663
18884,validation_extract,ML00009208_frag_1,ML00009208,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.334896
18885,validation_extract,ML00009208_frag_2,ML00009208,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.335117
18886,validation_extract,ML00009208_frag_3,ML00009208,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.335469
18887,validation_extract,ML00009208_frag_4,ML00009208,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.335697
18888,validation_extract,ML00009208_frag_5,ML00009208,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.335928
18889,validation_extract,ML00009208_frag_6,ML00009208,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.336436
18890,validation_extract,ML00009208_frag_7,ML00009208,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.336667
18891,validation_extract,ML00009208_frag_8,ML00009208,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.336857
18892,validation_extract,ML00006963_frag_0,ML00006963,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.397237
18893,validation_extract,ML00006963_frag_1,ML00006963,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.397422
18894,validation_extract,ML00006963_frag_2,ML00006963,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.397582
18895,validation_extract,ML00006963_frag_3,ML00006963,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.397735
18896,validation_extract,ML00006963_frag_4,ML00006963,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.397887
18897,validation_extract,ML00006963_frag_5,ML00006963,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.398026
18898,validation_extract,ML00006963_frag_6,ML00006963,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.398170
18899,validation_extract,ML00006963_frag_7,ML00006963,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.398314
18900,validation_extract,ML00006963_frag_8,ML00006963,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.398458
18901,validation_extract,ML00004257_frag_0,ML00004257,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.446375
18902,validation_extract,ML00004257_frag_1,ML00004257,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.446628
18903,validation_extract,ML00004257_frag_2,ML00004257,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.446866
18904,validation_extract,ML00004257_frag_3,ML00004257,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.447067
18905,validation_extract,ML00004257_frag_4,ML00004257,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.447263
18906,validation_extract,ML00004257_frag_5,ML00004257,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.447457
18907,validation_extract,ML00004257_frag_6,ML00004257,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.447660
18908,validation_extract,ML00004257_frag_7,ML00004257,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.448015
18909,validation_extract,ML00004257_frag_8,ML00004257,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.448223
18910,validation_extract,ML00004257_frag_9,ML00004257,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.448417
18911,validation_extract,ML00003565_frag_0,ML00003565,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.499637
18912,validation_extract,ML00003565_frag_1,ML00003565,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.499883
18913,validation_extract,ML00003565_frag_2,ML00003565,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.500117
18914,validation_extract,ML00003565_frag_3,ML00003565,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.500317
18915,validation_extract,ML00003565_frag_4,ML00003565,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.500510
18916,validation_extract,ML00003565_frag_5,ML00003565,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.500704
18917,validation_extract,ML00003565_frag_6,ML00003565,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.500908
18918,validation_extract,ML00003565_frag_7,ML00003565,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.501261
18919,validation_extract,ML00003565_frag_8,ML00003565,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.501471
18920,validation_extract,ML00003565_frag_9,ML00003565,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.501661
18921,validation_extract,ML00001717_frag_0,ML00001717,CHEMBL3898203,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.550419
18922,validation_extract,ML00001717_frag_1,ML00001717,CHEMBL3898203,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.550599
18923,validation_extract,ML00001717_frag_2,ML00001717,CHEMBL3898203,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.550773
18924,validation_extract,ML00001717_frag_3,ML00001717,CHEMBL3898203,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.550934
18925,validation_extract,ML00001717_frag_4,ML00001717,CHEMBL3898203,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.551091
18926,validation_extract,ML00000208_frag_0,ML00000208,CHEMBL3736314,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.585360
18927,validation_extract,ML00000208_frag_1,ML00000208,CHEMBL3736314,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.585625
18928,validation_extract,ML00000208_frag_2,ML00000208,CHEMBL3736314,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.585885
18929,validation_extract,ML00000208_frag_3,ML00000208,CHEMBL3736314,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.586126
18930,validation_extract,ML00000208_frag_4,ML00000208,CHEMBL3736314,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.586357
18931,validation_extract,ML00000208_frag_5,ML00000208,CHEMBL3736314,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.586592
18932,validation_extract,ML00000208_frag_6,ML00000208,CHEMBL3736314,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2cccc(-c3cn(CCCCCCC(=O)NO)nn3)c2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2cccc(-c3cn(CCCCCCC(=O)NO)nn3)c2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.587244
18933,validation_extract,ML00000208_frag_7,ML00000208,CHEMBL3736314,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.587487
18934,validation_extract,ML00000208_frag_8,ML00000208,CHEMBL3736314,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.587718
18935,validation_extract,ML00000208_frag_9,ML00000208,CHEMBL3736314,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.587941
18936,validation_extract,ML00003624_frag_0,ML00003624,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.646885
18937,validation_extract,ML00003624_frag_1,ML00003624,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.647095
18938,validation_extract,ML00003624_frag_2,ML00003624,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.647289
18939,validation_extract,ML00003624_frag_3,ML00003624,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.647477
18940,validation_extract,ML00003624_frag_4,ML00003624,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:55.647686
18941,validation_extract,ML00003624_frag_5,ML00003624,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.647874
18942,validation_extract,ML00003624_frag_6,ML00003624,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.648062
18943,validation_extract,ML00003624_frag_7,ML00003624,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.648244
18944,validation_extract,ML00003624_frag_8,ML00003624,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:55.648569
18945,validation_extract,ML00003624_frag_9,ML00003624,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.648765
18946,validation_extract,ML00003624_frag_10,ML00003624,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:55.649075
18947,validation_extract,ML00003624_frag_11,ML00003624,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.649267
18948,validation_extract,ML00003807_frag_0,ML00003807,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.711902
18949,validation_extract,ML00003807_frag_1,ML00003807,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.712127
18950,validation_extract,ML00003807_frag_2,ML00003807,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.712333
18951,validation_extract,ML00003807_frag_3,ML00003807,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.712532
18952,validation_extract,ML00003807_frag_4,ML00003807,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.712729
18953,validation_extract,ML00003807_frag_5,ML00003807,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.712923
18954,validation_extract,ML00003807_frag_6,ML00003807,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.713117
18955,validation_extract,ML00003807_frag_7,ML00003807,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:56:55.713349
18956,validation_extract,ML00003807_frag_8,ML00003807,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.713541
18957,validation_extract,ML00003807_frag_9,ML00003807,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.713896
18958,validation_extract,ML00003807_frag_10,ML00003807,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.714095
18959,validation_extract,ML00003807_frag_11,ML00003807,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:55.714432
18960,validation_extract,ML00003807_frag_12,ML00003807,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.714629
18961,validation_extract,ML00008090_frag_0,ML00008090,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.777517
18962,validation_extract,ML00008090_frag_1,ML00008090,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.777674
18963,validation_extract,ML00008090_frag_2,ML00008090,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.777816
18964,validation_extract,ML00006223_frag_0,ML00006223,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.807528
18965,validation_extract,ML00006223_frag_1,ML00006223,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.807763
18966,validation_extract,ML00006223_frag_2,ML00006223,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.807980
18967,validation_extract,ML00006223_frag_3,ML00006223,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.808196
18968,validation_extract,ML00006223_frag_4,ML00006223,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.808407
18969,validation_extract,ML00006223_frag_5,ML00006223,,7,[7*]=NOC1CCCN(C/C=C\c2ccc(-c3ccccc3)cc2)C1,*=NOC1CCCN(C/C=C\c2ccc(-c3ccccc3)cc2)C1,True,1,True,DOUBLE,2026-03-19 06:56:55.808935
18970,validation_extract,ML00006223_frag_6,ML00006223,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.809157
18971,validation_extract,ML00006223_frag_7,ML00006223,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.809370
18972,validation_extract,ML00006223_frag_8,ML00006223,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.809598
18973,validation_extract,ML00006223_frag_9,ML00006223,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.809965
18974,validation_extract,ML00006223_frag_10,ML00006223,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.810190
18975,validation_extract,ML00006223_frag_11,ML00006223,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.810404
18976,validation_extract,ML00006223_frag_12,ML00006223,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.810614
18977,validation_extract,ML00003665_frag_0,ML00003665,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.882543
18978,validation_extract,ML00003665_frag_1,ML00003665,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.882761
18979,validation_extract,ML00003665_frag_2,ML00003665,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.882961
18980,validation_extract,ML00003665_frag_3,ML00003665,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:55.883157
18981,validation_extract,ML00003665_frag_4,ML00003665,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.883358
18982,validation_extract,ML00003665_frag_5,ML00003665,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.883552
18983,validation_extract,ML00003665_frag_6,ML00003665,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.883744
18984,validation_extract,ML00003665_frag_7,ML00003665,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.883934
18985,validation_extract,ML00003665_frag_8,ML00003665,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:55.884137
18986,validation_extract,ML00003665_frag_9,ML00003665,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:56:55.884510
18987,validation_extract,ML00003665_frag_10,ML00003665,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.884712
18988,validation_extract,ML00003665_frag_11,ML00003665,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:55.885051
18989,validation_extract,ML00003665_frag_12,ML00003665,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.885250
18990,validation_extract,ML00006624_frag_0,ML00006624,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.946738
18991,validation_extract,ML00006624_frag_1,ML00006624,,11,[11*]=NOC(=O)N1CCCCC1,*=NOC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:56:55.947052
18992,validation_extract,ML00002241_frag_0,ML00002241,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:55.974909
18993,validation_extract,ML00002241_frag_1,ML00002241,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.975133
18994,validation_extract,ML00002241_frag_2,ML00002241,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.975351
18995,validation_extract,ML00002241_frag_3,ML00002241,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.975560
18996,validation_extract,ML00002241_frag_4,ML00002241,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.975775
18997,validation_extract,ML00002241_frag_5,ML00002241,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.975980
18998,validation_extract,ML00002241_frag_6,ML00002241,,10,[10*]OC/C=C/c1cccc2cnccc12,*OC/C=C/c1cccc2cnccc12,True,1,True,SINGLE,2026-03-19 06:56:55.976378
18999,validation_extract,ML00002241_frag_7,ML00002241,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:55.976735
19000,validation_extract,ML00002241_frag_8,ML00002241,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.976952
19001,validation_extract,ML00002241_frag_9,ML00002241,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:55.977149
19002,validation_extract,ML00002241_frag_10,ML00002241,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:55.977351
19003,validation_extract,ML00004639_frag_0,ML00004639,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.033361
19004,validation_extract,ML00004639_frag_1,ML00004639,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.033646
19005,validation_extract,ML00004639_frag_2,ML00004639,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.033919
19006,validation_extract,ML00004639_frag_3,ML00004639,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.034148
19007,validation_extract,ML00004639_frag_4,ML00004639,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.034377
19008,validation_extract,ML00004639_frag_5,ML00004639,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.034607
19009,validation_extract,ML00004639_frag_6,ML00004639,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.034844
19010,validation_extract,ML00004639_frag_7,ML00004639,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.035227
19011,validation_extract,ML00004639_frag_8,ML00004639,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.035456
19012,validation_extract,ML00004639_frag_9,ML00004639,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:56.035821
19013,validation_extract,ML00004639_frag_10,ML00004639,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.036050
19014,validation_extract,ML00009011_frag_0,ML00009011,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.094032
19015,validation_extract,ML00009011_frag_1,ML00009011,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.094245
19016,validation_extract,ML00009011_frag_2,ML00009011,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.094441
19017,validation_extract,ML00009011_frag_3,ML00009011,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.094632
19018,validation_extract,ML00009011_frag_4,ML00009011,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.094824
19019,validation_extract,ML00009011_frag_5,ML00009011,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.095027
19020,validation_extract,ML00009011_frag_6,ML00009011,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.095216
19021,validation_extract,ML00009011_frag_7,ML00009011,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.095562
19022,validation_extract,ML00009011_frag_8,ML00009011,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.095757
19023,validation_extract,ML00009011_frag_9,ML00009011,,13,[13*]O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:56.096086
19024,validation_extract,ML00009011_frag_10,ML00009011,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.096279
19025,validation_extract,ML00002447_frag_0,ML00002447,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.152279
19026,validation_extract,ML00002447_frag_1,ML00002447,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.152499
19027,validation_extract,ML00002447_frag_2,ML00002447,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.152705
19028,validation_extract,ML00002447_frag_3,ML00002447,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.152907
19029,validation_extract,ML00002447_frag_4,ML00002447,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.153106
19030,validation_extract,ML00002447_frag_5,ML00002447,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.153303
19031,validation_extract,ML00002447_frag_6,ML00002447,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.153500
19032,validation_extract,ML00002447_frag_7,ML00002447,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.153695
19033,validation_extract,ML00002447_frag_8,ML00002447,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.153901
19034,validation_extract,ML00002447_frag_9,ML00002447,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.154302
19035,validation_extract,ML00002447_frag_10,ML00002447,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.154505
19036,validation_extract,ML00002447_frag_11,ML00002447,,13,[13*]OC(=O)Cc1ccccc1[N+](=O)[O-],*OC(=O)Cc1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:56:56.154851
19037,validation_extract,ML00002447_frag_12,ML00002447,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.155053
19038,validation_extract,ML00004830_frag_0,ML00004830,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.216981
19039,validation_extract,ML00004830_frag_1,ML00004830,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.217243
19040,validation_extract,ML00004830_frag_2,ML00004830,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.217490
19041,validation_extract,ML00004830_frag_3,ML00004830,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.217728
19042,validation_extract,ML00004830_frag_4,ML00004830,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.217968
19043,validation_extract,ML00004830_frag_5,ML00004830,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.218206
19044,validation_extract,ML00004830_frag_6,ML00004830,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.218444
19045,validation_extract,ML00004830_frag_7,ML00004830,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.218682
19046,validation_extract,ML00004830_frag_8,ML00004830,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.218932
19047,validation_extract,ML00004830_frag_9,ML00004830,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.219333
19048,validation_extract,ML00004830_frag_10,ML00004830,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.219579
19049,validation_extract,ML00004830_frag_11,ML00004830,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(Br)cc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(Br)cc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:56.220271
19050,validation_extract,ML00004830_frag_12,ML00004830,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.220526
19051,validation_extract,ML00007978_frag_0,ML00007978,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.280554
19052,validation_extract,ML00007978_frag_1,ML00007978,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.280711
19053,validation_extract,ML00007978_frag_2,ML00007978,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.280862
19054,validation_extract,ML00007978_frag_3,ML00007978,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.281006
19055,validation_extract,ML00007978_frag_4,ML00007978,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.281149
19056,validation_extract,ML00007978_frag_5,ML00007978,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.281286
19057,validation_extract,ML00000251_frag_0,ML00000251,CHEMBL84714,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.316814
19058,validation_extract,ML00000251_frag_1,ML00000251,CHEMBL84714,11,[11*]=NOCC(=O)NCC(=O)OC,*=NOCC(=O)NCC(=O)OC,True,1,True,DOUBLE,2026-03-19 06:56:56.317120
19059,validation_extract,ML00002642_frag_0,ML00002642,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.349934
19060,validation_extract,ML00002642_frag_1,ML00002642,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.350183
19061,validation_extract,ML00002642_frag_2,ML00002642,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.350418
19062,validation_extract,ML00002642_frag_3,ML00002642,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.350616
19063,validation_extract,ML00002642_frag_4,ML00002642,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.350809
19064,validation_extract,ML00002642_frag_5,ML00002642,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.351005
19065,validation_extract,ML00002642_frag_6,ML00002642,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.351208
19066,validation_extract,ML00002642_frag_7,ML00002642,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.351558
19067,validation_extract,ML00002642_frag_8,ML00002642,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.351758
19068,validation_extract,ML00002642_frag_9,ML00002642,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.351952
19069,validation_extract,ML00002627_frag_0,ML00002627,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.407889
19070,validation_extract,ML00002627_frag_1,ML00002627,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.408109
19071,validation_extract,ML00002627_frag_2,ML00002627,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.408308
19072,validation_extract,ML00002627_frag_3,ML00002627,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.408506
19073,validation_extract,ML00002627_frag_4,ML00002627,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.408699
19074,validation_extract,ML00002627_frag_5,ML00002627,,7,[7*]=NOC/C=C/c1ccc(OC)c(OC)c1,*=NOC/C=C/c1ccc(OC)c(OC)c1,True,1,True,DOUBLE,2026-03-19 06:56:56.409082
19075,validation_extract,ML00002627_frag_6,ML00002627,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.409282
19076,validation_extract,ML00002627_frag_7,ML00002627,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.409476
19077,validation_extract,ML00002627_frag_8,ML00002627,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.409685
19078,validation_extract,ML00002627_frag_9,ML00002627,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.410030
19079,validation_extract,ML00002627_frag_10,ML00002627,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.410229
19080,validation_extract,ML00002627_frag_11,ML00002627,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.410423
19081,validation_extract,ML00002627_frag_12,ML00002627,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.410613
19082,validation_extract,ML00006402_frag_0,ML00006402,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.472837
19083,validation_extract,ML00006402_frag_1,ML00006402,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.473072
19084,validation_extract,ML00006402_frag_2,ML00006402,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.473294
19085,validation_extract,ML00006402_frag_3,ML00006402,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.473512
19086,validation_extract,ML00006402_frag_4,ML00006402,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.473728
19087,validation_extract,ML00006402_frag_5,ML00006402,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:56.474106
19088,validation_extract,ML00006402_frag_6,ML00006402,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.474324
19089,validation_extract,ML00006402_frag_7,ML00006402,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.474538
19090,validation_extract,ML00006402_frag_8,ML00006402,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.474748
19091,validation_extract,ML00006402_frag_9,ML00006402,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.475117
19092,validation_extract,ML00006402_frag_10,ML00006402,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.475334
19093,validation_extract,ML00006402_frag_11,ML00006402,,13,[13*]OC(=O)CC1CCCCC1,*OC(=O)CC1CCCCC1,True,1,True,SINGLE,2026-03-19 06:56:56.475649
19094,validation_extract,ML00006402_frag_12,ML00006402,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.475862
19095,validation_extract,ML00001583_frag_0,ML00001583,CHEMBL3736113,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.537811
19096,validation_extract,ML00001583_frag_1,ML00001583,CHEMBL3736113,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.538062
19097,validation_extract,ML00001583_frag_2,ML00001583,CHEMBL3736113,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.538296
19098,validation_extract,ML00001583_frag_3,ML00001583,CHEMBL3736113,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.538527
19099,validation_extract,ML00001583_frag_4,ML00001583,CHEMBL3736113,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.538739
19100,validation_extract,ML00001583_frag_5,ML00001583,CHEMBL3736113,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.538961
19101,validation_extract,ML00001583_frag_6,ML00001583,CHEMBL3736113,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.539544
19102,validation_extract,ML00001583_frag_7,ML00001583,CHEMBL3736113,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.539768
19103,validation_extract,ML00001583_frag_8,ML00001583,CHEMBL3736113,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.539980
19104,validation_extract,ML00001583_frag_9,ML00001583,CHEMBL3736113,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.540189
19105,validation_extract,ML00005944_frag_0,ML00005944,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.592405
19106,validation_extract,ML00005944_frag_1,ML00005944,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.592684
19107,validation_extract,ML00005944_frag_2,ML00005944,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.592948
19108,validation_extract,ML00005944_frag_3,ML00005944,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.593168
19109,validation_extract,ML00005944_frag_4,ML00005944,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.593378
19110,validation_extract,ML00005944_frag_5,ML00005944,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.593585
19111,validation_extract,ML00005944_frag_6,ML00005944,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:56.593805
19112,validation_extract,ML00005944_frag_7,ML00005944,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.594171
19113,validation_extract,ML00005944_frag_8,ML00005944,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.594385
19114,validation_extract,ML00005944_frag_9,ML00005944,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.594593
19115,validation_extract,ML00005944_frag_10,ML00005944,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.594797
19116,validation_extract,ML00003166_frag_0,ML00003166,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.655247
19117,validation_extract,ML00003166_frag_1,ML00003166,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.655469
19118,validation_extract,ML00003166_frag_2,ML00003166,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.655673
19119,validation_extract,ML00003166_frag_3,ML00003166,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.655906
19120,validation_extract,ML00003166_frag_4,ML00003166,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:56.656151
19121,validation_extract,ML00003166_frag_5,ML00003166,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.656351
19122,validation_extract,ML00003166_frag_6,ML00003166,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.656550
19123,validation_extract,ML00003166_frag_7,ML00003166,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.656935
19124,validation_extract,ML00003166_frag_8,ML00003166,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.657141
19125,validation_extract,ML00003166_frag_9,ML00003166,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.657338
19126,validation_extract,ML00003166_frag_10,ML00003166,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.657533
19127,validation_extract,ML00006731_frag_0,ML00006731,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.717761
19128,validation_extract,ML00006731_frag_1,ML00006731,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.717945
19129,validation_extract,ML00008505_frag_0,ML00008505,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.742083
19130,validation_extract,ML00008505_frag_1,ML00008505,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.742251
19131,validation_extract,ML00008505_frag_2,ML00008505,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.742406
19132,validation_extract,ML00002888_frag_0,ML00002888,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.771212
19133,validation_extract,ML00002888_frag_1,ML00002888,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.771449
19134,validation_extract,ML00002888_frag_2,ML00002888,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.771673
19135,validation_extract,ML00002888_frag_3,ML00002888,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.771881
19136,validation_extract,ML00002888_frag_4,ML00002888,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.772087
19137,validation_extract,ML00002888_frag_5,ML00002888,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.772291
19138,validation_extract,ML00002888_frag_6,ML00002888,,10,[10*]OC(=O)NCc1ccc(-c2ccccn2)cc1,*OC(=O)NCc1ccc(-c2ccccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:56.772704
19139,validation_extract,ML00002888_frag_7,ML00002888,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.773064
19140,validation_extract,ML00002888_frag_8,ML00002888,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.773276
19141,validation_extract,ML00002888_frag_9,ML00002888,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.773481
19142,validation_extract,ML00002888_frag_10,ML00002888,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.773680
19143,validation_extract,ML00007447_frag_0,ML00007447,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.827165
19144,validation_extract,ML00007447_frag_1,ML00007447,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.827350
19145,validation_extract,ML00009115_frag_0,ML00009115,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.856011
19146,validation_extract,ML00009115_frag_1,ML00009115,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.856272
19147,validation_extract,ML00009115_frag_2,ML00009115,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.856733
19148,validation_extract,ML00009115_frag_3,ML00009115,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.856970
19149,validation_extract,ML00009115_frag_4,ML00009115,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.857178
19150,validation_extract,ML00009115_frag_5,ML00009115,,7,[7*]N,*N,True,1,True,SINGLE,2026-03-19 06:56:56.857515
19151,validation_extract,ML00009115_frag_6,ML00009115,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.857735
19152,validation_extract,ML00009115_frag_7,ML00009115,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.857916
19153,validation_extract,ML00009115_frag_8,ML00009115,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.858269
19154,validation_extract,ML00009115_frag_9,ML00009115,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.858452
19155,validation_extract,ML00009115_frag_10,ML00009115,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.858658
19156,validation_extract,ML00000166_frag_0,ML00000166,CHEMBL1801948,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.914785
19157,validation_extract,ML00000166_frag_1,ML00000166,CHEMBL1801948,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.914971
19158,validation_extract,ML00000166_frag_2,ML00000166,CHEMBL1801948,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.915154
19159,validation_extract,ML00000166_frag_3,ML00000166,CHEMBL1801948,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:56.915305
19160,validation_extract,ML00007497_frag_0,ML00007497,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.945299
19161,validation_extract,ML00007497_frag_1,ML00007497,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.945478
19162,validation_extract,ML00004756_frag_0,ML00004756,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:56.982952
19163,validation_extract,ML00004756_frag_1,ML00004756,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.983223
19164,validation_extract,ML00004756_frag_2,ML00004756,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.983479
19165,validation_extract,ML00004756_frag_3,ML00004756,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:56.983720
19166,validation_extract,ML00004756_frag_4,ML00004756,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.983952
19167,validation_extract,ML00004756_frag_5,ML00004756,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.984186
19168,validation_extract,ML00004756_frag_6,ML00004756,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:56.984681
19169,validation_extract,ML00004756_frag_7,ML00004756,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:56.985075
19170,validation_extract,ML00004756_frag_8,ML00004756,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.985313
19171,validation_extract,ML00004756_frag_9,ML00004756,,13,[13*]OC(=O)Nc1ccc(F)cc1,*OC(=O)Nc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:56:56.985685
19172,validation_extract,ML00004756_frag_10,ML00004756,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:56.985919
19173,validation_extract,ML00007119_frag_0,ML00007119,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.041894
19174,validation_extract,ML00007119_frag_1,ML00007119,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.042107
19175,validation_extract,ML00000306_frag_0,ML00000306,CHEMBL1357195,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.069578
19176,validation_extract,ML00000306_frag_1,ML00000306,CHEMBL1357195,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.069794
19177,validation_extract,ML00000306_frag_2,ML00000306,CHEMBL1357195,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.069987
19178,validation_extract,ML00000306_frag_3,ML00000306,CHEMBL1357195,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.070178
19179,validation_extract,ML00000306_frag_4,ML00000306,CHEMBL1357195,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.070369
19180,validation_extract,ML00000306_frag_5,ML00000306,CHEMBL1357195,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.070568
19181,validation_extract,ML00000306_frag_6,ML00000306,CHEMBL1357195,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.070916
19182,validation_extract,ML00000306_frag_7,ML00000306,CHEMBL1357195,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.071109
19183,validation_extract,ML00000306_frag_8,ML00000306,CHEMBL1357195,13,[13*]O[C@@H]1C[C@H](OC)[C@H](O)[C@H](C)O1,*O[C@@H]1C[C@H](OC)[C@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:57.071431
19184,validation_extract,ML00000306_frag_9,ML00000306,CHEMBL1357195,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.071619
19185,validation_extract,ML00006358_frag_0,ML00006358,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.123793
19186,validation_extract,ML00006358_frag_1,ML00006358,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.124071
19187,validation_extract,ML00006358_frag_2,ML00006358,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.124334
19188,validation_extract,ML00006358_frag_3,ML00006358,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.124551
19189,validation_extract,ML00006358_frag_4,ML00006358,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.124760
19190,validation_extract,ML00006358_frag_5,ML00006358,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.124970
19191,validation_extract,ML00006358_frag_6,ML00006358,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.125194
19192,validation_extract,ML00006358_frag_7,ML00006358,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.125561
19193,validation_extract,ML00006358_frag_8,ML00006358,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.125778
19194,validation_extract,ML00006358_frag_9,ML00006358,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.125986
19195,validation_extract,ML00006358_frag_10,ML00006358,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.126192
19196,validation_extract,ML00009620_frag_0,ML00009620,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.181296
19197,validation_extract,ML00009620_frag_1,ML00009620,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.181510
19198,validation_extract,ML00009620_frag_2,ML00009620,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.181707
19199,validation_extract,ML00009620_frag_3,ML00009620,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.181909
19200,validation_extract,ML00009620_frag_4,ML00009620,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.182099
19201,validation_extract,ML00009620_frag_5,ML00009620,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.182290
19202,validation_extract,ML00009620_frag_6,ML00009620,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.182477
19203,validation_extract,ML00009620_frag_7,ML00009620,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.182662
19204,validation_extract,ML00009620_frag_8,ML00009620,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.182860
19205,validation_extract,ML00009620_frag_9,ML00009620,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.183209
19206,validation_extract,ML00009620_frag_10,ML00009620,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.183400
19207,validation_extract,ML00009620_frag_11,ML00009620,,13,[13*]OC(=O)NCc1ccco1,*OC(=O)NCc1ccco1,True,1,True,SINGLE,2026-03-19 06:56:57.183714
19208,validation_extract,ML00009620_frag_12,ML00009620,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.183902
19209,validation_extract,ML00007729_frag_0,ML00007729,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.243248
19210,validation_extract,ML00007729_frag_1,ML00007729,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.243417
19211,validation_extract,ML00007729_frag_2,ML00007729,,6,[6*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:57.243576
19212,validation_extract,ML00007729_frag_3,ML00007729,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.243742
19213,validation_extract,ML00000935_frag_0,ML00000935,CHEMBL275251,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.276738
19214,validation_extract,ML00000935_frag_1,ML00000935,CHEMBL275251,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.277004
19215,validation_extract,ML00000935_frag_2,ML00000935,CHEMBL275251,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.277253
19216,validation_extract,ML00000935_frag_3,ML00000935,CHEMBL275251,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.277470
19217,validation_extract,ML00000935_frag_4,ML00000935,CHEMBL275251,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.277688
19218,validation_extract,ML00000935_frag_5,ML00000935,CHEMBL275251,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.277900
19219,validation_extract,ML00000935_frag_6,ML00000935,CHEMBL275251,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.278122
19220,validation_extract,ML00000935_frag_7,ML00000935,CHEMBL275251,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.278518
19221,validation_extract,ML00000935_frag_8,ML00000935,CHEMBL275251,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.278736
19222,validation_extract,ML00000935_frag_9,ML00000935,CHEMBL275251,13,[13*]OC(=O)N1CCOCC1,*OC(=O)N1CCOCC1,True,1,True,SINGLE,2026-03-19 06:56:57.279044
19223,validation_extract,ML00000935_frag_10,ML00000935,CHEMBL275251,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.279258
19224,validation_extract,ML00007385_frag_0,ML00007385,,3,[3*]CC(OC)C(C)Cc1csc(C)n1,*CC(OC)C(C)Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:56:57.345864
19225,validation_extract,ML00007385_frag_1,ML00007385,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.346057
19226,validation_extract,ML00007385_frag_2,ML00007385,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.346235
19227,validation_extract,ML00007385_frag_3,ML00007385,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.346400
19228,validation_extract,ML00007385_frag_4,ML00007385,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.346563
19229,validation_extract,ML00007385_frag_5,ML00007385,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.346727
19230,validation_extract,ML00007385_frag_6,ML00007385,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.346889
19231,validation_extract,ML00007385_frag_7,ML00007385,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.347047
19232,validation_extract,ML00007385_frag_8,ML00007385,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.347206
19233,validation_extract,ML00002886_frag_0,ML00002886,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.394700
19234,validation_extract,ML00002886_frag_1,ML00002886,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.394935
19235,validation_extract,ML00002886_frag_2,ML00002886,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.395157
19236,validation_extract,ML00002886_frag_3,ML00002886,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.395366
19237,validation_extract,ML00002886_frag_4,ML00002886,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.395570
19238,validation_extract,ML00002886_frag_5,ML00002886,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.395783
19239,validation_extract,ML00002886_frag_6,ML00002886,,10,[10*]OC(=O)NC/C=C/c1ccc2ncccc2c1,*OC(=O)NC/C=C/c1ccc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:56:57.396215
19240,validation_extract,ML00002886_frag_7,ML00002886,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.396578
19241,validation_extract,ML00002886_frag_8,ML00002886,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.396790
19242,validation_extract,ML00002886_frag_9,ML00002886,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.396996
19243,validation_extract,ML00002886_frag_10,ML00002886,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.397196
19244,validation_extract,ML00002271_frag_0,ML00002271,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.451097
19245,validation_extract,ML00002271_frag_1,ML00002271,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.451315
19246,validation_extract,ML00002271_frag_2,ML00002271,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.451519
19247,validation_extract,ML00002271_frag_3,ML00002271,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.451717
19248,validation_extract,ML00002271_frag_4,ML00002271,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.451912
19249,validation_extract,ML00002271_frag_5,ML00002271,,7,[7*]=NOC/C=C/c1cncc2ccccc12,*=NOC/C=C/c1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:56:57.452327
19250,validation_extract,ML00002271_frag_6,ML00002271,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.452536
19251,validation_extract,ML00002271_frag_7,ML00002271,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.452735
19252,validation_extract,ML00002271_frag_8,ML00002271,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.452942
19253,validation_extract,ML00002271_frag_9,ML00002271,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.453296
19254,validation_extract,ML00002271_frag_10,ML00002271,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.453505
19255,validation_extract,ML00002271_frag_11,ML00002271,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.453701
19256,validation_extract,ML00002271_frag_12,ML00002271,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.453894
19257,validation_extract,ML00003482_frag_0,ML00003482,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.513979
19258,validation_extract,ML00003482_frag_1,ML00003482,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.514217
19259,validation_extract,ML00003482_frag_2,ML00003482,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.514444
19260,validation_extract,ML00003482_frag_3,ML00003482,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.514638
19261,validation_extract,ML00003482_frag_4,ML00003482,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.514829
19262,validation_extract,ML00003482_frag_5,ML00003482,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.515018
19263,validation_extract,ML00003482_frag_6,ML00003482,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.515217
19264,validation_extract,ML00003482_frag_7,ML00003482,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.515561
19265,validation_extract,ML00003482_frag_8,ML00003482,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.515755
19266,validation_extract,ML00003482_frag_9,ML00003482,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.515943
19267,validation_extract,ML00003482_frag_10,ML00003482,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.516128
19268,validation_extract,ML00007893_frag_0,ML00007893,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.568711
19269,validation_extract,ML00007893_frag_1,ML00007893,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.568875
19270,validation_extract,ML00007893_frag_2,ML00007893,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.569027
19271,validation_extract,ML00007893_frag_3,ML00007893,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.569178
19272,validation_extract,ML00001062_frag_0,ML00001062,CHEMBL3919867,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.598955
19273,validation_extract,ML00001062_frag_1,ML00001062,CHEMBL3919867,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.599108
19274,validation_extract,ML00001062_frag_2,ML00001062,CHEMBL3919867,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.599251
19275,validation_extract,ML00001408_frag_0,ML00001408,CHEMBL1256542,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.628455
19276,validation_extract,ML00001408_frag_1,ML00001408,CHEMBL1256542,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.628665
19277,validation_extract,ML00001408_frag_2,ML00001408,CHEMBL1256542,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.628863
19278,validation_extract,ML00001408_frag_3,ML00001408,CHEMBL1256542,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.629066
19279,validation_extract,ML00001408_frag_4,ML00001408,CHEMBL1256542,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.629262
19280,validation_extract,ML00001408_frag_5,ML00001408,CHEMBL1256542,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.629456
19281,validation_extract,ML00001408_frag_6,ML00001408,CHEMBL1256542,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.629642
19282,validation_extract,ML00001408_frag_7,ML00001408,CHEMBL1256542,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.629833
19283,validation_extract,ML00001408_frag_8,ML00001408,CHEMBL1256542,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.630018
19284,validation_extract,ML00001408_frag_9,ML00001408,CHEMBL1256542,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCO)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCO)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.630385
19285,validation_extract,ML00001408_frag_10,ML00001408,CHEMBL1256542,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.630584
19286,validation_extract,ML00001408_frag_11,ML00001408,CHEMBL1256542,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:57.630921
19287,validation_extract,ML00001408_frag_12,ML00001408,CHEMBL1256542,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.631116
19288,validation_extract,ML00004328_frag_0,ML00004328,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.691919
19289,validation_extract,ML00004328_frag_1,ML00004328,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.692135
19290,validation_extract,ML00004328_frag_2,ML00004328,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.692336
19291,validation_extract,ML00004328_frag_3,ML00004328,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.692531
19292,validation_extract,ML00004328_frag_4,ML00004328,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.692725
19293,validation_extract,ML00004328_frag_5,ML00004328,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.692922
19294,validation_extract,ML00004328_frag_6,ML00004328,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.693112
19295,validation_extract,ML00004328_frag_7,ML00004328,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.693304
19296,validation_extract,ML00004328_frag_8,ML00004328,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.693505
19297,validation_extract,ML00004328_frag_9,ML00004328,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.693872
19298,validation_extract,ML00004328_frag_10,ML00004328,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.694083
19299,validation_extract,ML00004328_frag_11,ML00004328,,13,[13*]OC(=O)Cc1cccc([N+](=O)[O-])c1,*OC(=O)Cc1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:56:57.694424
19300,validation_extract,ML00004328_frag_12,ML00004328,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.694621
19301,validation_extract,ML00006787_frag_0,ML00006787,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.754779
19302,validation_extract,ML00006787_frag_1,ML00006787,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.754967
19303,validation_extract,ML00006787_frag_2,ML00006787,,8,[8*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:57.755175
19304,validation_extract,ML00006787_frag_3,ML00006787,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:56:57.755375
19305,validation_extract,ML00002119_frag_0,ML00002119,CHEMBL3577611,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.786280
19306,validation_extract,ML00002119_frag_1,ML00002119,CHEMBL3577611,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.786482
19307,validation_extract,ML00002119_frag_2,ML00002119,CHEMBL3577611,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.786669
19308,validation_extract,ML00002119_frag_3,ML00002119,CHEMBL3577611,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.786849
19309,validation_extract,ML00002119_frag_4,ML00002119,CHEMBL3577611,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.787028
19310,validation_extract,ML00002119_frag_5,ML00002119,CHEMBL3577611,7,[7*]=NOCc1cn(CCNC(=N)NC(=O)NC)nn1,*=NOCc1cn(CCNC(=N)NC(=O)NC)nn1,True,1,True,DOUBLE,2026-03-19 06:56:57.787418
19311,validation_extract,ML00002119_frag_6,ML00002119,CHEMBL3577611,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.787607
19312,validation_extract,ML00002119_frag_7,ML00002119,CHEMBL3577611,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.787788
19313,validation_extract,ML00002119_frag_8,ML00002119,CHEMBL3577611,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.787964
19314,validation_extract,ML00002119_frag_9,ML00002119,CHEMBL3577611,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.788139
19315,validation_extract,ML00002119_frag_10,ML00002119,CHEMBL3577611,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.788314
19316,validation_extract,ML00002119_frag_11,ML00002119,CHEMBL3577611,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.788489
19317,validation_extract,ML00002119_frag_12,ML00002119,CHEMBL3577611,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.788663
19318,validation_extract,ML00004364_frag_0,ML00004364,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.848778
19319,validation_extract,ML00004364_frag_1,ML00004364,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.849058
19320,validation_extract,ML00004364_frag_2,ML00004364,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.849300
19321,validation_extract,ML00004364_frag_3,ML00004364,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.849537
19322,validation_extract,ML00004364_frag_4,ML00004364,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.849771
19323,validation_extract,ML00004364_frag_5,ML00004364,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.850006
19324,validation_extract,ML00004364_frag_6,ML00004364,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.850239
19325,validation_extract,ML00004364_frag_7,ML00004364,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.850474
19326,validation_extract,ML00004364_frag_8,ML00004364,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.850719
19327,validation_extract,ML00004364_frag_9,ML00004364,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:57.851081
19328,validation_extract,ML00004364_frag_10,ML00004364,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.851320
19329,validation_extract,ML00004364_frag_11,ML00004364,,13,[13*]OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)C(C)O1,*OC1CC(C)(OC)C(O)(CN(C)Cc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:57.851931
19330,validation_extract,ML00004364_frag_12,ML00004364,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.852179
19331,validation_extract,ML00004326_frag_0,ML00004326,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.920496
19332,validation_extract,ML00004326_frag_1,ML00004326,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.920746
19333,validation_extract,ML00004326_frag_2,ML00004326,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.920983
19334,validation_extract,ML00004326_frag_3,ML00004326,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.921187
19335,validation_extract,ML00004326_frag_4,ML00004326,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.921385
19336,validation_extract,ML00004326_frag_5,ML00004326,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.921580
19337,validation_extract,ML00004326_frag_6,ML00004326,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.921788
19338,validation_extract,ML00004326_frag_7,ML00004326,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.922156
19339,validation_extract,ML00004326_frag_8,ML00004326,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.922362
19340,validation_extract,ML00004326_frag_9,ML00004326,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.922556
19341,validation_extract,ML00010576_frag_0,ML00010576,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:57.973367
19342,validation_extract,ML00010576_frag_1,ML00010576,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:57.973585
19343,validation_extract,ML00010576_frag_2,ML00010576,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.973767
19344,validation_extract,ML00010576_frag_3,ML00010576,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.973944
19345,validation_extract,ML00010576_frag_4,ML00010576,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.974117
19346,validation_extract,ML00010576_frag_5,ML00010576,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.974289
19347,validation_extract,ML00010576_frag_6,ML00010576,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:57.974472
19348,validation_extract,ML00010576_frag_7,ML00010576,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:57.974799
19349,validation_extract,ML00010576_frag_8,ML00010576,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.974978
19350,validation_extract,ML00010576_frag_9,ML00010576,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:57.975150
19351,validation_extract,ML00010576_frag_10,ML00010576,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:57.975321
19352,validation_extract,ML00007425_frag_0,ML00007425,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.028458
19353,validation_extract,ML00007425_frag_1,ML00007425,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.028641
19354,validation_extract,ML00007425_frag_2,ML00007425,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.028856
19355,validation_extract,ML00007425_frag_3,ML00007425,,12,[12*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:58.029018
19356,validation_extract,ML00007425_frag_4,ML00007425,,12,[12*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:56:58.029175
19357,validation_extract,ML00007425_frag_5,ML00007425,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.029333
19358,validation_extract,ML00007425_frag_6,ML00007425,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.029489
19359,validation_extract,ML00002001_frag_0,ML00002001,CHEMBL3577619,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.070627
19360,validation_extract,ML00002001_frag_1,ML00002001,CHEMBL3577619,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.070829
19361,validation_extract,ML00002001_frag_2,ML00002001,CHEMBL3577619,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.071015
19362,validation_extract,ML00002001_frag_3,ML00002001,CHEMBL3577619,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.071208
19363,validation_extract,ML00002001_frag_4,ML00002001,CHEMBL3577619,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.071398
19364,validation_extract,ML00002001_frag_5,ML00002001,CHEMBL3577619,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.071574
19365,validation_extract,ML00002001_frag_6,ML00002001,CHEMBL3577619,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.071747
19366,validation_extract,ML00002001_frag_7,ML00002001,CHEMBL3577619,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:56:58.071955
19367,validation_extract,ML00002001_frag_8,ML00002001,CHEMBL3577619,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.072132
19368,validation_extract,ML00002001_frag_9,ML00002001,CHEMBL3577619,13,[13*]OC(=O)NCCNC(=N)NC(=O)NC,*OC(=O)NCCNC(=N)NC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:58.072429
19369,validation_extract,ML00002001_frag_10,ML00002001,CHEMBL3577619,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.072611
19370,validation_extract,ML00007343_frag_0,ML00007343,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.124286
19371,validation_extract,ML00007343_frag_1,ML00007343,,7,[7*]NCCc1ccccc1,*NCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:56:58.124569
19372,validation_extract,ML00002395_frag_0,ML00002395,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.149984
19373,validation_extract,ML00002395_frag_1,ML00002395,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.150228
19374,validation_extract,ML00002395_frag_2,ML00002395,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.150464
19375,validation_extract,ML00002395_frag_3,ML00002395,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.150663
19376,validation_extract,ML00002395_frag_4,ML00002395,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.150857
19377,validation_extract,ML00002395_frag_5,ML00002395,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.151049
19378,validation_extract,ML00002395_frag_6,ML00002395,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:58.151252
19379,validation_extract,ML00002395_frag_7,ML00002395,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.151599
19380,validation_extract,ML00002395_frag_8,ML00002395,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.151798
19381,validation_extract,ML00002395_frag_9,ML00002395,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.151991
19382,validation_extract,ML00002395_frag_10,ML00002395,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.152181
19383,validation_extract,ML00009619_frag_0,ML00009619,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.211523
19384,validation_extract,ML00009619_frag_1,ML00009619,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.211743
19385,validation_extract,ML00009619_frag_2,ML00009619,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.211937
19386,validation_extract,ML00009619_frag_3,ML00009619,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.212128
19387,validation_extract,ML00009619_frag_4,ML00009619,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.212318
19388,validation_extract,ML00009619_frag_5,ML00009619,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:58.212528
19389,validation_extract,ML00009619_frag_6,ML00009619,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.212715
19390,validation_extract,ML00009619_frag_7,ML00009619,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.212902
19391,validation_extract,ML00009619_frag_8,ML00009619,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:58.213099
19392,validation_extract,ML00009619_frag_9,ML00009619,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.213455
19393,validation_extract,ML00009619_frag_10,ML00009619,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.213661
19394,validation_extract,ML00009619_frag_11,ML00009619,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:58.213989
19395,validation_extract,ML00009619_frag_12,ML00009619,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.214185
19396,validation_extract,ML00006260_frag_0,ML00006260,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.277105
19397,validation_extract,ML00006260_frag_1,ML00006260,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.277344
19398,validation_extract,ML00006260_frag_2,ML00006260,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.277574
19399,validation_extract,ML00006260_frag_3,ML00006260,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.277790
19400,validation_extract,ML00006260_frag_4,ML00006260,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.278004
19401,validation_extract,ML00006260_frag_5,ML00006260,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.278227
19402,validation_extract,ML00006260_frag_6,ML00006260,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.278446
19403,validation_extract,ML00006260_frag_7,ML00006260,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.278664
19404,validation_extract,ML00006260_frag_8,ML00006260,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:56:58.279130
19405,validation_extract,ML00006260_frag_9,ML00006260,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.279523
19406,validation_extract,ML00006260_frag_10,ML00006260,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.279764
19407,validation_extract,ML00006260_frag_11,ML00006260,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:58.280099
19408,validation_extract,ML00006260_frag_12,ML00006260,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.280306
19409,validation_extract,ML00002890_frag_0,ML00002890,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.344004
19410,validation_extract,ML00002890_frag_1,ML00002890,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.344253
19411,validation_extract,ML00002890_frag_2,ML00002890,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.344490
19412,validation_extract,ML00002890_frag_3,ML00002890,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:56:58.344735
19413,validation_extract,ML00002890_frag_4,ML00002890,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.345024
19414,validation_extract,ML00002890_frag_5,ML00002890,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.345287
19415,validation_extract,ML00002890_frag_6,ML00002890,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cccnn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:58.345807
19416,validation_extract,ML00002890_frag_7,ML00002890,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.346215
19417,validation_extract,ML00002890_frag_8,ML00002890,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.346470
19418,validation_extract,ML00002890_frag_9,ML00002890,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.346804
19419,validation_extract,ML00002890_frag_10,ML00002890,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.347035
19420,validation_extract,ML00002890_frag_11,ML00002890,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:56:58.347267
19421,validation_extract,ML00001841_frag_0,ML00001841,CHEMBL559732,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.405121
19422,validation_extract,ML00001841_frag_1,ML00001841,CHEMBL559732,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.405300
19423,validation_extract,ML00001841_frag_2,ML00001841,CHEMBL559732,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.405459
19424,validation_extract,ML00001841_frag_3,ML00001841,CHEMBL559732,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.405617
19425,validation_extract,ML00001349_frag_0,ML00001349,CHEMBL3577621,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.437899
19426,validation_extract,ML00001349_frag_1,ML00001349,CHEMBL3577621,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.438124
19427,validation_extract,ML00001349_frag_2,ML00001349,CHEMBL3577621,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.438319
19428,validation_extract,ML00001349_frag_3,ML00001349,CHEMBL3577621,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.438525
19429,validation_extract,ML00001349_frag_4,ML00001349,CHEMBL3577621,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.438727
19430,validation_extract,ML00001349_frag_5,ML00001349,CHEMBL3577621,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.438914
19431,validation_extract,ML00001349_frag_6,ML00001349,CHEMBL3577621,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.439098
19432,validation_extract,ML00001349_frag_7,ML00001349,CHEMBL3577621,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:56:58.439318
19433,validation_extract,ML00001349_frag_8,ML00001349,CHEMBL3577621,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.439506
19434,validation_extract,ML00001349_frag_9,ML00001349,CHEMBL3577621,13,[13*]OC(=O)NCCCCCNC(=N)NC(=O)NC,*OC(=O)NCCCCCNC(=N)NC(=O)NC,True,1,True,SINGLE,2026-03-19 06:56:58.439840
19435,validation_extract,ML00001349_frag_10,ML00001349,CHEMBL3577621,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.440030
19436,validation_extract,ML00009002_frag_0,ML00009002,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.495622
19437,validation_extract,ML00009002_frag_1,ML00009002,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.495839
19438,validation_extract,ML00009002_frag_2,ML00009002,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.496031
19439,validation_extract,ML00009002_frag_3,ML00009002,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.496216
19440,validation_extract,ML00009002_frag_4,ML00009002,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.496400
19441,validation_extract,ML00009002_frag_5,ML00009002,,8,[8*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:58.496583
19442,validation_extract,ML00009002_frag_6,ML00009002,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.496776
19443,validation_extract,ML00009002_frag_7,ML00009002,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.497146
19444,validation_extract,ML00009002_frag_8,ML00009002,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.497343
19445,validation_extract,ML00009002_frag_9,ML00009002,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:58.497667
19446,validation_extract,ML00009002_frag_10,ML00009002,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.497854
19447,validation_extract,ML00006661_frag_0,ML00006661,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.551974
19448,validation_extract,ML00006661_frag_1,ML00006661,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.552159
19449,validation_extract,ML00001554_frag_0,ML00001554,CHEMBL572998,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.578546
19450,validation_extract,ML00001554_frag_1,ML00001554,CHEMBL572998,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.578782
19451,validation_extract,ML00001554_frag_2,ML00001554,CHEMBL572998,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.579004
19452,validation_extract,ML00001554_frag_3,ML00001554,CHEMBL572998,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.579222
19453,validation_extract,ML00001554_frag_4,ML00001554,CHEMBL572998,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.579437
19454,validation_extract,ML00001554_frag_5,ML00001554,CHEMBL572998,7,[7*]OCc1ccc(C(=O)NC)cc1,*OCc1ccc(C(=O)NC)cc1,True,1,True,SINGLE,2026-03-19 06:56:58.579801
19455,validation_extract,ML00001554_frag_6,ML00001554,CHEMBL572998,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.580030
19456,validation_extract,ML00001554_frag_7,ML00001554,CHEMBL572998,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.580253
19457,validation_extract,ML00001554_frag_8,ML00001554,CHEMBL572998,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.580479
19458,validation_extract,ML00001554_frag_9,ML00001554,CHEMBL572998,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.580867
19459,validation_extract,ML00001554_frag_10,ML00001554,CHEMBL572998,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.581089
19460,validation_extract,ML00001554_frag_11,ML00001554,CHEMBL572998,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:58.581454
19461,validation_extract,ML00001554_frag_12,ML00001554,CHEMBL572998,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.581675
19462,validation_extract,ML00002904_frag_0,ML00002904,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.643739
19463,validation_extract,ML00002904_frag_1,ML00002904,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.643964
19464,validation_extract,ML00002904_frag_2,ML00002904,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.644171
19465,validation_extract,ML00002904_frag_3,ML00002904,,5,[5*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:58.644425
19466,validation_extract,ML00002904_frag_4,ML00002904,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.644634
19467,validation_extract,ML00002904_frag_5,ML00002904,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.644838
19468,validation_extract,ML00002904_frag_6,ML00002904,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.645036
19469,validation_extract,ML00002904_frag_7,ML00002904,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.645235
19470,validation_extract,ML00002904_frag_8,ML00002904,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.645430
19471,validation_extract,ML00002904_frag_9,ML00002904,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:56:58.645830
19472,validation_extract,ML00002904_frag_10,ML00002904,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.646041
19473,validation_extract,ML00002904_frag_11,ML00002904,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:58.646389
19474,validation_extract,ML00002904_frag_12,ML00002904,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.646594
19475,validation_extract,ML00002648_frag_0,ML00002648,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.718933
19476,validation_extract,ML00002648_frag_1,ML00002648,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.719152
19477,validation_extract,ML00002648_frag_2,ML00002648,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.719358
19478,validation_extract,ML00002648_frag_3,ML00002648,,5,[5*]OC(=O)NCCNC(=O)c1ccc(C)cc1,*OC(=O)NCCNC(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:56:58.719744
19479,validation_extract,ML00002648_frag_4,ML00002648,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.719954
19480,validation_extract,ML00002648_frag_5,ML00002648,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.720155
19481,validation_extract,ML00002648_frag_6,ML00002648,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.720355
19482,validation_extract,ML00002648_frag_7,ML00002648,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.720551
19483,validation_extract,ML00002648_frag_8,ML00002648,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:58.720757
19484,validation_extract,ML00002648_frag_9,ML00002648,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.721107
19485,validation_extract,ML00002648_frag_10,ML00002648,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.721313
19486,validation_extract,ML00002648_frag_11,ML00002648,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.721511
19487,validation_extract,ML00002648_frag_12,ML00002648,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.721704
19488,validation_extract,ML00001409_frag_0,ML00001409,CHEMBL1778047,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.784412
19489,validation_extract,ML00001409_frag_1,ML00001409,CHEMBL1778047,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.784625
19490,validation_extract,ML00001409_frag_2,ML00001409,CHEMBL1778047,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.784816
19491,validation_extract,ML00001409_frag_3,ML00001409,CHEMBL1778047,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.785011
19492,validation_extract,ML00001409_frag_4,ML00001409,CHEMBL1778047,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.785219
19493,validation_extract,ML00001409_frag_5,ML00001409,CHEMBL1778047,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.785420
19494,validation_extract,ML00001409_frag_6,ML00001409,CHEMBL1778047,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.785602
19495,validation_extract,ML00001409_frag_7,ML00001409,CHEMBL1778047,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.785806
19496,validation_extract,ML00001409_frag_8,ML00001409,CHEMBL1778047,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.786000
19497,validation_extract,ML00001409_frag_9,ML00001409,CHEMBL1778047,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCO)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCO)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.786393
19498,validation_extract,ML00001409_frag_10,ML00001409,CHEMBL1778047,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.786604
19499,validation_extract,ML00001409_frag_11,ML00001409,CHEMBL1778047,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:58.786950
19500,validation_extract,ML00001409_frag_12,ML00001409,CHEMBL1778047,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.787158
19501,validation_extract,ML00007655_frag_0,ML00007655,,3,[3*][C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:56:58.847935
19502,validation_extract,ML00007655_frag_1,ML00007655,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.848121
19503,validation_extract,ML00007655_frag_2,ML00007655,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.848300
19504,validation_extract,ML00007655_frag_3,ML00007655,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.848466
19505,validation_extract,ML00005534_frag_0,ML00005534,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.881489
19506,validation_extract,ML00005534_frag_1,ML00005534,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.881726
19507,validation_extract,ML00005534_frag_2,ML00005534,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.881945
19508,validation_extract,ML00005534_frag_3,ML00005534,,5,[5*]OC(=O)CCNC(=O)OC(C)(C)C,*OC(=O)CCNC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:56:58.882299
19509,validation_extract,ML00005534_frag_4,ML00005534,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.882522
19510,validation_extract,ML00005534_frag_5,ML00005534,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.882739
19511,validation_extract,ML00005534_frag_6,ML00005534,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.882954
19512,validation_extract,ML00005534_frag_7,ML00005534,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.883169
19513,validation_extract,ML00005534_frag_8,ML00005534,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.883379
19514,validation_extract,ML00005534_frag_9,ML00005534,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.883754
19515,validation_extract,ML00005534_frag_10,ML00005534,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.883977
19516,validation_extract,ML00005534_frag_11,ML00005534,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:58.884336
19517,validation_extract,ML00005534_frag_12,ML00005534,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.884554
19518,validation_extract,ML00007407_frag_0,ML00007407,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.946103
19519,validation_extract,ML00007407_frag_1,ML00007407,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.946305
19520,validation_extract,ML00009061_frag_0,ML00009061,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:58.978554
19521,validation_extract,ML00009061_frag_1,ML00009061,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.978761
19522,validation_extract,ML00009061_frag_2,ML00009061,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:58.978951
19523,validation_extract,ML00009061_frag_3,ML00009061,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.979154
19524,validation_extract,ML00009061_frag_4,ML00009061,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:56:58.979384
19525,validation_extract,ML00009061_frag_5,ML00009061,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.979569
19526,validation_extract,ML00009061_frag_6,ML00009061,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.979762
19527,validation_extract,ML00009061_frag_7,ML00009061,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:58.980121
19528,validation_extract,ML00009061_frag_8,ML00009061,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.980313
19529,validation_extract,ML00009061_frag_9,ML00009061,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:58.980519
19530,validation_extract,ML00009061_frag_10,ML00009061,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:58.980699
19531,validation_extract,ML00008776_frag_0,ML00008776,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.033748
19532,validation_extract,ML00009613_frag_0,ML00009613,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.056638
19533,validation_extract,ML00009613_frag_1,ML00009613,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.056851
19534,validation_extract,ML00009613_frag_2,ML00009613,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.057045
19535,validation_extract,ML00009613_frag_3,ML00009613,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.057236
19536,validation_extract,ML00009613_frag_4,ML00009613,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.057423
19537,validation_extract,ML00009613_frag_5,ML00009613,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.057610
19538,validation_extract,ML00009613_frag_6,ML00009613,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.057794
19539,validation_extract,ML00009613_frag_7,ML00009613,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.057980
19540,validation_extract,ML00009613_frag_8,ML00009613,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.058178
19541,validation_extract,ML00009613_frag_9,ML00009613,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.058524
19542,validation_extract,ML00009613_frag_10,ML00009613,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.058718
19543,validation_extract,ML00009613_frag_11,ML00009613,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:56:59.059036
19544,validation_extract,ML00009613_frag_12,ML00009613,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.059226
19545,validation_extract,ML00002128_frag_0,ML00002128,CHEMBL85583,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.119821
19546,validation_extract,ML00002128_frag_1,ML00002128,CHEMBL85583,11,[11*]=NOCC(=O)N1CCC(N2CCCCC2)CC1,*=NOCC(=O)N1CCC(N2CCCCC2)CC1,True,1,True,DOUBLE,2026-03-19 06:56:59.120223
19547,validation_extract,ML00004751_frag_0,ML00004751,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.148210
19548,validation_extract,ML00004751_frag_1,ML00004751,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.148467
19549,validation_extract,ML00004751_frag_2,ML00004751,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.148716
19550,validation_extract,ML00004751_frag_3,ML00004751,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.148950
19551,validation_extract,ML00004751_frag_4,ML00004751,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.149179
19552,validation_extract,ML00004751_frag_5,ML00004751,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.149407
19553,validation_extract,ML00004751_frag_6,ML00004751,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:56:59.149886
19554,validation_extract,ML00004751_frag_7,ML00004751,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.150271
19555,validation_extract,ML00004751_frag_8,ML00004751,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.150507
19556,validation_extract,ML00004751_frag_9,ML00004751,,13,[13*]OC(=O)N(C)c1ccncc1,*OC(=O)N(C)c1ccncc1,True,1,True,SINGLE,2026-03-19 06:56:59.150856
19557,validation_extract,ML00004751_frag_10,ML00004751,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.151086
19558,validation_extract,ML00002809_frag_0,ML00002809,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.205552
19559,validation_extract,ML00002809_frag_1,ML00002809,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.205813
19560,validation_extract,ML00002809_frag_2,ML00002809,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.206063
19561,validation_extract,ML00002809_frag_3,ML00002809,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.206270
19562,validation_extract,ML00002809_frag_4,ML00002809,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.206470
19563,validation_extract,ML00002809_frag_5,ML00002809,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.206670
19564,validation_extract,ML00002809_frag_6,ML00002809,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.206880
19565,validation_extract,ML00002809_frag_7,ML00002809,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.207237
19566,validation_extract,ML00002809_frag_8,ML00002809,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.207442
19567,validation_extract,ML00002809_frag_9,ML00002809,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.207641
19568,validation_extract,ML00002809_frag_10,ML00002809,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.207840
19569,validation_extract,ML00009019_frag_0,ML00009019,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.266922
19570,validation_extract,ML00009019_frag_1,ML00009019,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.267122
19571,validation_extract,ML00009019_frag_2,ML00009019,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.267320
19572,validation_extract,ML00009019_frag_3,ML00009019,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.267493
19573,validation_extract,ML00009019_frag_4,ML00009019,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.267674
19574,validation_extract,ML00009019_frag_5,ML00009019,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.267871
19575,validation_extract,ML00009019_frag_6,ML00009019,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:56:59.268160
19576,validation_extract,ML00009019_frag_7,ML00009019,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.268336
19577,validation_extract,ML00009019_frag_8,ML00009019,,13,[13*]OC1CC(OC)C(O)C(C)O1,*OC1CC(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:59.268627
19578,validation_extract,ML00009019_frag_9,ML00009019,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.268813
19579,validation_extract,ML00006932_frag_0,ML00006932,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.319517
19580,validation_extract,ML00006932_frag_1,ML00006932,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.319718
19581,validation_extract,ML00006932_frag_2,ML00006932,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.319892
19582,validation_extract,ML00006932_frag_3,ML00006932,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.320058
19583,validation_extract,ML00006932_frag_4,ML00006932,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.320221
19584,validation_extract,ML00006430_frag_0,ML00006430,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.356913
19585,validation_extract,ML00006430_frag_1,ML00006430,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.357154
19586,validation_extract,ML00006430_frag_2,ML00006430,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.357377
19587,validation_extract,ML00006430_frag_3,ML00006430,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.357594
19588,validation_extract,ML00006430_frag_4,ML00006430,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.357809
19589,validation_extract,ML00006430_frag_5,ML00006430,,7,[7*]n1ccc(O)c1C(=O)OC(C)(C)C,*n1ccc(O)c1C(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:56:59.358188
19590,validation_extract,ML00006430_frag_6,ML00006430,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.358408
19591,validation_extract,ML00006430_frag_7,ML00006430,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.358621
19592,validation_extract,ML00006430_frag_8,ML00006430,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.358833
19593,validation_extract,ML00006430_frag_9,ML00006430,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.359217
19594,validation_extract,ML00006430_frag_10,ML00006430,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.359441
19595,validation_extract,ML00006430_frag_11,ML00006430,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:59.359800
19596,validation_extract,ML00006430_frag_12,ML00006430,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.360018
19597,validation_extract,ML00003869_frag_0,ML00003869,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.424752
19598,validation_extract,ML00003869_frag_1,ML00003869,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.424979
19599,validation_extract,ML00003869_frag_2,ML00003869,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.425184
19600,validation_extract,ML00003869_frag_3,ML00003869,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.425387
19601,validation_extract,ML00003869_frag_4,ML00003869,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.425585
19602,validation_extract,ML00003869_frag_5,ML00003869,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.425781
19603,validation_extract,ML00003869_frag_6,ML00003869,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.425985
19604,validation_extract,ML00003869_frag_7,ML00003869,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.426181
19605,validation_extract,ML00003869_frag_8,ML00003869,,10,[10*]OC/C=N/OC,*OC/C=N/OC,True,1,True,SINGLE,2026-03-19 06:56:59.426443
19606,validation_extract,ML00003869_frag_9,ML00003869,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.426800
19607,validation_extract,ML00003869_frag_10,ML00003869,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.427006
19608,validation_extract,ML00003869_frag_11,ML00003869,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:59.427354
19609,validation_extract,ML00003869_frag_12,ML00003869,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.427557
19610,validation_extract,ML00000441_frag_0,ML00000441,CHEMBL275935,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.490827
19611,validation_extract,ML00000441_frag_1,ML00000441,CHEMBL275935,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.491101
19612,validation_extract,ML00000441_frag_2,ML00000441,CHEMBL275935,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.491359
19613,validation_extract,ML00000441_frag_3,ML00000441,CHEMBL275935,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.491585
19614,validation_extract,ML00000441_frag_4,ML00000441,CHEMBL275935,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.491805
19615,validation_extract,ML00000441_frag_5,ML00000441,CHEMBL275935,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.492024
19616,validation_extract,ML00000441_frag_6,ML00000441,CHEMBL275935,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.492255
19617,validation_extract,ML00000441_frag_7,ML00000441,CHEMBL275935,11,[11*]OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.492692
19618,validation_extract,ML00000441_frag_8,ML00000441,CHEMBL275935,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.492921
19619,validation_extract,ML00000441_frag_9,ML00000441,CHEMBL275935,13,[13*]OC(=O)N1C(=O)OC[C@@H]1C,*OC(=O)N1C(=O)OC[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:56:59.493262
19620,validation_extract,ML00000441_frag_10,ML00000441,CHEMBL275935,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.493488
19621,validation_extract,ML00008344_frag_0,ML00008344,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.546344
19622,validation_extract,ML00008344_frag_1,ML00008344,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.546512
19623,validation_extract,ML00004733_frag_0,ML00004733,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.572929
19624,validation_extract,ML00004733_frag_1,ML00004733,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.573175
19625,validation_extract,ML00004733_frag_2,ML00004733,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.573405
19626,validation_extract,ML00004733_frag_3,ML00004733,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.573632
19627,validation_extract,ML00004733_frag_4,ML00004733,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.573852
19628,validation_extract,ML00004733_frag_5,ML00004733,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.574074
19629,validation_extract,ML00004733_frag_6,ML00004733,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.574297
19630,validation_extract,ML00004733_frag_7,ML00004733,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.574518
19631,validation_extract,ML00004733_frag_8,ML00004733,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.574753
19632,validation_extract,ML00004733_frag_9,ML00004733,,11,[11*]OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)C1O,*OC1OC(C)CC(N(C)Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)C1O,True,1,True,SINGLE,2026-03-19 06:56:59.575314
19633,validation_extract,ML00004733_frag_10,ML00004733,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.575552
19634,validation_extract,ML00004733_frag_11,ML00004733,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:56:59.575897
19635,validation_extract,ML00004733_frag_12,ML00004733,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.576130
19636,validation_extract,ML00006417_frag_0,ML00006417,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.639336
19637,validation_extract,ML00006417_frag_1,ML00006417,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.639573
19638,validation_extract,ML00006417_frag_2,ML00006417,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.639795
19639,validation_extract,ML00006417_frag_3,ML00006417,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.640012
19640,validation_extract,ML00006417_frag_4,ML00006417,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.640224
19641,validation_extract,ML00006417_frag_5,ML00006417,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.640439
19642,validation_extract,ML00006417_frag_6,ML00006417,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.640650
19643,validation_extract,ML00006417_frag_7,ML00006417,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.640861
19644,validation_extract,ML00006417_frag_8,ML00006417,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.641086
19645,validation_extract,ML00006417_frag_9,ML00006417,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.641458
19646,validation_extract,ML00006417_frag_10,ML00006417,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.641677
19647,validation_extract,ML00006417_frag_11,ML00006417,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:56:59.642177
19648,validation_extract,ML00006417_frag_12,ML00006417,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.642401
19649,validation_extract,ML00005852_frag_0,ML00005852,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.704733
19650,validation_extract,ML00005852_frag_1,ML00005852,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:56:59.704978
19651,validation_extract,ML00005852_frag_2,ML00005852,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.705280
19652,validation_extract,ML00005852_frag_3,ML00005852,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.705489
19653,validation_extract,ML00005852_frag_4,ML00005852,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.705696
19654,validation_extract,ML00005852_frag_5,ML00005852,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.705902
19655,validation_extract,ML00005852_frag_6,ML00005852,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.706119
19656,validation_extract,ML00005852_frag_7,ML00005852,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.706486
19657,validation_extract,ML00005852_frag_8,ML00005852,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.706698
19658,validation_extract,ML00005852_frag_9,ML00005852,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.706902
19659,validation_extract,ML00005852_frag_10,ML00005852,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.707106
19660,validation_extract,ML00006739_frag_0,ML00006739,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.759794
19661,validation_extract,ML00006739_frag_1,ML00006739,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.759986
19662,validation_extract,ML00002168_frag_0,ML00002168,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.785850
19663,validation_extract,ML00002168_frag_1,ML00002168,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.786149
19664,validation_extract,ML00002168_frag_2,ML00002168,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.786359
19665,validation_extract,ML00002168_frag_3,ML00002168,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.786564
19666,validation_extract,ML00002168_frag_4,ML00002168,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.786766
19667,validation_extract,ML00002168_frag_5,ML00002168,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:56:59.786977
19668,validation_extract,ML00002168_frag_6,ML00002168,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.787335
19669,validation_extract,ML00002168_frag_7,ML00002168,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.787541
19670,validation_extract,ML00002168_frag_8,ML00002168,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.787743
19671,validation_extract,ML00002168_frag_9,ML00002168,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.787940
19672,validation_extract,ML00001876_frag_0,ML00001876,CHEMBL4082892,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.844187
19673,validation_extract,ML00001876_frag_1,ML00001876,CHEMBL4082892,7,[7*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:56:59.844359
19674,validation_extract,ML00001876_frag_2,ML00001876,CHEMBL4082892,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.844515
19675,validation_extract,ML00001876_frag_3,ML00001876,CHEMBL4082892,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.844665
19676,validation_extract,ML00001837_frag_0,ML00001837,CHEMBL561866,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.874791
19677,validation_extract,ML00001837_frag_1,ML00001837,CHEMBL561866,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.874973
19678,validation_extract,ML00008358_frag_0,ML00008358,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.898765
19679,validation_extract,ML00008358_frag_1,ML00008358,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.898934
19680,validation_extract,ML00008358_frag_2,ML00008358,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.899095
19681,validation_extract,ML00007438_frag_0,ML00007438,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.925961
19682,validation_extract,ML00007438_frag_1,ML00007438,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:56:59.926138
19683,validation_extract,ML00005780_frag_0,ML00005780,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:56:59.951560
19684,validation_extract,ML00005780_frag_1,ML00005780,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.951789
19685,validation_extract,ML00005780_frag_2,ML00005780,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.951997
19686,validation_extract,ML00005780_frag_3,ML00005780,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.952206
19687,validation_extract,ML00005780_frag_4,ML00005780,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.952410
19688,validation_extract,ML00005780_frag_5,ML00005780,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:56:59.952768
19689,validation_extract,ML00005780_frag_6,ML00005780,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.952979
19690,validation_extract,ML00005780_frag_7,ML00005780,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.953184
19691,validation_extract,ML00005780_frag_8,ML00005780,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:56:59.953388
19692,validation_extract,ML00005780_frag_9,ML00005780,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:56:59.953749
19693,validation_extract,ML00005780_frag_10,ML00005780,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.953958
19694,validation_extract,ML00005780_frag_11,ML00005780,,13,[13*]OC(=O)Cc1ccc[nH]1,*OC(=O)Cc1ccc[nH]1,True,1,True,SINGLE,2026-03-19 06:56:59.954267
19695,validation_extract,ML00005780_frag_12,ML00005780,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:56:59.954474
19696,validation_extract,ML00010220_frag_0,ML00010220,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:57:00.014430
19697,validation_extract,ML00010220_frag_1,ML00010220,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.014613
19698,validation_extract,ML00010220_frag_2,ML00010220,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.014796
19699,validation_extract,ML00010220_frag_3,ML00010220,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.014961
19700,validation_extract,ML00010220_frag_4,ML00010220,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.015129
19701,validation_extract,ML00010220_frag_5,ML00010220,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.015450
19702,validation_extract,ML00010220_frag_6,ML00010220,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.015621
19703,validation_extract,ML00010220_frag_7,ML00010220,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.015792
19704,validation_extract,ML00010220_frag_8,ML00010220,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.015952
19705,validation_extract,ML00002762_frag_0,ML00002762,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.064525
19706,validation_extract,ML00002762_frag_1,ML00002762,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:57:00.064771
19707,validation_extract,ML00002762_frag_2,ML00002762,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.065065
19708,validation_extract,ML00002762_frag_3,ML00002762,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.065275
19709,validation_extract,ML00002762_frag_4,ML00002762,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.065479
19710,validation_extract,ML00002762_frag_5,ML00002762,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.065680
19711,validation_extract,ML00002762_frag_6,ML00002762,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.065893
19712,validation_extract,ML00002762_frag_7,ML00002762,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.066256
19713,validation_extract,ML00002762_frag_8,ML00002762,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.066465
19714,validation_extract,ML00002762_frag_9,ML00002762,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.066669
19715,validation_extract,ML00002762_frag_10,ML00002762,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.066871
19716,validation_extract,ML00004165_frag_0,ML00004165,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.122641
19717,validation_extract,ML00004165_frag_1,ML00004165,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:00.122869
19718,validation_extract,ML00004165_frag_2,ML00004165,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.123076
19719,validation_extract,ML00004165_frag_3,ML00004165,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.123276
19720,validation_extract,ML00004165_frag_4,ML00004165,,7,[7*]N(C)C,*N(C)C,True,1,True,SINGLE,2026-03-19 06:57:00.123496
19721,validation_extract,ML00004165_frag_5,ML00004165,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.123693
19722,validation_extract,ML00004165_frag_6,ML00004165,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.123888
19723,validation_extract,ML00004165_frag_7,ML00004165,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.124078
19724,validation_extract,ML00004165_frag_8,ML00004165,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.124432
19725,validation_extract,ML00004165_frag_9,ML00004165,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.124633
19726,validation_extract,ML00004165_frag_10,ML00004165,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:00.124973
19727,validation_extract,ML00004165_frag_11,ML00004165,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.125173
19728,validation_extract,ML00000266_frag_0,ML00000266,CHEMBL311607,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.182264
19729,validation_extract,ML00000266_frag_1,ML00000266,CHEMBL311607,11,[11*]=NOCC(=O)Nc1ccccc1,*=NOCC(=O)Nc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:00.182612
19730,validation_extract,ML00003109_frag_0,ML00003109,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.208488
19731,validation_extract,ML00003109_frag_1,ML00003109,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.208725
19732,validation_extract,ML00003109_frag_2,ML00003109,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.208944
19733,validation_extract,ML00003109_frag_3,ML00003109,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:00.209364
19734,validation_extract,ML00003109_frag_4,ML00003109,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.209579
19735,validation_extract,ML00003109_frag_5,ML00003109,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.209788
19736,validation_extract,ML00003109_frag_6,ML00003109,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.210001
19737,validation_extract,ML00003109_frag_7,ML00003109,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.210360
19738,validation_extract,ML00003109_frag_8,ML00003109,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.210567
19739,validation_extract,ML00003109_frag_9,ML00003109,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.210770
19740,validation_extract,ML00003109_frag_10,ML00003109,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.210973
19741,validation_extract,ML00010588_frag_0,ML00010588,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.264777
19742,validation_extract,ML00010588_frag_1,ML00010588,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.264966
19743,validation_extract,ML00008475_frag_0,ML00008475,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.289012
19744,validation_extract,ML00008475_frag_1,ML00008475,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.289178
19745,validation_extract,ML00008475_frag_2,ML00008475,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.289333
19746,validation_extract,ML00008475_frag_3,ML00008475,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.289484
19747,validation_extract,ML00008475_frag_4,ML00008475,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.289631
19748,validation_extract,ML00004229_frag_0,ML00004229,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.322788
19749,validation_extract,ML00004229_frag_1,ML00004229,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.323006
19750,validation_extract,ML00004229_frag_2,ML00004229,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.323208
19751,validation_extract,ML00004229_frag_3,ML00004229,,5,[5*]OC(=O)NCCNC(=O)c1cccc(O)c1,*OC(=O)NCCNC(=O)c1cccc(O)c1,True,1,True,SINGLE,2026-03-19 06:57:00.323587
19752,validation_extract,ML00004229_frag_4,ML00004229,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.323796
19753,validation_extract,ML00004229_frag_5,ML00004229,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.323996
19754,validation_extract,ML00004229_frag_6,ML00004229,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.324192
19755,validation_extract,ML00004229_frag_7,ML00004229,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.324388
19756,validation_extract,ML00004229_frag_8,ML00004229,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.324595
19757,validation_extract,ML00004229_frag_9,ML00004229,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.324948
19758,validation_extract,ML00004229_frag_10,ML00004229,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.325150
19759,validation_extract,ML00004229_frag_11,ML00004229,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.325345
19760,validation_extract,ML00004229_frag_12,ML00004229,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.325538
19761,validation_extract,ML00001815_frag_0,ML00001815,CHEMBL2012382,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.397019
19762,validation_extract,ML00001815_frag_1,ML00001815,CHEMBL2012382,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.397189
19763,validation_extract,ML00001815_frag_2,ML00001815,CHEMBL2012382,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.397339
19764,validation_extract,ML00006183_frag_0,ML00006183,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.428784
19765,validation_extract,ML00006183_frag_1,ML00006183,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.429065
19766,validation_extract,ML00006183_frag_2,ML00006183,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.429314
19767,validation_extract,ML00006183_frag_3,ML00006183,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:00.429761
19768,validation_extract,ML00006183_frag_4,ML00006183,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.430008
19769,validation_extract,ML00006183_frag_5,ML00006183,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.430237
19770,validation_extract,ML00006183_frag_6,ML00006183,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.430470
19771,validation_extract,ML00006183_frag_7,ML00006183,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.430848
19772,validation_extract,ML00006183_frag_8,ML00006183,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.431073
19773,validation_extract,ML00006183_frag_9,ML00006183,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:00.431403
19774,validation_extract,ML00006183_frag_10,ML00006183,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.431628
19775,validation_extract,ML00008712_frag_0,ML00008712,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.487804
19776,validation_extract,ML00008712_frag_1,ML00008712,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.487976
19777,validation_extract,ML00008712_frag_2,ML00008712,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.488141
19778,validation_extract,ML00008712_frag_3,ML00008712,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.488291
19779,validation_extract,ML00010230_frag_0,ML00010230,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.519386
19780,validation_extract,ML00010230_frag_1,ML00010230,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.519569
19781,validation_extract,ML00010230_frag_2,ML00010230,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.519744
19782,validation_extract,ML00010230_frag_3,ML00010230,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.519910
19783,validation_extract,ML00010230_frag_4,ML00010230,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.520074
19784,validation_extract,ML00010230_frag_5,ML00010230,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.520390
19785,validation_extract,ML00010230_frag_6,ML00010230,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.520558
19786,validation_extract,ML00010230_frag_7,ML00010230,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.520720
19787,validation_extract,ML00010230_frag_8,ML00010230,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.520880
19788,validation_extract,ML00010736_frag_0,ML00010736,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.569316
19789,validation_extract,ML00010736_frag_1,ML00010736,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.569515
19790,validation_extract,ML00010736_frag_2,ML00010736,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.569699
19791,validation_extract,ML00010736_frag_3,ML00010736,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.569876
19792,validation_extract,ML00010736_frag_4,ML00010736,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.570053
19793,validation_extract,ML00010736_frag_5,ML00010736,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.570230
19794,validation_extract,ML00010736_frag_6,ML00010736,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.570403
19795,validation_extract,ML00010736_frag_7,ML00010736,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.570578
19796,validation_extract,ML00010736_frag_8,ML00010736,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.570765
19797,validation_extract,ML00010736_frag_9,ML00010736,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:00.571092
19798,validation_extract,ML00010736_frag_10,ML00010736,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.571273
19799,validation_extract,ML00010736_frag_11,ML00010736,,13,[13*]OC(=O)CN,*OC(=O)CN,True,1,True,SINGLE,2026-03-19 06:57:00.571493
19800,validation_extract,ML00010736_frag_12,ML00010736,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.571670
19801,validation_extract,ML00009451_frag_0,ML00009451,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.633574
19802,validation_extract,ML00009451_frag_1,ML00009451,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.633782
19803,validation_extract,ML00009451_frag_2,ML00009451,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.633976
19804,validation_extract,ML00009451_frag_3,ML00009451,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.634166
19805,validation_extract,ML00009451_frag_4,ML00009451,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.634353
19806,validation_extract,ML00009451_frag_5,ML00009451,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.634540
19807,validation_extract,ML00009451_frag_6,ML00009451,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.634724
19808,validation_extract,ML00009451_frag_7,ML00009451,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.634914
19809,validation_extract,ML00009451_frag_8,ML00009451,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.635096
19810,validation_extract,ML00009451_frag_9,ML00009451,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.635441
19811,validation_extract,ML00009451_frag_10,ML00009451,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.635632
19812,validation_extract,ML00009451_frag_11,ML00009451,,13,[13*]O[C@@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:00.635957
19813,validation_extract,ML00009451_frag_12,ML00009451,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.636149
19814,validation_extract,ML00000018_frag_0,ML00000018,CHEMBL1077979,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.695954
19815,validation_extract,ML00000018_frag_1,ML00000018,CHEMBL1077979,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.696121
19816,validation_extract,ML00000018_frag_2,ML00000018,CHEMBL1077979,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.696275
19817,validation_extract,ML00000018_frag_3,ML00000018,CHEMBL1077979,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.696425
19818,validation_extract,ML00006559_frag_0,ML00006559,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.728908
19819,validation_extract,ML00006559_frag_1,ML00006559,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.729139
19820,validation_extract,ML00006559_frag_2,ML00006559,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.729357
19821,validation_extract,ML00006559_frag_3,ML00006559,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:00.729570
19822,validation_extract,ML00006559_frag_4,ML00006559,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.729782
19823,validation_extract,ML00006559_frag_5,ML00006559,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.729991
19824,validation_extract,ML00006559_frag_6,ML00006559,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.730201
19825,validation_extract,ML00006559_frag_7,ML00006559,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.730419
19826,validation_extract,ML00006559_frag_8,ML00006559,,10,[10*]OCC(O)CNCc1ccccc1,*OCC(O)CNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:00.730797
19827,validation_extract,ML00006559_frag_9,ML00006559,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.731168
19828,validation_extract,ML00006559_frag_10,ML00006559,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.731385
19829,validation_extract,ML00006559_frag_11,ML00006559,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:00.731739
19830,validation_extract,ML00006559_frag_12,ML00006559,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.731958
19831,validation_extract,ML00006227_frag_0,ML00006227,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.794742
19832,validation_extract,ML00006227_frag_1,ML00006227,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.794986
19833,validation_extract,ML00006227_frag_2,ML00006227,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.795288
19834,validation_extract,ML00006227_frag_3,ML00006227,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.795513
19835,validation_extract,ML00006227_frag_4,ML00006227,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.795734
19836,validation_extract,ML00006227_frag_5,ML00006227,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.795954
19837,validation_extract,ML00006227_frag_6,ML00006227,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.796183
19838,validation_extract,ML00006227_frag_7,ML00006227,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.796579
19839,validation_extract,ML00006227_frag_8,ML00006227,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.796823
19840,validation_extract,ML00006227_frag_9,ML00006227,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:00.797176
19841,validation_extract,ML00006227_frag_10,ML00006227,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.797399
19842,validation_extract,ML00002791_frag_0,ML00002791,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.855743
19843,validation_extract,ML00002791_frag_1,ML00002791,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.856053
19844,validation_extract,ML00002791_frag_2,ML00002791,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.856330
19845,validation_extract,ML00002791_frag_3,ML00002791,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.856560
19846,validation_extract,ML00002791_frag_4,ML00002791,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.856778
19847,validation_extract,ML00002791_frag_5,ML00002791,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.856989
19848,validation_extract,ML00002791_frag_6,ML00002791,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.857210
19849,validation_extract,ML00002791_frag_7,ML00002791,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.857607
19850,validation_extract,ML00002791_frag_8,ML00002791,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.857823
19851,validation_extract,ML00002791_frag_9,ML00002791,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.858036
19852,validation_extract,ML00002791_frag_10,ML00002791,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.858244
19853,validation_extract,ML00002791_frag_11,ML00002791,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:00.858451
19854,validation_extract,ML00001466_frag_0,ML00001466,CHEMBL384920,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.919306
19855,validation_extract,ML00001466_frag_1,ML00001466,CHEMBL384920,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.919596
19856,validation_extract,ML00001466_frag_2,ML00001466,CHEMBL384920,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.919876
19857,validation_extract,ML00001466_frag_3,ML00001466,CHEMBL384920,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:00.920123
19858,validation_extract,ML00001466_frag_4,ML00001466,CHEMBL384920,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.920359
19859,validation_extract,ML00001466_frag_5,ML00001466,CHEMBL384920,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.920589
19860,validation_extract,ML00001466_frag_6,ML00001466,CHEMBL384920,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.920832
19861,validation_extract,ML00001466_frag_7,ML00001466,CHEMBL384920,11,[11*]OC1O[C@H](C)C[C@H](N(C)C2CCCCC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C2CCCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.921302
19862,validation_extract,ML00001466_frag_8,ML00001466,CHEMBL384920,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.921544
19863,validation_extract,ML00001466_frag_9,ML00001466,CHEMBL384920,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:00.921936
19864,validation_extract,ML00001466_frag_10,ML00001466,CHEMBL384920,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.922174
19865,validation_extract,ML00005727_frag_0,ML00005727,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:00.979649
19866,validation_extract,ML00005727_frag_1,ML00005727,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.979889
19867,validation_extract,ML00005727_frag_2,ML00005727,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.980110
19868,validation_extract,ML00005727_frag_3,ML00005727,,7,[7*]=NOCC#Cc1cncc(N)c1,*=NOCC#Cc1cncc(N)c1,True,1,True,DOUBLE,2026-03-19 06:57:00.980492
19869,validation_extract,ML00005727_frag_4,ML00005727,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.980702
19870,validation_extract,ML00005727_frag_5,ML00005727,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.980923
19871,validation_extract,ML00005727_frag_6,ML00005727,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:00.981137
19872,validation_extract,ML00005727_frag_7,ML00005727,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:00.981503
19873,validation_extract,ML00005727_frag_8,ML00005727,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.981722
19874,validation_extract,ML00005727_frag_9,ML00005727,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:00.982054
19875,validation_extract,ML00005727_frag_10,ML00005727,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:00.982274
19876,validation_extract,ML00001842_frag_0,ML00001842,CHEMBL3827720,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.037926
19877,validation_extract,ML00001842_frag_1,ML00001842,CHEMBL3827720,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.038097
19878,validation_extract,ML00003219_frag_0,ML00003219,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.073989
19879,validation_extract,ML00003219_frag_1,ML00003219,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.074230
19880,validation_extract,ML00003219_frag_2,ML00003219,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.074449
19881,validation_extract,ML00003219_frag_3,ML00003219,,7,[7*]=NOCC#Cc1ccc(-c2ccccn2)s1,*=NOCC#Cc1ccc(-c2ccccn2)s1,True,1,True,DOUBLE,2026-03-19 06:57:01.074876
19882,validation_extract,ML00003219_frag_4,ML00003219,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.075090
19883,validation_extract,ML00003219_frag_5,ML00003219,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.075294
19884,validation_extract,ML00003219_frag_6,ML00003219,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.075506
19885,validation_extract,ML00003219_frag_7,ML00003219,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.075860
19886,validation_extract,ML00003219_frag_8,ML00003219,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.076076
19887,validation_extract,ML00003219_frag_9,ML00003219,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.076283
19888,validation_extract,ML00003219_frag_10,ML00003219,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.076488
19889,validation_extract,ML00006900_frag_0,ML00006900,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.131891
19890,validation_extract,ML00006900_frag_1,ML00006900,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.132062
19891,validation_extract,ML00006900_frag_2,ML00006900,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:01.132223
19892,validation_extract,ML00006900_frag_3,ML00006900,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.132376
19893,validation_extract,ML00006900_frag_4,ML00006900,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.132522
19894,validation_extract,ML00006900_frag_5,ML00006900,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.132671
19895,validation_extract,ML00006900_frag_6,ML00006900,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:01.132832
19896,validation_extract,ML00006900_frag_7,ML00006900,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.132983
19897,validation_extract,ML00006900_frag_8,ML00006900,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.133127
19898,validation_extract,ML00004125_frag_0,ML00004125,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.187778
19899,validation_extract,ML00004125_frag_1,ML00004125,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.188047
19900,validation_extract,ML00004125_frag_2,ML00004125,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.188386
19901,validation_extract,ML00004125_frag_3,ML00004125,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.188673
19902,validation_extract,ML00004125_frag_4,ML00004125,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.188903
19903,validation_extract,ML00004125_frag_5,ML00004125,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.189135
19904,validation_extract,ML00004125_frag_6,ML00004125,,10,[10*]OCC#CCc1ccccc1,*OCC#CCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:01.189558
19905,validation_extract,ML00004125_frag_7,ML00004125,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.189952
19906,validation_extract,ML00004125_frag_8,ML00004125,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.190194
19907,validation_extract,ML00004125_frag_9,ML00004125,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.190401
19908,validation_extract,ML00004125_frag_10,ML00004125,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.190593
19909,validation_extract,ML00006561_frag_0,ML00006561,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.246986
19910,validation_extract,ML00006561_frag_1,ML00006561,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.247226
19911,validation_extract,ML00006561_frag_2,ML00006561,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.247455
19912,validation_extract,ML00006561_frag_3,ML00006561,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.247680
19913,validation_extract,ML00006561_frag_4,ML00006561,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.247906
19914,validation_extract,ML00006561_frag_5,ML00006561,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.248132
19915,validation_extract,ML00006561_frag_6,ML00006561,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.248343
19916,validation_extract,ML00006561_frag_7,ML00006561,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.248564
19917,validation_extract,ML00006561_frag_8,ML00006561,,10,[10*]OCCNCCc1ccccc1,*OCCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:01.248931
19918,validation_extract,ML00006561_frag_9,ML00006561,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.249303
19919,validation_extract,ML00006561_frag_10,ML00006561,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.249526
19920,validation_extract,ML00006561_frag_11,ML00006561,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:01.249880
19921,validation_extract,ML00006561_frag_12,ML00006561,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.250100
19922,validation_extract,ML00002861_frag_0,ML00002861,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.312737
19923,validation_extract,ML00002861_frag_1,ML00002861,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.312987
19924,validation_extract,ML00002861_frag_2,ML00002861,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.313219
19925,validation_extract,ML00002861_frag_3,ML00002861,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.313439
19926,validation_extract,ML00002861_frag_4,ML00002861,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.313655
19927,validation_extract,ML00002861_frag_5,ML00002861,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.313873
19928,validation_extract,ML00002861_frag_6,ML00002861,,10,[10*]OC(=O)NC/C=C/c1cncc(-c2ccccn2)c1,*OC(=O)NC/C=C/c1cncc(-c2ccccn2)c1,True,1,True,SINGLE,2026-03-19 06:57:01.314335
19929,validation_extract,ML00002861_frag_7,ML00002861,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.314708
19930,validation_extract,ML00002861_frag_8,ML00002861,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.314931
19931,validation_extract,ML00002861_frag_9,ML00002861,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.315146
19932,validation_extract,ML00002861_frag_10,ML00002861,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.315358
19933,validation_extract,ML00002861_frag_11,ML00002861,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:01.315565
19934,validation_extract,ML00000159_frag_0,ML00000159,CHEMBL1668416,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.371994
19935,validation_extract,ML00000159_frag_1,ML00000159,CHEMBL1668416,5,[5*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:57:01.372159
19936,validation_extract,ML00000159_frag_2,ML00000159,CHEMBL1668416,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.372315
19937,validation_extract,ML00003133_frag_0,ML00003133,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.401144
19938,validation_extract,ML00003133_frag_1,ML00003133,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.401377
19939,validation_extract,ML00003133_frag_2,ML00003133,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.401605
19940,validation_extract,ML00003133_frag_3,ML00003133,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.401812
19941,validation_extract,ML00003133_frag_4,ML00003133,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.402014
19942,validation_extract,ML00003133_frag_5,ML00003133,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.402225
19943,validation_extract,ML00003133_frag_6,ML00003133,,10,[10*]OC(=O)NC/C=C/c1ccc2nccnc2c1,*OC(=O)NC/C=C/c1ccc2nccnc2c1,True,1,True,SINGLE,2026-03-19 06:57:01.402659
19944,validation_extract,ML00003133_frag_7,ML00003133,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.403022
19945,validation_extract,ML00003133_frag_8,ML00003133,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.403236
19946,validation_extract,ML00003133_frag_9,ML00003133,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.403440
19947,validation_extract,ML00003133_frag_10,ML00003133,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.403643
19948,validation_extract,ML00008542_frag_0,ML00008542,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.464155
19949,validation_extract,ML00004420_frag_0,ML00004420,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.489496
19950,validation_extract,ML00004420_frag_1,ML00004420,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.489779
19951,validation_extract,ML00004420_frag_2,ML00004420,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.490047
19952,validation_extract,ML00004420_frag_3,ML00004420,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.490308
19953,validation_extract,ML00004420_frag_4,ML00004420,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.490562
19954,validation_extract,ML00004420_frag_5,ML00004420,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.490819
19955,validation_extract,ML00004420_frag_6,ML00004420,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.491076
19956,validation_extract,ML00004420_frag_7,ML00004420,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.491330
19957,validation_extract,ML00004420_frag_8,ML00004420,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.491577
19958,validation_extract,ML00004420_frag_9,ML00004420,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.492345
19959,validation_extract,ML00004420_frag_10,ML00004420,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.492626
19960,validation_extract,ML00004420_frag_11,ML00004420,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:01.493061
19961,validation_extract,ML00004420_frag_12,ML00004420,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.493322
19962,validation_extract,ML00003808_frag_0,ML00003808,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.556557
19963,validation_extract,ML00003808_frag_1,ML00003808,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.556787
19964,validation_extract,ML00003808_frag_2,ML00003808,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.557000
19965,validation_extract,ML00003808_frag_3,ML00003808,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.557200
19966,validation_extract,ML00003808_frag_4,ML00003808,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.557407
19967,validation_extract,ML00003808_frag_5,ML00003808,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.557615
19968,validation_extract,ML00003808_frag_6,ML00003808,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.557814
19969,validation_extract,ML00003808_frag_7,ML00003808,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.558012
19970,validation_extract,ML00003808_frag_8,ML00003808,,10,[10*]OCC1CO1,*OCC1CO1,True,1,True,SINGLE,2026-03-19 06:57:01.558281
19971,validation_extract,ML00003808_frag_9,ML00003808,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.558651
19972,validation_extract,ML00003808_frag_10,ML00003808,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.558862
19973,validation_extract,ML00003808_frag_11,ML00003808,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:01.559231
19974,validation_extract,ML00003808_frag_12,ML00003808,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.559439
19975,validation_extract,ML00003514_frag_0,ML00003514,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.624316
19976,validation_extract,ML00003514_frag_1,ML00003514,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.624562
19977,validation_extract,ML00003514_frag_2,ML00003514,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.624779
19978,validation_extract,ML00003514_frag_3,ML00003514,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.625002
19979,validation_extract,ML00003514_frag_4,ML00003514,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.625206
19980,validation_extract,ML00003514_frag_5,ML00003514,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.625411
19981,validation_extract,ML00003514_frag_6,ML00003514,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.625602
19982,validation_extract,ML00003514_frag_7,ML00003514,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.625781
19983,validation_extract,ML00003514_frag_8,ML00003514,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.625979
19984,validation_extract,ML00003514_frag_9,ML00003514,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.626309
19985,validation_extract,ML00003514_frag_10,ML00003514,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.626506
19986,validation_extract,ML00003514_frag_11,ML00003514,,13,[13*]OC(=O)NCc1ccc(F)cc1,*OC(=O)NCc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:57:01.626835
19987,validation_extract,ML00003514_frag_12,ML00003514,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.627037
19988,validation_extract,ML00001814_frag_0,ML00001814,CHEMBL3629244,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.687723
19989,validation_extract,ML00001814_frag_1,ML00001814,CHEMBL3629244,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.687898
19990,validation_extract,ML00001814_frag_2,ML00001814,CHEMBL3629244,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.688051
19991,validation_extract,ML00001814_frag_3,ML00001814,CHEMBL3629244,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.688206
19992,validation_extract,ML00002628_frag_0,ML00002628,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.721417
19993,validation_extract,ML00002628_frag_1,ML00002628,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.721652
19994,validation_extract,ML00002628_frag_2,ML00002628,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.721864
19995,validation_extract,ML00002628_frag_3,ML00002628,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.722084
19996,validation_extract,ML00002628_frag_4,ML00002628,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.722294
19997,validation_extract,ML00002628_frag_5,ML00002628,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.722496
19998,validation_extract,ML00002628_frag_6,ML00002628,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.722695
19999,validation_extract,ML00002628_frag_7,ML00002628,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.722895
20000,validation_extract,ML00002628_frag_8,ML00002628,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.723105
20001,validation_extract,ML00002628_frag_9,ML00002628,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.723473
20002,validation_extract,ML00002628_frag_10,ML00002628,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.723679
20003,validation_extract,ML00002628_frag_11,ML00002628,,13,[13*]OC(=O)NCCc1ccc(OC)cc1,*OC(=O)NCCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:57:01.724043
20004,validation_extract,ML00002628_frag_12,ML00002628,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.724248
20005,validation_extract,ML00001789_frag_0,ML00001789,CHEMBL557309,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.786595
20006,validation_extract,ML00001789_frag_1,ML00001789,CHEMBL557309,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.786788
20007,validation_extract,ML00003302_frag_0,ML00003302,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.814920
20008,validation_extract,ML00003302_frag_1,ML00003302,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.815226
20009,validation_extract,ML00003302_frag_2,ML00003302,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.815471
20010,validation_extract,ML00003302_frag_3,ML00003302,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.815675
20011,validation_extract,ML00003302_frag_4,ML00003302,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.815870
20012,validation_extract,ML00003302_frag_5,ML00003302,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.816062
20013,validation_extract,ML00003302_frag_6,ML00003302,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.816267
20014,validation_extract,ML00003302_frag_7,ML00003302,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.816619
20015,validation_extract,ML00003302_frag_8,ML00003302,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.816816
20016,validation_extract,ML00003302_frag_9,ML00003302,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.817007
20017,validation_extract,ML00004355_frag_0,ML00004355,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.870740
20018,validation_extract,ML00004355_frag_1,ML00004355,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.870988
20019,validation_extract,ML00004355_frag_2,ML00004355,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:01.871207
20020,validation_extract,ML00004355_frag_3,ML00004355,,5,[5*]OC(=O)NCCNC(=O)c1ccc(Br)cc1,*OC(=O)NCCNC(=O)c1ccc(Br)cc1,True,1,True,SINGLE,2026-03-19 06:57:01.871630
20021,validation_extract,ML00004355_frag_4,ML00004355,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.871850
20022,validation_extract,ML00004355_frag_5,ML00004355,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.872172
20023,validation_extract,ML00004355_frag_6,ML00004355,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.872542
20024,validation_extract,ML00004355_frag_7,ML00004355,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.872845
20025,validation_extract,ML00004355_frag_8,ML00004355,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.873100
20026,validation_extract,ML00004355_frag_9,ML00004355,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.873496
20027,validation_extract,ML00004355_frag_10,ML00004355,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.873718
20028,validation_extract,ML00004355_frag_11,ML00004355,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.873936
20029,validation_extract,ML00004355_frag_12,ML00004355,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.874148
20030,validation_extract,ML00003521_frag_0,ML00003521,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:01.939197
20031,validation_extract,ML00003521_frag_1,ML00003521,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.939652
20032,validation_extract,ML00003521_frag_2,ML00003521,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.939920
20033,validation_extract,ML00003521_frag_3,ML00003521,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.940136
20034,validation_extract,ML00003521_frag_4,ML00003521,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.940348
20035,validation_extract,ML00003521_frag_5,ML00003521,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.940553
20036,validation_extract,ML00003521_frag_6,ML00003521,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:01.940762
20037,validation_extract,ML00003521_frag_7,ML00003521,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:01.941136
20038,validation_extract,ML00003521_frag_8,ML00003521,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.941342
20039,validation_extract,ML00003521_frag_9,ML00003521,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:01.941543
20040,validation_extract,ML00003521_frag_10,ML00003521,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:01.941740
20041,validation_extract,ML00002162_frag_0,ML00002162,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.000128
20042,validation_extract,ML00002162_frag_1,ML00002162,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.000388
20043,validation_extract,ML00002162_frag_2,ML00002162,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.000630
20044,validation_extract,ML00002162_frag_3,ML00002162,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.000849
20045,validation_extract,ML00002162_frag_4,ML00002162,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.001060
20046,validation_extract,ML00002162_frag_5,ML00002162,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.001271
20047,validation_extract,ML00002162_frag_6,ML00002162,,10,[10*]OC(=O)N/C=C/c1ccc(-n2ccnc2)cc1,*OC(=O)N/C=C/c1ccc(-n2ccnc2)cc1,True,1,True,SINGLE,2026-03-19 06:57:02.001737
20048,validation_extract,ML00002162_frag_7,ML00002162,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.002118
20049,validation_extract,ML00002162_frag_8,ML00002162,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.002341
20050,validation_extract,ML00002162_frag_9,ML00002162,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.002554
20051,validation_extract,ML00002162_frag_10,ML00002162,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.002766
20052,validation_extract,ML00004494_frag_0,ML00004494,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.060229
20053,validation_extract,ML00004494_frag_1,ML00004494,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.060502
20054,validation_extract,ML00004494_frag_2,ML00004494,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.060758
20055,validation_extract,ML00004494_frag_3,ML00004494,,5,[5*]OC(=O)CCNC(=O)OC(C)(C)C,*OC(=O)CCNC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:57:02.061140
20056,validation_extract,ML00004494_frag_4,ML00004494,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.061392
20057,validation_extract,ML00004494_frag_5,ML00004494,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.061648
20058,validation_extract,ML00004494_frag_6,ML00004494,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.061894
20059,validation_extract,ML00004494_frag_7,ML00004494,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.062135
20060,validation_extract,ML00004494_frag_8,ML00004494,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.062371
20061,validation_extract,ML00004494_frag_9,ML00004494,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCNC(=O)OC(C)(C)C,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCNC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:57:02.062895
20062,validation_extract,ML00004494_frag_10,ML00004494,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.063148
20063,validation_extract,ML00004494_frag_11,ML00004494,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:02.063563
20064,validation_extract,ML00004494_frag_12,ML00004494,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.063831
20065,validation_extract,ML00005413_frag_0,ML00005413,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.152269
20066,validation_extract,ML00005413_frag_1,ML00005413,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.152545
20067,validation_extract,ML00005413_frag_2,ML00005413,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.152790
20068,validation_extract,ML00005413_frag_3,ML00005413,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.153040
20069,validation_extract,ML00005413_frag_4,ML00005413,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.153290
20070,validation_extract,ML00005413_frag_5,ML00005413,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.153541
20071,validation_extract,ML00005413_frag_6,ML00005413,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.153806
20072,validation_extract,ML00005413_frag_7,ML00005413,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.154055
20073,validation_extract,ML00005413_frag_8,ML00005413,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.154320
20074,validation_extract,ML00005413_frag_9,ML00005413,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.154745
20075,validation_extract,ML00005413_frag_10,ML00005413,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.155005
20076,validation_extract,ML00005413_frag_11,ML00005413,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:02.155874
20077,validation_extract,ML00005413_frag_12,ML00005413,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.156194
20078,validation_extract,ML00004223_frag_0,ML00004223,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.221123
20079,validation_extract,ML00004223_frag_1,ML00004223,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.221409
20080,validation_extract,ML00004223_frag_2,ML00004223,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.221651
20081,validation_extract,ML00004223_frag_3,ML00004223,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.221855
20082,validation_extract,ML00004223_frag_4,ML00004223,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.222071
20083,validation_extract,ML00004223_frag_5,ML00004223,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.222365
20084,validation_extract,ML00004223_frag_6,ML00004223,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.222622
20085,validation_extract,ML00004223_frag_7,ML00004223,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.223036
20086,validation_extract,ML00004223_frag_8,ML00004223,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.223238
20087,validation_extract,ML00004223_frag_9,ML00004223,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.223450
20088,validation_extract,ML00007102_frag_0,ML00007102,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.275360
20089,validation_extract,ML00007102_frag_1,ML00007102,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:02.275544
20090,validation_extract,ML00007102_frag_2,ML00007102,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:02.275708
20091,validation_extract,ML00007102_frag_3,ML00007102,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.275862
20092,validation_extract,ML00007102_frag_4,ML00007102,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.276023
20093,validation_extract,ML00007102_frag_5,ML00007102,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.276173
20094,validation_extract,ML00007102_frag_6,ML00007102,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:02.276331
20095,validation_extract,ML00007102_frag_7,ML00007102,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.276480
20096,validation_extract,ML00007102_frag_8,ML00007102,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.276626
20097,validation_extract,ML00005493_frag_0,ML00005493,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.327648
20098,validation_extract,ML00005493_frag_1,ML00005493,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.327883
20099,validation_extract,ML00005493_frag_2,ML00005493,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.328103
20100,validation_extract,ML00005493_frag_3,ML00005493,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.328317
20101,validation_extract,ML00005493_frag_4,ML00005493,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.328541
20102,validation_extract,ML00005493_frag_5,ML00005493,,7,[7*]=NOCOCc1ccccc1,*=NOCOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:02.328911
20103,validation_extract,ML00005493_frag_6,ML00005493,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.329142
20104,validation_extract,ML00005493_frag_7,ML00005493,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.329355
20105,validation_extract,ML00005493_frag_8,ML00005493,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.329565
20106,validation_extract,ML00005493_frag_9,ML00005493,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.329947
20107,validation_extract,ML00005493_frag_10,ML00005493,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.330156
20108,validation_extract,ML00005493_frag_11,ML00005493,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:02.330511
20109,validation_extract,ML00005493_frag_12,ML00005493,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.330721
20110,validation_extract,ML00010187_frag_0,ML00010187,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.393000
20111,validation_extract,ML00010187_frag_1,ML00010187,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.393184
20112,validation_extract,ML00004185_frag_0,ML00004185,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.420469
20113,validation_extract,ML00004185_frag_1,ML00004185,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.420688
20114,validation_extract,ML00004185_frag_2,ML00004185,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.420896
20115,validation_extract,ML00004185_frag_3,ML00004185,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.421099
20116,validation_extract,ML00004185_frag_4,ML00004185,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.421290
20117,validation_extract,ML00004185_frag_5,ML00004185,,7,[7*]N(C)C,*N(C)C,True,1,True,SINGLE,2026-03-19 06:57:02.421517
20118,validation_extract,ML00004185_frag_6,ML00004185,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.421710
20119,validation_extract,ML00004185_frag_7,ML00004185,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.421908
20120,validation_extract,ML00004185_frag_8,ML00004185,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.422100
20121,validation_extract,ML00004185_frag_9,ML00004185,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:02.422482
20122,validation_extract,ML00004185_frag_10,ML00004185,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.422706
20123,validation_extract,ML00004185_frag_11,ML00004185,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:02.423029
20124,validation_extract,ML00004185_frag_12,ML00004185,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.423224
20125,validation_extract,ML00005909_frag_0,ML00005909,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.485301
20126,validation_extract,ML00005909_frag_1,ML00005909,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.485550
20127,validation_extract,ML00005909_frag_2,ML00005909,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.485781
20128,validation_extract,ML00005909_frag_3,ML00005909,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:02.486146
20129,validation_extract,ML00005909_frag_4,ML00005909,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.486368
20130,validation_extract,ML00005909_frag_5,ML00005909,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.486591
20131,validation_extract,ML00005909_frag_6,ML00005909,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.486816
20132,validation_extract,ML00005909_frag_7,ML00005909,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.487201
20133,validation_extract,ML00005909_frag_8,ML00005909,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.487422
20134,validation_extract,ML00005909_frag_9,ML00005909,,13,[13*]OCC#Cc1cncnc1,*OCC#Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:57:02.487756
20135,validation_extract,ML00005909_frag_10,ML00005909,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.487974
20136,validation_extract,ML00004217_frag_0,ML00004217,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.544411
20137,validation_extract,ML00004217_frag_1,ML00004217,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.544674
20138,validation_extract,ML00004217_frag_2,ML00004217,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.544923
20139,validation_extract,ML00004217_frag_3,ML00004217,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.545130
20140,validation_extract,ML00004217_frag_4,ML00004217,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.545333
20141,validation_extract,ML00004217_frag_5,ML00004217,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.545534
20142,validation_extract,ML00004217_frag_6,ML00004217,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.545743
20143,validation_extract,ML00004217_frag_7,ML00004217,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.546114
20144,validation_extract,ML00004217_frag_8,ML00004217,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.546320
20145,validation_extract,ML00004217_frag_9,ML00004217,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.546518
20146,validation_extract,ML00000421_frag_0,ML00000421,CHEMBL3735736,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.603285
20147,validation_extract,ML00000421_frag_1,ML00000421,CHEMBL3735736,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.603547
20148,validation_extract,ML00000421_frag_2,ML00000421,CHEMBL3735736,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.603789
20149,validation_extract,ML00000421_frag_3,ML00000421,CHEMBL3735736,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.604027
20150,validation_extract,ML00000421_frag_4,ML00000421,CHEMBL3735736,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.604248
20151,validation_extract,ML00000421_frag_5,ML00000421,CHEMBL3735736,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.604476
20152,validation_extract,ML00000421_frag_6,ML00000421,CHEMBL3735736,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.605100
20153,validation_extract,ML00000421_frag_7,ML00000421,CHEMBL3735736,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.605331
20154,validation_extract,ML00000421_frag_8,ML00000421,CHEMBL3735736,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.605551
20155,validation_extract,ML00000421_frag_9,ML00000421,CHEMBL3735736,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.605766
20156,validation_extract,ML00003878_frag_0,ML00003878,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.658130
20157,validation_extract,ML00003878_frag_1,ML00003878,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.658358
20158,validation_extract,ML00003878_frag_2,ML00003878,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.658559
20159,validation_extract,ML00003878_frag_3,ML00003878,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.658768
20160,validation_extract,ML00003878_frag_4,ML00003878,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.658969
20161,validation_extract,ML00003878_frag_5,ML00003878,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.659165
20162,validation_extract,ML00003878_frag_6,ML00003878,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.659358
20163,validation_extract,ML00003878_frag_7,ML00003878,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.659549
20164,validation_extract,ML00003878_frag_8,ML00003878,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.659749
20165,validation_extract,ML00003878_frag_9,ML00003878,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.660102
20166,validation_extract,ML00003878_frag_10,ML00003878,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.660301
20167,validation_extract,ML00003878_frag_11,ML00003878,,13,[13*]OC(=O)NCCc1ccccc1,*OC(=O)NCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:02.660640
20168,validation_extract,ML00003878_frag_12,ML00003878,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.660840
20169,validation_extract,ML00006274_frag_0,ML00006274,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.730158
20170,validation_extract,ML00006274_frag_1,ML00006274,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.730423
20171,validation_extract,ML00006274_frag_2,ML00006274,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.730647
20172,validation_extract,ML00006274_frag_3,ML00006274,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.730869
20173,validation_extract,ML00006274_frag_4,ML00006274,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.731087
20174,validation_extract,ML00006274_frag_5,ML00006274,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:02.731470
20175,validation_extract,ML00006274_frag_6,ML00006274,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.731693
20176,validation_extract,ML00006274_frag_7,ML00006274,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.731912
20177,validation_extract,ML00006274_frag_8,ML00006274,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.732129
20178,validation_extract,ML00006274_frag_9,ML00006274,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.732508
20179,validation_extract,ML00006274_frag_10,ML00006274,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.732729
20180,validation_extract,ML00006274_frag_11,ML00006274,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:02.733133
20181,validation_extract,ML00006274_frag_12,ML00006274,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.733354
20182,validation_extract,ML00009159_frag_0,ML00009159,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.800851
20183,validation_extract,ML00009159_frag_1,ML00009159,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.801057
20184,validation_extract,ML00009159_frag_2,ML00009159,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.801248
20185,validation_extract,ML00009159_frag_3,ML00009159,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.801433
20186,validation_extract,ML00009159_frag_4,ML00009159,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.801614
20187,validation_extract,ML00009159_frag_5,ML00009159,,7,[7*]=NOC[C@@H](N)C(=O)O,*=NOC[C@@H](N)C(=O)O,True,1,True,DOUBLE,2026-03-19 06:57:02.801890
20188,validation_extract,ML00009159_frag_6,ML00009159,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.802077
20189,validation_extract,ML00009159_frag_7,ML00009159,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.802259
20190,validation_extract,ML00009159_frag_8,ML00009159,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.802455
20191,validation_extract,ML00009159_frag_9,ML00009159,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.802796
20192,validation_extract,ML00009159_frag_10,ML00009159,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.802996
20193,validation_extract,ML00009159_frag_11,ML00009159,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.803182
20194,validation_extract,ML00009159_frag_12,ML00009159,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.803363
20195,validation_extract,ML00007133_frag_0,ML00007133,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.863029
20196,validation_extract,ML00007133_frag_1,ML00007133,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.863210
20197,validation_extract,ML00007133_frag_2,ML00007133,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.863371
20198,validation_extract,ML00007133_frag_3,ML00007133,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.863522
20199,validation_extract,ML00007133_frag_4,ML00007133,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.863688
20200,validation_extract,ML00007133_frag_5,ML00007133,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.863845
20201,validation_extract,ML00007133_frag_6,ML00007133,,8,[8*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:02.864008
20202,validation_extract,ML00007133_frag_7,ML00007133,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.864157
20203,validation_extract,ML00007133_frag_8,ML00007133,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.864302
20204,validation_extract,ML00007133_frag_9,ML00007133,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.864446
20205,validation_extract,ML00007133_frag_10,ML00007133,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.864592
20206,validation_extract,ML00007133_frag_11,ML00007133,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.864734
20207,validation_extract,ML00000929_frag_0,ML00000929,CHEMBL430312,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:02.921377
20208,validation_extract,ML00000929_frag_1,ML00000929,CHEMBL430312,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.921642
20209,validation_extract,ML00000929_frag_2,ML00000929,CHEMBL430312,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.921890
20210,validation_extract,ML00000929_frag_3,ML00000929,CHEMBL430312,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.922110
20211,validation_extract,ML00000929_frag_4,ML00000929,CHEMBL430312,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.922325
20212,validation_extract,ML00000929_frag_5,ML00000929,CHEMBL430312,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.922539
20213,validation_extract,ML00000929_frag_6,ML00000929,CHEMBL430312,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:02.922765
20214,validation_extract,ML00000929_frag_7,ML00000929,CHEMBL430312,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.923156
20215,validation_extract,ML00000929_frag_8,ML00000929,CHEMBL430312,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.923377
20216,validation_extract,ML00000929_frag_9,ML00000929,CHEMBL430312,13,[13*]OC(=O)N1CC(CC)OC1=O,*OC(=O)N1CC(CC)OC1=O,True,1,True,SINGLE,2026-03-19 06:57:02.923708
20217,validation_extract,ML00000929_frag_10,ML00000929,CHEMBL430312,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.923925
20218,validation_extract,ML00003802_frag_0,ML00003802,,3,[3*]C1CCC1,*C1CCC1,True,1,True,SINGLE,2026-03-19 06:57:02.979622
20219,validation_extract,ML00003802_frag_1,ML00003802,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.979845
20220,validation_extract,ML00003802_frag_2,ML00003802,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.980057
20221,validation_extract,ML00003802_frag_3,ML00003802,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.980250
20222,validation_extract,ML00003802_frag_4,ML00003802,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:02.980464
20223,validation_extract,ML00003802_frag_5,ML00003802,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.980652
20224,validation_extract,ML00003802_frag_6,ML00003802,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.980842
20225,validation_extract,ML00003802_frag_7,ML00003802,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:02.981029
20226,validation_extract,ML00003802_frag_8,ML00003802,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:02.981377
20227,validation_extract,ML00003802_frag_9,ML00003802,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.981573
20228,validation_extract,ML00003802_frag_10,ML00003802,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:02.981912
20229,validation_extract,ML00003802_frag_11,ML00003802,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:02.982107
20230,validation_extract,ML00003230_frag_0,ML00003230,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.039824
20231,validation_extract,ML00003230_frag_1,ML00003230,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.040061
20232,validation_extract,ML00003230_frag_2,ML00003230,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.040282
20233,validation_extract,ML00003230_frag_3,ML00003230,,7,[7*]=NOCC#Cc1cncc2ccccc12,*=NOCC#Cc1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:57:03.040697
20234,validation_extract,ML00003230_frag_4,ML00003230,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.040910
20235,validation_extract,ML00003230_frag_5,ML00003230,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.041114
20236,validation_extract,ML00003230_frag_6,ML00003230,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.041327
20237,validation_extract,ML00003230_frag_7,ML00003230,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.041684
20238,validation_extract,ML00003230_frag_8,ML00003230,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.041890
20239,validation_extract,ML00003230_frag_9,ML00003230,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.042093
20240,validation_extract,ML00003230_frag_10,ML00003230,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.042293
20241,validation_extract,ML00003230_frag_11,ML00003230,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:03.042490
20242,validation_extract,ML00003223_frag_0,ML00003223,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.100330
20243,validation_extract,ML00003223_frag_1,ML00003223,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.100565
20244,validation_extract,ML00003223_frag_2,ML00003223,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.100784
20245,validation_extract,ML00003223_frag_3,ML00003223,,7,[7*]=NOCC#Cc1cncc2ccccc12,*=NOCC#Cc1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:57:03.101200
20246,validation_extract,ML00003223_frag_4,ML00003223,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.101414
20247,validation_extract,ML00003223_frag_5,ML00003223,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.101618
20248,validation_extract,ML00003223_frag_6,ML00003223,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.101832
20249,validation_extract,ML00003223_frag_7,ML00003223,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.102192
20250,validation_extract,ML00003223_frag_8,ML00003223,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.102401
20251,validation_extract,ML00003223_frag_9,ML00003223,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.102606
20252,validation_extract,ML00003223_frag_10,ML00003223,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.102808
20253,validation_extract,ML00003040_frag_0,ML00003040,,3,[3*][C@@H](C)[C@H](C)O,*[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:57:03.161748
20254,validation_extract,ML00003040_frag_1,ML00003040,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.161974
20255,validation_extract,ML00003040_frag_2,ML00003040,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:03.162219
20256,validation_extract,ML00003040_frag_3,ML00003040,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.162427
20257,validation_extract,ML00003040_frag_4,ML00003040,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.162638
20258,validation_extract,ML00003040_frag_5,ML00003040,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.162840
20259,validation_extract,ML00003040_frag_6,ML00003040,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.163043
20260,validation_extract,ML00003040_frag_7,ML00003040,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.163391
20261,validation_extract,ML00003040_frag_8,ML00003040,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.163604
20262,validation_extract,ML00003040_frag_9,ML00003040,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:03.163995
20263,validation_extract,ML00003040_frag_10,ML00003040,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.164222
20264,validation_extract,ML00005280_frag_0,ML00005280,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.222019
20265,validation_extract,ML00005280_frag_1,ML00005280,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.222285
20266,validation_extract,ML00005280_frag_2,ML00005280,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.222533
20267,validation_extract,ML00005280_frag_3,ML00005280,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.222776
20268,validation_extract,ML00005280_frag_4,ML00005280,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.223018
20269,validation_extract,ML00005280_frag_5,ML00005280,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:03.223392
20270,validation_extract,ML00005280_frag_6,ML00005280,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.223637
20271,validation_extract,ML00005280_frag_7,ML00005280,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.223877
20272,validation_extract,ML00005280_frag_8,ML00005280,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.224114
20273,validation_extract,ML00005280_frag_9,ML00005280,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCOc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:03.224663
20274,validation_extract,ML00005280_frag_10,ML00005280,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.224913
20275,validation_extract,ML00005280_frag_11,ML00005280,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:03.225330
20276,validation_extract,ML00005280_frag_12,ML00005280,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.225576
20277,validation_extract,ML00002202_frag_0,ML00002202,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.294044
20278,validation_extract,ML00002202_frag_1,ML00002202,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.294277
20279,validation_extract,ML00002202_frag_2,ML00002202,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.294496
20280,validation_extract,ML00002202_frag_3,ML00002202,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.294699
20281,validation_extract,ML00002202_frag_4,ML00002202,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.294900
20282,validation_extract,ML00002202_frag_5,ML00002202,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.295099
20283,validation_extract,ML00002202_frag_6,ML00002202,,10,[10*]OC/C=C/c1ccc2ncccc2c1,*OC/C=C/c1ccc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:57:03.295497
20284,validation_extract,ML00002202_frag_7,ML00002202,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.295859
20285,validation_extract,ML00002202_frag_8,ML00002202,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.296067
20286,validation_extract,ML00002202_frag_9,ML00002202,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.296268
20287,validation_extract,ML00002202_frag_10,ML00002202,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.296465
20288,validation_extract,ML00010794_frag_0,ML00010794,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.349782
20289,validation_extract,ML00010794_frag_1,ML00010794,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.349972
20290,validation_extract,ML00008047_frag_0,ML00008047,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.374329
20291,validation_extract,ML00008047_frag_1,ML00008047,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.374487
20292,validation_extract,ML00008047_frag_2,ML00008047,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.374638
20293,validation_extract,ML00006733_frag_0,ML00006733,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.401267
20294,validation_extract,ML00006733_frag_1,ML00006733,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.401446
20295,validation_extract,ML00006583_frag_0,ML00006583,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.426949
20296,validation_extract,ML00006583_frag_1,ML00006583,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.427154
20297,validation_extract,ML00006583_frag_2,ML00006583,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.427343
20298,validation_extract,ML00006583_frag_3,ML00006583,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.427544
20299,validation_extract,ML00006583_frag_4,ML00006583,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.427728
20300,validation_extract,ML00006583_frag_5,ML00006583,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.427911
20301,validation_extract,ML00006583_frag_6,ML00006583,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.428092
20302,validation_extract,ML00006583_frag_7,ML00006583,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.428275
20303,validation_extract,ML00006583_frag_8,ML00006583,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.428478
20304,validation_extract,ML00006583_frag_9,ML00006583,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.428817
20305,validation_extract,ML00006583_frag_10,ML00006583,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.429007
20306,validation_extract,ML00006583_frag_11,ML00006583,,13,[13*]OC(=O)NCCCCC,*OC(=O)NCCCCC,True,1,True,SINGLE,2026-03-19 06:57:03.429266
20307,validation_extract,ML00006583_frag_12,ML00006583,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.429448
20308,validation_extract,ML00004458_frag_0,ML00004458,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.491017
20309,validation_extract,ML00004458_frag_1,ML00004458,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.491273
20310,validation_extract,ML00004458_frag_2,ML00004458,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.491510
20311,validation_extract,ML00004458_frag_3,ML00004458,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.491747
20312,validation_extract,ML00004458_frag_4,ML00004458,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.491984
20313,validation_extract,ML00004458_frag_5,ML00004458,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.492220
20314,validation_extract,ML00004458_frag_6,ML00004458,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.492451
20315,validation_extract,ML00004458_frag_7,ML00004458,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.492684
20316,validation_extract,ML00004458_frag_8,ML00004458,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.492912
20317,validation_extract,ML00004458_frag_9,ML00004458,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.493304
20318,validation_extract,ML00004458_frag_10,ML00004458,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.493554
20319,validation_extract,ML00004458_frag_11,ML00004458,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(=O)c(C(=O)O)cn(C)c3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(=O)c(C(=O)O)cn(C)c3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:03.494209
20320,validation_extract,ML00004458_frag_12,ML00004458,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.494458
20321,validation_extract,ML00003161_frag_0,ML00003161,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.555020
20322,validation_extract,ML00003161_frag_1,ML00003161,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.555313
20323,validation_extract,ML00003161_frag_2,ML00003161,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.555521
20324,validation_extract,ML00003161_frag_3,ML00003161,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.555722
20325,validation_extract,ML00003161_frag_4,ML00003161,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.555922
20326,validation_extract,ML00003161_frag_5,ML00003161,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.556129
20327,validation_extract,ML00003161_frag_6,ML00003161,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.556482
20328,validation_extract,ML00003161_frag_7,ML00003161,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.556687
20329,validation_extract,ML00003161_frag_8,ML00003161,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.556885
20330,validation_extract,ML00003161_frag_9,ML00003161,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.557080
20331,validation_extract,ML00003047_frag_0,ML00003047,,3,[3*][C@@H](C)[C@H](C)O,*[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:57:03.609329
20332,validation_extract,ML00003047_frag_1,ML00003047,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.609556
20333,validation_extract,ML00003047_frag_2,ML00003047,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:03.609806
20334,validation_extract,ML00003047_frag_3,ML00003047,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.610015
20335,validation_extract,ML00003047_frag_4,ML00003047,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.610221
20336,validation_extract,ML00003047_frag_5,ML00003047,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.610427
20337,validation_extract,ML00003047_frag_6,ML00003047,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.610632
20338,validation_extract,ML00003047_frag_7,ML00003047,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.610835
20339,validation_extract,ML00003047_frag_8,ML00003047,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](OC)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.611186
20340,validation_extract,ML00003047_frag_9,ML00003047,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.611393
20341,validation_extract,ML00003047_frag_10,ML00003047,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:03.611771
20342,validation_extract,ML00003047_frag_11,ML00003047,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.611980
20343,validation_extract,ML00010600_frag_0,ML00010600,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.670512
20344,validation_extract,ML00010600_frag_1,ML00010600,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.670705
20345,validation_extract,ML00005878_frag_0,ML00005878,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.695933
20346,validation_extract,ML00005878_frag_1,ML00005878,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.696198
20347,validation_extract,ML00005878_frag_2,ML00005878,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.696449
20348,validation_extract,ML00005878_frag_3,ML00005878,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.696656
20349,validation_extract,ML00005878_frag_4,ML00005878,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.696857
20350,validation_extract,ML00005878_frag_5,ML00005878,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.697064
20351,validation_extract,ML00005878_frag_6,ML00005878,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.697289
20352,validation_extract,ML00005878_frag_7,ML00005878,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.697646
20353,validation_extract,ML00005878_frag_8,ML00005878,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.697852
20354,validation_extract,ML00005878_frag_9,ML00005878,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.698059
20355,validation_extract,ML00005878_frag_10,ML00005878,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.698268
20356,validation_extract,ML00008791_frag_0,ML00008791,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.751170
20357,validation_extract,ML00008737_frag_0,ML00008737,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.772600
20358,validation_extract,ML00008737_frag_1,ML00008737,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.772764
20359,validation_extract,ML00008737_frag_2,ML00008737,,6,[6*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.772933
20360,validation_extract,ML00008737_frag_3,ML00008737,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.773089
20361,validation_extract,ML00008550_frag_0,ML00008550,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.803789
20362,validation_extract,ML00008550_frag_1,ML00008550,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.803948
20363,validation_extract,ML00002591_frag_0,ML00002591,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.829956
20364,validation_extract,ML00002591_frag_1,ML00002591,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.830186
20365,validation_extract,ML00002591_frag_2,ML00002591,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.830395
20366,validation_extract,ML00002591_frag_3,ML00002591,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.830591
20367,validation_extract,ML00002591_frag_4,ML00002591,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.830784
20368,validation_extract,ML00002591_frag_5,ML00002591,,7,[7*]NCCCSC,*NCCCSC,True,1,True,SINGLE,2026-03-19 06:57:03.831032
20369,validation_extract,ML00002591_frag_6,ML00002591,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.831232
20370,validation_extract,ML00002591_frag_7,ML00002591,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.831425
20371,validation_extract,ML00002591_frag_8,ML00002591,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.831629
20372,validation_extract,ML00002591_frag_9,ML00002591,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:03.831964
20373,validation_extract,ML00002591_frag_10,ML00002591,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.832173
20374,validation_extract,ML00002591_frag_11,ML00002591,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:03.832497
20375,validation_extract,ML00002591_frag_12,ML00002591,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.832704
20376,validation_extract,ML00001069_frag_0,ML00001069,CHEMBL3828436,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.892788
20377,validation_extract,ML00001069_frag_1,ML00001069,CHEMBL3828436,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.892958
20378,validation_extract,ML00000156_frag_0,ML00000156,CHEMBL1399925,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.917374
20379,validation_extract,ML00000156_frag_1,ML00000156,CHEMBL1399925,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.917539
20380,validation_extract,ML00010221_frag_0,ML00010221,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.943495
20381,validation_extract,ML00010221_frag_1,ML00010221,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.943700
20382,validation_extract,ML00010221_frag_2,ML00010221,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:03.943878
20383,validation_extract,ML00010221_frag_3,ML00010221,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.944055
20384,validation_extract,ML00010221_frag_4,ML00010221,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.944226
20385,validation_extract,ML00010221_frag_5,ML00010221,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.944395
20386,validation_extract,ML00010221_frag_6,ML00010221,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.944730
20387,validation_extract,ML00010221_frag_7,ML00010221,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.944917
20388,validation_extract,ML00010221_frag_8,ML00010221,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.945093
20389,validation_extract,ML00010221_frag_9,ML00010221,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.945256
20390,validation_extract,ML00002801_frag_0,ML00002801,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:03.996578
20391,validation_extract,ML00002801_frag_1,ML00002801,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.996862
20392,validation_extract,ML00002801_frag_2,ML00002801,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.997094
20393,validation_extract,ML00002801_frag_3,ML00002801,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.997349
20394,validation_extract,ML00002801_frag_4,ML00002801,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.997551
20395,validation_extract,ML00002801_frag_5,ML00002801,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.997773
20396,validation_extract,ML00002801_frag_6,ML00002801,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.997967
20397,validation_extract,ML00002801_frag_7,ML00002801,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:03.998179
20398,validation_extract,ML00002801_frag_8,ML00002801,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:03.998557
20399,validation_extract,ML00002801_frag_9,ML00002801,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.998780
20400,validation_extract,ML00002801_frag_10,ML00002801,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:03.999058
20401,validation_extract,ML00002801_frag_11,ML00002801,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:03.999301
20402,validation_extract,ML00000589_frag_0,ML00000589,CHEMBL3827737,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.054531
20403,validation_extract,ML00000589_frag_1,ML00000589,CHEMBL3827737,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.054710
20404,validation_extract,ML00010769_frag_0,ML00010769,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.079728
20405,validation_extract,ML00010769_frag_1,ML00010769,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.079911
20406,validation_extract,ML00006199_frag_0,ML00006199,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.122068
20407,validation_extract,ML00006199_frag_1,ML00006199,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.122310
20408,validation_extract,ML00006199_frag_2,ML00006199,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.122536
20409,validation_extract,ML00006199_frag_3,ML00006199,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.122752
20410,validation_extract,ML00006199_frag_4,ML00006199,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.122969
20411,validation_extract,ML00006199_frag_5,ML00006199,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.123184
20412,validation_extract,ML00006199_frag_6,ML00006199,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.123399
20413,validation_extract,ML00006199_frag_7,ML00006199,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.123616
20414,validation_extract,ML00006199_frag_8,ML00006199,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.123842
20415,validation_extract,ML00006199_frag_9,ML00006199,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.124219
20416,validation_extract,ML00006199_frag_10,ML00006199,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.124441
20417,validation_extract,ML00006199_frag_11,ML00006199,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:04.124938
20418,validation_extract,ML00006199_frag_12,ML00006199,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.125165
20419,validation_extract,ML00003826_frag_0,ML00003826,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.188994
20420,validation_extract,ML00003826_frag_1,ML00003826,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.189219
20421,validation_extract,ML00003826_frag_2,ML00003826,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.189421
20422,validation_extract,ML00003826_frag_3,ML00003826,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.189622
20423,validation_extract,ML00003826_frag_4,ML00003826,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.189825
20424,validation_extract,ML00003826_frag_5,ML00003826,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.190022
20425,validation_extract,ML00003826_frag_6,ML00003826,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.190217
20426,validation_extract,ML00003826_frag_7,ML00003826,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.190410
20427,validation_extract,ML00003826_frag_8,ML00003826,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.190617
20428,validation_extract,ML00003826_frag_9,ML00003826,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2CCC,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2CCC,True,1,True,SINGLE,2026-03-19 06:57:04.191015
20429,validation_extract,ML00003826_frag_10,ML00003826,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.191223
20430,validation_extract,ML00003826_frag_11,ML00003826,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:04.191570
20431,validation_extract,ML00003826_frag_12,ML00003826,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.191773
20432,validation_extract,ML00004321_frag_0,ML00004321,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.253277
20433,validation_extract,ML00004321_frag_1,ML00004321,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.253515
20434,validation_extract,ML00004321_frag_2,ML00004321,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.253738
20435,validation_extract,ML00004321_frag_3,ML00004321,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.253946
20436,validation_extract,ML00004321_frag_4,ML00004321,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.254150
20437,validation_extract,ML00004321_frag_5,ML00004321,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.254353
20438,validation_extract,ML00004321_frag_6,ML00004321,,10,[10*]OC(=O)NC/C=C/c1cnc(C2CC2)nc1,*OC(=O)NC/C=C/c1cnc(C2CC2)nc1,True,1,True,SINGLE,2026-03-19 06:57:04.254775
20439,validation_extract,ML00004321_frag_7,ML00004321,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.255138
20440,validation_extract,ML00004321_frag_8,ML00004321,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.255348
20441,validation_extract,ML00004321_frag_9,ML00004321,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.255553
20442,validation_extract,ML00004321_frag_10,ML00004321,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.255752
20443,validation_extract,ML00001272_frag_0,ML00001272,CHEMBL583090,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.310662
20444,validation_extract,ML00001272_frag_1,ML00001272,CHEMBL583090,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.310934
20445,validation_extract,ML00001272_frag_2,ML00001272,CHEMBL583090,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.311188
20446,validation_extract,ML00001272_frag_3,ML00001272,CHEMBL583090,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.311398
20447,validation_extract,ML00001272_frag_4,ML00001272,CHEMBL583090,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.311605
20448,validation_extract,ML00001272_frag_5,ML00001272,CHEMBL583090,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.311819
20449,validation_extract,ML00001272_frag_6,ML00001272,CHEMBL583090,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.312018
20450,validation_extract,ML00001272_frag_7,ML00001272,CHEMBL583090,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.312379
20451,validation_extract,ML00001272_frag_8,ML00001272,CHEMBL583090,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.312587
20452,validation_extract,ML00001272_frag_9,ML00001272,CHEMBL583090,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.312790
20453,validation_extract,ML00001272_frag_10,ML00001272,CHEMBL583090,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.312988
20454,validation_extract,ML00002211_frag_0,ML00002211,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.366931
20455,validation_extract,ML00002211_frag_1,ML00002211,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.367161
20456,validation_extract,ML00002211_frag_2,ML00002211,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.367380
20457,validation_extract,ML00002211_frag_3,ML00002211,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.367582
20458,validation_extract,ML00002211_frag_4,ML00002211,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.367779
20459,validation_extract,ML00002211_frag_5,ML00002211,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.367975
20460,validation_extract,ML00002211_frag_6,ML00002211,,10,[10*]OC/C=C/c1ccc2ncccc2c1,*OC/C=C/c1ccc2ncccc2c1,True,1,True,SINGLE,2026-03-19 06:57:04.368367
20461,validation_extract,ML00002211_frag_7,ML00002211,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.368729
20462,validation_extract,ML00002211_frag_8,ML00002211,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.368933
20463,validation_extract,ML00002211_frag_9,ML00002211,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.369129
20464,validation_extract,ML00002211_frag_10,ML00002211,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.369326
20465,validation_extract,ML00005875_frag_0,ML00005875,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.423737
20466,validation_extract,ML00005875_frag_1,ML00005875,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.424003
20467,validation_extract,ML00005875_frag_2,ML00005875,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.424257
20468,validation_extract,ML00005875_frag_3,ML00005875,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.424464
20469,validation_extract,ML00005875_frag_4,ML00005875,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.424667
20470,validation_extract,ML00005875_frag_5,ML00005875,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.424869
20471,validation_extract,ML00005875_frag_6,ML00005875,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.425082
20472,validation_extract,ML00005875_frag_7,ML00005875,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.425441
20473,validation_extract,ML00005875_frag_8,ML00005875,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.425651
20474,validation_extract,ML00005875_frag_9,ML00005875,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.425852
20475,validation_extract,ML00002197_frag_0,ML00002197,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.477174
20476,validation_extract,ML00002197_frag_1,ML00002197,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.477479
20477,validation_extract,ML00002197_frag_2,ML00002197,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.477693
20478,validation_extract,ML00002197_frag_3,ML00002197,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.477898
20479,validation_extract,ML00002197_frag_4,ML00002197,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.478102
20480,validation_extract,ML00002197_frag_5,ML00002197,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.478320
20481,validation_extract,ML00002197_frag_6,ML00002197,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.478690
20482,validation_extract,ML00002197_frag_7,ML00002197,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.478900
20483,validation_extract,ML00002197_frag_8,ML00002197,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.479103
20484,validation_extract,ML00002197_frag_9,ML00002197,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.479303
20485,validation_extract,ML00008479_frag_0,ML00008479,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.529914
20486,validation_extract,ML00008479_frag_1,ML00008479,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.530088
20487,validation_extract,ML00008479_frag_2,ML00008479,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.530256
20488,validation_extract,ML00008479_frag_3,ML00008479,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.530405
20489,validation_extract,ML00006301_frag_0,ML00006301,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.563583
20490,validation_extract,ML00006301_frag_1,ML00006301,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.563871
20491,validation_extract,ML00006301_frag_2,ML00006301,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.564126
20492,validation_extract,ML00006301_frag_3,ML00006301,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.564351
20493,validation_extract,ML00006301_frag_4,ML00006301,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.564569
20494,validation_extract,ML00006301_frag_5,ML00006301,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.564786
20495,validation_extract,ML00006301_frag_6,ML00006301,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.565012
20496,validation_extract,ML00006301_frag_7,ML00006301,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.565390
20497,validation_extract,ML00006301_frag_8,ML00006301,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.565614
20498,validation_extract,ML00006301_frag_9,ML00006301,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:04.565973
20499,validation_extract,ML00006301_frag_10,ML00006301,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.566196
20500,validation_extract,ML00004469_frag_0,ML00004469,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.622873
20501,validation_extract,ML00004469_frag_1,ML00004469,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.623136
20502,validation_extract,ML00004469_frag_2,ML00004469,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.623381
20503,validation_extract,ML00004469_frag_3,ML00004469,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.623625
20504,validation_extract,ML00004469_frag_4,ML00004469,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.623864
20505,validation_extract,ML00004469_frag_5,ML00004469,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.624103
20506,validation_extract,ML00004469_frag_6,ML00004469,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.624339
20507,validation_extract,ML00004469_frag_7,ML00004469,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.624576
20508,validation_extract,ML00004469_frag_8,ML00004469,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.624826
20509,validation_extract,ML00004469_frag_9,ML00004469,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.625223
20510,validation_extract,ML00004469_frag_10,ML00004469,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.625469
20511,validation_extract,ML00004469_frag_11,ML00004469,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(OC)cc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(OC)cc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:04.626169
20512,validation_extract,ML00004469_frag_12,ML00004469,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.626425
20513,validation_extract,ML00005227_frag_0,ML00005227,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.690295
20514,validation_extract,ML00005227_frag_1,ML00005227,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.690566
20515,validation_extract,ML00005227_frag_2,ML00005227,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.690819
20516,validation_extract,ML00005227_frag_3,ML00005227,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.691064
20517,validation_extract,ML00005227_frag_4,ML00005227,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.691308
20518,validation_extract,ML00005227_frag_5,ML00005227,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:04.691693
20519,validation_extract,ML00005227_frag_6,ML00005227,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.691946
20520,validation_extract,ML00005227_frag_7,ML00005227,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.692190
20521,validation_extract,ML00005227_frag_8,ML00005227,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.692433
20522,validation_extract,ML00005227_frag_9,ML00005227,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCc1ccccc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:04.693003
20523,validation_extract,ML00005227_frag_10,ML00005227,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.693256
20524,validation_extract,ML00005227_frag_11,ML00005227,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:04.693682
20525,validation_extract,ML00005227_frag_12,ML00005227,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.693931
20526,validation_extract,ML00009567_frag_0,ML00009567,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.761831
20527,validation_extract,ML00009567_frag_1,ML00009567,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.762042
20528,validation_extract,ML00009567_frag_2,ML00009567,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.762239
20529,validation_extract,ML00009567_frag_3,ML00009567,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.762429
20530,validation_extract,ML00009567_frag_4,ML00009567,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.762618
20531,validation_extract,ML00009567_frag_5,ML00009567,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.762806
20532,validation_extract,ML00009567_frag_6,ML00009567,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.762993
20533,validation_extract,ML00009567_frag_7,ML00009567,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.763179
20534,validation_extract,ML00009567_frag_8,ML00009567,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:04.763390
20535,validation_extract,ML00009567_frag_9,ML00009567,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:04.763733
20536,validation_extract,ML00009567_frag_10,ML00009567,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.763943
20537,validation_extract,ML00009567_frag_11,ML00009567,,13,[13*]OC(=O)CNC(=O)OC(C)(C)C,*OC(=O)CNC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:57:04.764235
20538,validation_extract,ML00009567_frag_12,ML00009567,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.764424
20539,validation_extract,ML00007013_frag_0,ML00007013,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.823785
20540,validation_extract,ML00007013_frag_1,ML00007013,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.823957
20541,validation_extract,ML00007013_frag_2,ML00007013,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:04.824116
20542,validation_extract,ML00007013_frag_3,ML00007013,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.824269
20543,validation_extract,ML00007013_frag_4,ML00007013,,10,[10*]OCC(F)(F)F,*OCC(F)(F)F,True,1,True,SINGLE,2026-03-19 06:57:04.824480
20544,validation_extract,ML00007013_frag_5,ML00007013,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.824633
20545,validation_extract,ML00007013_frag_6,ML00007013,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:04.824794
20546,validation_extract,ML00007013_frag_7,ML00007013,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.824945
20547,validation_extract,ML00007013_frag_8,ML00007013,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.825093
20548,validation_extract,ML00005371_frag_0,ML00005371,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.874855
20549,validation_extract,ML00005371_frag_1,ML00005371,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.875164
20550,validation_extract,ML00005371_frag_2,ML00005371,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.875439
20551,validation_extract,ML00005371_frag_3,ML00005371,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.875716
20552,validation_extract,ML00005371_frag_4,ML00005371,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.875990
20553,validation_extract,ML00005371_frag_5,ML00005371,,7,[7*]NOCOCCOC,*NOCOCCOC,True,1,True,SINGLE,2026-03-19 06:57:04.876336
20554,validation_extract,ML00005371_frag_6,ML00005371,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.876611
20555,validation_extract,ML00005371_frag_7,ML00005371,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.876883
20556,validation_extract,ML00005371_frag_8,ML00005371,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:04.877151
20557,validation_extract,ML00005371_frag_9,ML00005371,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)NCCCCCC(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)NCCCCCC(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,True,1,True,SINGLE,2026-03-19 06:57:04.877911
20558,validation_extract,ML00005371_frag_10,ML00005371,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.878199
20559,validation_extract,ML00005371_frag_11,ML00005371,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:04.878632
20560,validation_extract,ML00005371_frag_12,ML00005371,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.878909
20561,validation_extract,ML00004115_frag_0,ML00004115,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:04.941009
20562,validation_extract,ML00004115_frag_1,ML00004115,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.941239
20563,validation_extract,ML00004115_frag_2,ML00004115,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.941457
20564,validation_extract,ML00004115_frag_3,ML00004115,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:57:04.941675
20565,validation_extract,ML00004115_frag_4,ML00004115,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.941874
20566,validation_extract,ML00004115_frag_5,ML00004115,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.942072
20567,validation_extract,ML00004115_frag_6,ML00004115,,10,[10*]OC(=O)NC/C=C/c1ccccc1,*OC(=O)NC/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:04.942434
20568,validation_extract,ML00004115_frag_7,ML00004115,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:04.942786
20569,validation_extract,ML00004115_frag_8,ML00004115,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.942989
20570,validation_extract,ML00004115_frag_9,ML00004115,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:04.943190
20571,validation_extract,ML00004115_frag_10,ML00004115,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:04.943393
20572,validation_extract,ML00004115_frag_11,ML00004115,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:04.943591
20573,validation_extract,ML00004580_frag_0,ML00004580,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.002610
20574,validation_extract,ML00004580_frag_1,ML00004580,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.002872
20575,validation_extract,ML00004580_frag_2,ML00004580,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.003122
20576,validation_extract,ML00004580_frag_3,ML00004580,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.003362
20577,validation_extract,ML00004580_frag_4,ML00004580,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.003603
20578,validation_extract,ML00004580_frag_5,ML00004580,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:05.003975
20579,validation_extract,ML00004580_frag_6,ML00004580,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.004219
20580,validation_extract,ML00004580_frag_7,ML00004580,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.004458
20581,validation_extract,ML00004580_frag_8,ML00004580,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.004692
20582,validation_extract,ML00004580_frag_9,ML00004580,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccn1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:05.005223
20583,validation_extract,ML00004580_frag_10,ML00004580,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.005474
20584,validation_extract,ML00004580_frag_11,ML00004580,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:05.005888
20585,validation_extract,ML00004580_frag_12,ML00004580,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.006131
20586,validation_extract,ML00007711_frag_0,ML00007711,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.068036
20587,validation_extract,ML00007711_frag_1,ML00007711,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.068224
20588,validation_extract,ML00008681_frag_0,ML00008681,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.093094
20589,validation_extract,ML00008681_frag_1,ML00008681,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.093284
20590,validation_extract,ML00005865_frag_0,ML00005865,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.121089
20591,validation_extract,ML00005865_frag_1,ML00005865,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.121328
20592,validation_extract,ML00005865_frag_2,ML00005865,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.121552
20593,validation_extract,ML00005865_frag_3,ML00005865,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.121762
20594,validation_extract,ML00005865_frag_4,ML00005865,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.121972
20595,validation_extract,ML00005865_frag_5,ML00005865,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.122177
20596,validation_extract,ML00005865_frag_6,ML00005865,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:05.122394
20597,validation_extract,ML00005865_frag_7,ML00005865,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.122758
20598,validation_extract,ML00005865_frag_8,ML00005865,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.122970
20599,validation_extract,ML00005865_frag_9,ML00005865,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1ccc(Cl)c(Cl)c1,*OC(=O)N1CC(C)(C)C[C@@H]1c1ccc(Cl)c(Cl)c1,True,1,True,SINGLE,2026-03-19 06:57:05.123406
20600,validation_extract,ML00005865_frag_10,ML00005865,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.123620
20601,validation_extract,ML00005380_frag_0,ML00005380,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.187938
20602,validation_extract,ML00005380_frag_1,ML00005380,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.188227
20603,validation_extract,ML00005380_frag_2,ML00005380,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.188501
20604,validation_extract,ML00005380_frag_3,ML00005380,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.188767
20605,validation_extract,ML00005380_frag_4,ML00005380,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.189031
20606,validation_extract,ML00005380_frag_5,ML00005380,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.189291
20607,validation_extract,ML00005380_frag_6,ML00005380,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.189549
20608,validation_extract,ML00005380_frag_7,ML00005380,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.189808
20609,validation_extract,ML00005380_frag_8,ML00005380,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:05.190082
20610,validation_extract,ML00005380_frag_9,ML00005380,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.190505
20611,validation_extract,ML00005380_frag_10,ML00005380,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.190771
20612,validation_extract,ML00005380_frag_11,ML00005380,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CC#Cc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4C3CC3)CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCN2CCN(CC#Cc3ccc4c(c3)c(=O)c(C(=O)OCC)cn4C3CC3)CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:05.191590
20613,validation_extract,ML00005380_frag_12,ML00005380,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.191874
20614,validation_extract,ML00003284_frag_0,ML00003284,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.254023
20615,validation_extract,ML00003284_frag_1,ML00003284,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.254274
20616,validation_extract,ML00003284_frag_2,ML00003284,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.254509
20617,validation_extract,ML00003284_frag_3,ML00003284,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.254714
20618,validation_extract,ML00003284_frag_4,ML00003284,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.254912
20619,validation_extract,ML00003284_frag_5,ML00003284,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.255107
20620,validation_extract,ML00003284_frag_6,ML00003284,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:05.255313
20621,validation_extract,ML00003284_frag_7,ML00003284,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.255680
20622,validation_extract,ML00003284_frag_8,ML00003284,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.255886
20623,validation_extract,ML00003284_frag_9,ML00003284,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.256083
20624,validation_extract,ML00002876_frag_0,ML00002876,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.314631
20625,validation_extract,ML00002876_frag_1,ML00002876,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.314883
20626,validation_extract,ML00002876_frag_2,ML00002876,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.315097
20627,validation_extract,ML00002876_frag_3,ML00002876,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.315307
20628,validation_extract,ML00002876_frag_4,ML00002876,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.315507
20629,validation_extract,ML00002876_frag_5,ML00002876,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.315753
20630,validation_extract,ML00002876_frag_6,ML00002876,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.316126
20631,validation_extract,ML00002876_frag_7,ML00002876,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.316340
20632,validation_extract,ML00002876_frag_8,ML00002876,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.316592
20633,validation_extract,ML00002838_frag_0,ML00002838,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.380170
20634,validation_extract,ML00002838_frag_1,ML00002838,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.380468
20635,validation_extract,ML00002838_frag_2,ML00002838,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.380713
20636,validation_extract,ML00002838_frag_3,ML00002838,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.380947
20637,validation_extract,ML00002838_frag_4,ML00002838,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.381437
20638,validation_extract,ML00002838_frag_5,ML00002838,,10,[10*]OCC#Cc1cnc2c(F)cccc2c1,*OCC#Cc1cnc2c(F)cccc2c1,True,1,True,SINGLE,2026-03-19 06:57:05.381962
20639,validation_extract,ML00002838_frag_6,ML00002838,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.382352
20640,validation_extract,ML00002838_frag_7,ML00002838,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.382677
20641,validation_extract,ML00002838_frag_8,ML00002838,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.382900
20642,validation_extract,ML00002838_frag_9,ML00002838,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.383091
20643,validation_extract,ML00002838_frag_10,ML00002838,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:05.383301
20644,validation_extract,ML00003828_frag_0,ML00003828,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.457725
20645,validation_extract,ML00003828_frag_1,ML00003828,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.458015
20646,validation_extract,ML00003828_frag_2,ML00003828,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.458221
20647,validation_extract,ML00003828_frag_3,ML00003828,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.458570
20648,validation_extract,ML00003828_frag_4,ML00003828,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.458825
20649,validation_extract,ML00003828_frag_5,ML00003828,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.459047
20650,validation_extract,ML00003828_frag_6,ML00003828,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.459234
20651,validation_extract,ML00003828_frag_7,ML00003828,,10,[10*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:57:05.459544
20652,validation_extract,ML00003828_frag_8,ML00003828,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.459836
20653,validation_extract,ML00003828_frag_9,ML00003828,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.460210
20654,validation_extract,ML00003828_frag_10,ML00003828,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.460488
20655,validation_extract,ML00003828_frag_11,ML00003828,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:05.460952
20656,validation_extract,ML00003828_frag_12,ML00003828,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.461166
20657,validation_extract,ML00008790_frag_0,ML00008790,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.532054
20658,validation_extract,ML00007445_frag_0,ML00007445,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.583980
20659,validation_extract,ML00007445_frag_1,ML00007445,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.584165
20660,validation_extract,ML00003589_frag_0,ML00003589,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.615824
20661,validation_extract,ML00003589_frag_1,ML00003589,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.616071
20662,validation_extract,ML00003589_frag_2,ML00003589,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.616305
20663,validation_extract,ML00003589_frag_3,ML00003589,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.616532
20664,validation_extract,ML00003589_frag_4,ML00003589,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.616738
20665,validation_extract,ML00003589_frag_5,ML00003589,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.617121
20666,validation_extract,ML00003589_frag_6,ML00003589,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.617330
20667,validation_extract,ML00003589_frag_7,ML00003589,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:05.617666
20668,validation_extract,ML00003589_frag_8,ML00003589,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.617874
20669,validation_extract,ML00003868_frag_0,ML00003868,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.672686
20670,validation_extract,ML00003868_frag_1,ML00003868,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.672939
20671,validation_extract,ML00003868_frag_2,ML00003868,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.673167
20672,validation_extract,ML00003868_frag_3,ML00003868,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.673353
20673,validation_extract,ML00003868_frag_4,ML00003868,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.673549
20674,validation_extract,ML00003868_frag_5,ML00003868,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:57:05.673795
20675,validation_extract,ML00003868_frag_6,ML00003868,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.673991
20676,validation_extract,ML00003868_frag_7,ML00003868,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.674192
20677,validation_extract,ML00003868_frag_8,ML00003868,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.674386
20678,validation_extract,ML00003868_frag_9,ML00003868,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.674744
20679,validation_extract,ML00003868_frag_10,ML00003868,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.674959
20680,validation_extract,ML00003868_frag_11,ML00003868,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:05.675327
20681,validation_extract,ML00003868_frag_12,ML00003868,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.675532
20682,validation_extract,ML00004834_frag_0,ML00004834,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.744162
20683,validation_extract,ML00004834_frag_1,ML00004834,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.744420
20684,validation_extract,ML00004834_frag_2,ML00004834,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.744731
20685,validation_extract,ML00004834_frag_3,ML00004834,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.744960
20686,validation_extract,ML00004834_frag_4,ML00004834,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.745184
20687,validation_extract,ML00004834_frag_5,ML00004834,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.745408
20688,validation_extract,ML00004834_frag_6,ML00004834,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:05.745642
20689,validation_extract,ML00004834_frag_7,ML00004834,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.746043
20690,validation_extract,ML00004834_frag_8,ML00004834,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.746270
20691,validation_extract,ML00004834_frag_9,ML00004834,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:05.746613
20692,validation_extract,ML00004834_frag_10,ML00004834,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.746839
20693,validation_extract,ML00008473_frag_0,ML00008473,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.799797
20694,validation_extract,ML00008473_frag_1,ML00008473,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.799967
20695,validation_extract,ML00003151_frag_0,ML00003151,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.825643
20696,validation_extract,ML00003151_frag_1,ML00003151,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.825876
20697,validation_extract,ML00003151_frag_2,ML00003151,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:05.826094
20698,validation_extract,ML00003151_frag_3,ML00003151,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.826341
20699,validation_extract,ML00003151_frag_4,ML00003151,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:05.826600
20700,validation_extract,ML00003151_frag_5,ML00003151,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.826809
20701,validation_extract,ML00003151_frag_6,ML00003151,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.827016
20702,validation_extract,ML00003151_frag_7,ML00003151,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.827413
20703,validation_extract,ML00003151_frag_8,ML00003151,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.827626
20704,validation_extract,ML00003151_frag_9,ML00003151,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.827832
20705,validation_extract,ML00003151_frag_10,ML00003151,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.828033
20706,validation_extract,ML00000947_frag_0,ML00000947,CHEMBL12204,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.884651
20707,validation_extract,ML00000947_frag_1,ML00000947,CHEMBL12204,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.884916
20708,validation_extract,ML00000947_frag_2,ML00000947,CHEMBL12204,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.885167
20709,validation_extract,ML00000947_frag_3,ML00000947,CHEMBL12204,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.885392
20710,validation_extract,ML00000947_frag_4,ML00000947,CHEMBL12204,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.885607
20711,validation_extract,ML00000947_frag_5,ML00000947,CHEMBL12204,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.885815
20712,validation_extract,ML00000947_frag_6,ML00000947,CHEMBL12204,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:05.886034
20713,validation_extract,ML00000947_frag_7,ML00000947,CHEMBL12204,11,[11*]OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.886420
20714,validation_extract,ML00000947_frag_8,ML00000947,CHEMBL12204,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.886636
20715,validation_extract,ML00000947_frag_9,ML00000947,CHEMBL12204,13,[13*]OC(=O)N1CCOC1,*OC(=O)N1CCOC1,True,1,True,SINGLE,2026-03-19 06:57:05.886932
20716,validation_extract,ML00000947_frag_10,ML00000947,CHEMBL12204,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.887144
20717,validation_extract,ML00010712_frag_0,ML00010712,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:05.942143
20718,validation_extract,ML00010712_frag_1,ML00010712,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.942340
20719,validation_extract,ML00010712_frag_2,ML00010712,,4,[4*]OC(=O)OC,*OC(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:05.942565
20720,validation_extract,ML00010712_frag_3,ML00010712,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.942744
20721,validation_extract,ML00010712_frag_4,ML00010712,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:05.942928
20722,validation_extract,ML00010712_frag_5,ML00010712,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.943111
20723,validation_extract,ML00010712_frag_6,ML00010712,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.943292
20724,validation_extract,ML00010712_frag_7,ML00010712,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:05.943471
20725,validation_extract,ML00010712_frag_8,ML00010712,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:05.943805
20726,validation_extract,ML00010712_frag_9,ML00010712,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.943990
20727,validation_extract,ML00010712_frag_10,ML00010712,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:05.944158
20728,validation_extract,ML00003107_frag_0,ML00003107,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.000912
20729,validation_extract,ML00003107_frag_1,ML00003107,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.001150
20730,validation_extract,ML00003107_frag_2,ML00003107,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.001372
20731,validation_extract,ML00003107_frag_3,ML00003107,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.001629
20732,validation_extract,ML00003107_frag_4,ML00003107,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:06.001893
20733,validation_extract,ML00003107_frag_5,ML00003107,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.002107
20734,validation_extract,ML00003107_frag_6,ML00003107,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.002317
20735,validation_extract,ML00003107_frag_7,ML00003107,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.002724
20736,validation_extract,ML00003107_frag_8,ML00003107,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.002938
20737,validation_extract,ML00003107_frag_9,ML00003107,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.003148
20738,validation_extract,ML00003107_frag_10,ML00003107,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.003356
20739,validation_extract,ML00002814_frag_0,ML00002814,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.056887
20740,validation_extract,ML00002814_frag_1,ML00002814,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.057151
20741,validation_extract,ML00002814_frag_2,ML00002814,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.057407
20742,validation_extract,ML00002814_frag_3,ML00002814,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.057618
20743,validation_extract,ML00002814_frag_4,ML00002814,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.057823
20744,validation_extract,ML00002814_frag_5,ML00002814,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.058026
20745,validation_extract,ML00002814_frag_6,ML00002814,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.058241
20746,validation_extract,ML00002814_frag_7,ML00002814,,11,[11*]O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:06.058589
20747,validation_extract,ML00002814_frag_8,ML00002814,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.058800
20748,validation_extract,ML00002814_frag_9,ML00002814,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.059002
20749,validation_extract,ML00002814_frag_10,ML00002814,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.059202
20750,validation_extract,ML00010190_frag_0,ML00010190,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.112299
20751,validation_extract,ML00010190_frag_1,ML00010190,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.112486
20752,validation_extract,ML00001527_frag_0,ML00001527,CHEMBL3650148,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.140764
20753,validation_extract,ML00001527_frag_1,ML00001527,CHEMBL3650148,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.141100
20754,validation_extract,ML00001527_frag_2,ML00001527,CHEMBL3650148,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.141423
20755,validation_extract,ML00001527_frag_3,ML00001527,CHEMBL3650148,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.141688
20756,validation_extract,ML00001527_frag_4,ML00001527,CHEMBL3650148,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.141948
20757,validation_extract,ML00001527_frag_5,ML00001527,CHEMBL3650148,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.142206
20758,validation_extract,ML00001527_frag_6,ML00001527,CHEMBL3650148,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.142477
20759,validation_extract,ML00001527_frag_7,ML00001527,CHEMBL3650148,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.142978
20760,validation_extract,ML00001527_frag_8,ML00001527,CHEMBL3650148,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.143246
20761,validation_extract,ML00001527_frag_9,ML00001527,CHEMBL3650148,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:06.143660
20762,validation_extract,ML00001527_frag_10,ML00001527,CHEMBL3650148,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.143922
20763,validation_extract,ML00000362_frag_0,ML00000362,CHEMBL419849,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.197850
20764,validation_extract,ML00000362_frag_1,ML00000362,CHEMBL419849,11,[11*]=NOCC(=O)NCc1cccnc1,*=NOCC(=O)NCc1cccnc1,True,1,True,DOUBLE,2026-03-19 06:57:06.198205
20765,validation_extract,ML00001855_frag_0,ML00001855,CHEMBL3915384,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.222440
20766,validation_extract,ML00001855_frag_1,ML00001855,CHEMBL3915384,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.222605
20767,validation_extract,ML00001855_frag_2,ML00001855,CHEMBL3915384,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.222768
20768,validation_extract,ML00001855_frag_3,ML00001855,CHEMBL3915384,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.222922
20769,validation_extract,ML00001855_frag_4,ML00001855,CHEMBL3915384,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.223074
20770,validation_extract,ML00008724_frag_0,ML00008724,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.256336
20771,validation_extract,ML00008724_frag_1,ML00008724,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.256504
20772,validation_extract,ML00008724_frag_2,ML00008724,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.256660
20773,validation_extract,ML00008724_frag_3,ML00008724,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.256807
20774,validation_extract,ML00007720_frag_0,ML00007720,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.287233
20775,validation_extract,ML00007720_frag_1,ML00007720,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.287416
20776,validation_extract,ML00001856_frag_0,ML00001856,CHEMBL2012392,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.318655
20777,validation_extract,ML00004404_frag_0,ML00004404,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.341994
20778,validation_extract,ML00004404_frag_1,ML00004404,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.342249
20779,validation_extract,ML00004404_frag_2,ML00004404,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.342488
20780,validation_extract,ML00004404_frag_3,ML00004404,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.342722
20781,validation_extract,ML00004404_frag_4,ML00004404,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.342953
20782,validation_extract,ML00004404_frag_5,ML00004404,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:06.343343
20783,validation_extract,ML00004404_frag_6,ML00004404,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.343579
20784,validation_extract,ML00004404_frag_7,ML00004404,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.343809
20785,validation_extract,ML00004404_frag_8,ML00004404,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.344035
20786,validation_extract,ML00004404_frag_9,ML00004404,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.344429
20787,validation_extract,ML00004404_frag_10,ML00004404,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.344667
20788,validation_extract,ML00004404_frag_11,ML00004404,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CCc2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:06.345172
20789,validation_extract,ML00004404_frag_12,ML00004404,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.345412
20790,validation_extract,ML00008529_frag_0,ML00008529,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.406048
20791,validation_extract,ML00008529_frag_1,ML00008529,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.406234
20792,validation_extract,ML00006437_frag_0,ML00006437,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.431782
20793,validation_extract,ML00006437_frag_1,ML00006437,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.432009
20794,validation_extract,ML00006437_frag_2,ML00006437,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.432217
20795,validation_extract,ML00006437_frag_3,ML00006437,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.432426
20796,validation_extract,ML00006437_frag_4,ML00006437,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.432630
20797,validation_extract,ML00006437_frag_5,ML00006437,,7,[7*]NCCCc1ccccc1,*NCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:06.432957
20798,validation_extract,ML00006437_frag_6,ML00006437,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.433167
20799,validation_extract,ML00006437_frag_7,ML00006437,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.433371
20800,validation_extract,ML00006437_frag_8,ML00006437,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.433571
20801,validation_extract,ML00006437_frag_9,ML00006437,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:06.433904
20802,validation_extract,ML00006437_frag_10,ML00006437,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.434112
20803,validation_extract,ML00006437_frag_11,ML00006437,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:06.434434
20804,validation_extract,ML00006437_frag_12,ML00006437,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.434644
20805,validation_extract,ML00002428_frag_0,ML00002428,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.494579
20806,validation_extract,ML00002428_frag_1,ML00002428,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.494839
20807,validation_extract,ML00002428_frag_2,ML00002428,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.495087
20808,validation_extract,ML00002428_frag_3,ML00002428,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.495289
20809,validation_extract,ML00002428_frag_4,ML00002428,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.495492
20810,validation_extract,ML00002428_frag_5,ML00002428,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.495700
20811,validation_extract,ML00002428_frag_6,ML00002428,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.496052
20812,validation_extract,ML00002428_frag_7,ML00002428,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.496256
20813,validation_extract,ML00002428_frag_8,ML00002428,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.496452
20814,validation_extract,ML00007137_frag_0,ML00007137,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.544084
20815,validation_extract,ML00007137_frag_1,ML00007137,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.544252
20816,validation_extract,ML00007137_frag_2,ML00007137,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.544407
20817,validation_extract,ML00007137_frag_3,ML00007137,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.544555
20818,validation_extract,ML00007137_frag_4,ML00007137,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.544707
20819,validation_extract,ML00007137_frag_5,ML00007137,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.544854
20820,validation_extract,ML00007137_frag_6,ML00007137,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.544999
20821,validation_extract,ML00007137_frag_7,ML00007137,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.545142
20822,validation_extract,ML00007137_frag_8,ML00007137,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.545285
20823,validation_extract,ML00007137_frag_9,ML00007137,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.545426
20824,validation_extract,ML00007137_frag_10,ML00007137,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.545568
20825,validation_extract,ML00004289_frag_0,ML00004289,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.599784
20826,validation_extract,ML00004289_frag_1,ML00004289,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.600019
20827,validation_extract,ML00004289_frag_2,ML00004289,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.600246
20828,validation_extract,ML00004289_frag_3,ML00004289,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.600461
20829,validation_extract,ML00004289_frag_4,ML00004289,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.600659
20830,validation_extract,ML00004289_frag_5,ML00004289,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.600871
20831,validation_extract,ML00004289_frag_6,ML00004289,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.601222
20832,validation_extract,ML00004289_frag_7,ML00004289,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.601422
20833,validation_extract,ML00004289_frag_8,ML00004289,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:06.601739
20834,validation_extract,ML00004289_frag_9,ML00004289,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.601940
20835,validation_extract,ML00006180_frag_0,ML00006180,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.655015
20836,validation_extract,ML00006180_frag_1,ML00006180,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.655287
20837,validation_extract,ML00006180_frag_2,ML00006180,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.655537
20838,validation_extract,ML00006180_frag_3,ML00006180,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:06.655913
20839,validation_extract,ML00006180_frag_4,ML00006180,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.656149
20840,validation_extract,ML00006180_frag_5,ML00006180,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.656376
20841,validation_extract,ML00006180_frag_6,ML00006180,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.656613
20842,validation_extract,ML00006180_frag_7,ML00006180,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.656999
20843,validation_extract,ML00006180_frag_8,ML00006180,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.657560
20844,validation_extract,ML00006180_frag_9,ML00006180,,13,[13*]O/C=C\Cc1cncc2ccccc12,*O/C=C\Cc1cncc2ccccc12,True,1,True,SINGLE,2026-03-19 06:57:06.658296
20845,validation_extract,ML00006180_frag_10,ML00006180,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.658564
20846,validation_extract,ML00003137_frag_0,ML00003137,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.717911
20847,validation_extract,ML00003137_frag_1,ML00003137,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.718141
20848,validation_extract,ML00003137_frag_2,ML00003137,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.718353
20849,validation_extract,ML00003137_frag_3,ML00003137,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.718552
20850,validation_extract,ML00003137_frag_4,ML00003137,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.718749
20851,validation_extract,ML00003137_frag_5,ML00003137,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.718943
20852,validation_extract,ML00003137_frag_6,ML00003137,,10,[10*]OC/C=C/c1ccc2ccccc2c1,*OC/C=C/c1ccc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:06.719338
20853,validation_extract,ML00003137_frag_7,ML00003137,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.719696
20854,validation_extract,ML00003137_frag_8,ML00003137,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.719901
20855,validation_extract,ML00003137_frag_9,ML00003137,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.720100
20856,validation_extract,ML00003137_frag_10,ML00003137,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.720292
20857,validation_extract,ML00010577_frag_0,ML00010577,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.774381
20858,validation_extract,ML00010577_frag_1,ML00010577,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.774593
20859,validation_extract,ML00010577_frag_2,ML00010577,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.774792
20860,validation_extract,ML00010577_frag_3,ML00010577,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.774985
20861,validation_extract,ML00010577_frag_4,ML00010577,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.775165
20862,validation_extract,ML00010577_frag_5,ML00010577,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.775350
20863,validation_extract,ML00010577_frag_6,ML00010577,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.775687
20864,validation_extract,ML00010577_frag_7,ML00010577,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.775875
20865,validation_extract,ML00010577_frag_8,ML00010577,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.776049
20866,validation_extract,ML00007928_frag_0,ML00007928,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.825732
20867,validation_extract,ML00007928_frag_1,ML00007928,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.825940
20868,validation_extract,ML00005411_frag_0,ML00005411,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.859226
20869,validation_extract,ML00005411_frag_1,ML00005411,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.859704
20870,validation_extract,ML00005411_frag_2,ML00005411,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.860015
20871,validation_extract,ML00005411_frag_3,ML00005411,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.860279
20872,validation_extract,ML00005411_frag_4,ML00005411,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.860642
20873,validation_extract,ML00005411_frag_5,ML00005411,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.860912
20874,validation_extract,ML00005411_frag_6,ML00005411,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.861185
20875,validation_extract,ML00005411_frag_7,ML00005411,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.861745
20876,validation_extract,ML00005411_frag_8,ML00005411,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.862026
20877,validation_extract,ML00005411_frag_9,ML00005411,,13,[13*]O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,*O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,True,1,True,SINGLE,2026-03-19 06:57:06.862936
20878,validation_extract,ML00005411_frag_10,ML00005411,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.863287
20879,validation_extract,ML00000146_frag_0,ML00000146,CHEMBL455735,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:06.930700
20880,validation_extract,ML00000146_frag_1,ML00000146,CHEMBL455735,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.931040
20881,validation_extract,ML00000146_frag_2,ML00000146,CHEMBL455735,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.931362
20882,validation_extract,ML00000146_frag_3,ML00000146,CHEMBL455735,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:06.931858
20883,validation_extract,ML00000146_frag_4,ML00000146,CHEMBL455735,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.932134
20884,validation_extract,ML00000146_frag_5,ML00000146,CHEMBL455735,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:06.932386
20885,validation_extract,ML00000146_frag_6,ML00000146,CHEMBL455735,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.932747
20886,validation_extract,ML00000146_frag_7,ML00000146,CHEMBL455735,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.933006
20887,validation_extract,ML00000146_frag_8,ML00000146,CHEMBL455735,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:06.933259
20888,validation_extract,ML00000146_frag_9,ML00000146,CHEMBL455735,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:06.934077
20889,validation_extract,ML00000146_frag_10,ML00000146,CHEMBL455735,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.934331
20890,validation_extract,ML00000146_frag_11,ML00000146,CHEMBL455735,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:06.934875
20891,validation_extract,ML00000146_frag_12,ML00000146,CHEMBL455735,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:06.935129
20892,validation_extract,ML00008698_frag_0,ML00008698,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:57:07.006365
20893,validation_extract,ML00008698_frag_1,ML00008698,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.006550
20894,validation_extract,ML00008698_frag_2,ML00008698,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.006703
20895,validation_extract,ML00008698_frag_3,ML00008698,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.006851
20896,validation_extract,ML00007408_frag_0,ML00007408,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.041653
20897,validation_extract,ML00007408_frag_1,ML00007408,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.041857
20898,validation_extract,ML00003341_frag_0,ML00003341,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.075330
20899,validation_extract,ML00003341_frag_1,ML00003341,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.075552
20900,validation_extract,ML00003341_frag_2,ML00003341,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.075764
20901,validation_extract,ML00003341_frag_3,ML00003341,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.075961
20902,validation_extract,ML00003341_frag_4,ML00003341,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.076158
20903,validation_extract,ML00003341_frag_5,ML00003341,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.076362
20904,validation_extract,ML00003341_frag_6,ML00003341,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.076553
20905,validation_extract,ML00003341_frag_7,ML00003341,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.076745
20906,validation_extract,ML00003341_frag_8,ML00003341,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.076932
20907,validation_extract,ML00003341_frag_9,ML00003341,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(N)=O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(N)=O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.077316
20908,validation_extract,ML00003341_frag_10,ML00003341,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.077518
20909,validation_extract,ML00003341_frag_11,ML00003341,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:07.077863
20910,validation_extract,ML00003341_frag_12,ML00003341,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.078067
20911,validation_extract,ML00005529_frag_0,ML00005529,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.140580
20912,validation_extract,ML00005529_frag_1,ML00005529,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.140815
20913,validation_extract,ML00005529_frag_2,ML00005529,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.141029
20914,validation_extract,ML00005529_frag_3,ML00005529,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.141237
20915,validation_extract,ML00005529_frag_4,ML00005529,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.141442
20916,validation_extract,ML00005529_frag_5,ML00005529,,7,[7*]=NOCCCCCC,*=NOCCCCCC,True,1,True,DOUBLE,2026-03-19 06:57:07.141729
20917,validation_extract,ML00005529_frag_6,ML00005529,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.141936
20918,validation_extract,ML00005529_frag_7,ML00005529,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.142141
20919,validation_extract,ML00005529_frag_8,ML00005529,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.142342
20920,validation_extract,ML00005529_frag_9,ML00005529,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.142717
20921,validation_extract,ML00005529_frag_10,ML00005529,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.142929
20922,validation_extract,ML00005529_frag_11,ML00005529,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:07.143307
20923,validation_extract,ML00005529_frag_12,ML00005529,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.143515
20924,validation_extract,ML00003748_frag_0,ML00003748,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.206356
20925,validation_extract,ML00003748_frag_1,ML00003748,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.206566
20926,validation_extract,ML00003748_frag_2,ML00003748,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.206762
20927,validation_extract,ML00003748_frag_3,ML00003748,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.206950
20928,validation_extract,ML00003748_frag_4,ML00003748,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.207133
20929,validation_extract,ML00003748_frag_5,ML00003748,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.207317
20930,validation_extract,ML00003748_frag_6,ML00003748,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.207497
20931,validation_extract,ML00003748_frag_7,ML00003748,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.207681
20932,validation_extract,ML00003748_frag_8,ML00003748,,10,[10*]OCCCc1ccccc1,*OCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:07.207984
20933,validation_extract,ML00003748_frag_9,ML00003748,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.208326
20934,validation_extract,ML00003748_frag_10,ML00003748,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.208516
20935,validation_extract,ML00003748_frag_11,ML00003748,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.208700
20936,validation_extract,ML00003748_frag_12,ML00003748,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.208879
20937,validation_extract,ML00007739_frag_0,ML00007739,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.267753
20938,validation_extract,ML00007739_frag_1,ML00007739,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.267919
20939,validation_extract,ML00007739_frag_2,ML00007739,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.268079
20940,validation_extract,ML00008508_frag_0,ML00008508,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.295300
20941,validation_extract,ML00008508_frag_1,ML00008508,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.295472
20942,validation_extract,ML00008508_frag_2,ML00008508,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.295624
20943,validation_extract,ML00006416_frag_0,ML00006416,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.326425
20944,validation_extract,ML00006416_frag_1,ML00006416,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.326665
20945,validation_extract,ML00006416_frag_2,ML00006416,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.326886
20946,validation_extract,ML00006416_frag_3,ML00006416,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.327104
20947,validation_extract,ML00006416_frag_4,ML00006416,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.327323
20948,validation_extract,ML00006416_frag_5,ML00006416,,7,[7*]NCC1CCCCCCC1,*NCC1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:57:07.327664
20949,validation_extract,ML00006416_frag_6,ML00006416,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.327886
20950,validation_extract,ML00006416_frag_7,ML00006416,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.328104
20951,validation_extract,ML00006416_frag_8,ML00006416,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.328315
20952,validation_extract,ML00006416_frag_9,ML00006416,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:07.328666
20953,validation_extract,ML00006416_frag_10,ML00006416,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.328883
20954,validation_extract,ML00006416_frag_11,ML00006416,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:07.329219
20955,validation_extract,ML00006416_frag_12,ML00006416,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.329436
20956,validation_extract,ML00002650_frag_0,ML00002650,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.392005
20957,validation_extract,ML00002650_frag_1,ML00002650,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.392258
20958,validation_extract,ML00002650_frag_2,ML00002650,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.392485
20959,validation_extract,ML00002650_frag_3,ML00002650,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.392676
20960,validation_extract,ML00002650_frag_4,ML00002650,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.392882
20961,validation_extract,ML00002650_frag_5,ML00002650,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.393085
20962,validation_extract,ML00002650_frag_6,ML00002650,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:07.393281
20963,validation_extract,ML00002650_frag_7,ML00002650,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.393649
20964,validation_extract,ML00002650_frag_8,ML00002650,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.393842
20965,validation_extract,ML00002650_frag_9,ML00002650,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.394041
20966,validation_extract,ML00002828_frag_0,ML00002828,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.447135
20967,validation_extract,ML00002828_frag_1,ML00002828,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.447362
20968,validation_extract,ML00002828_frag_2,ML00002828,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.447577
20969,validation_extract,ML00002828_frag_3,ML00002828,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.447791
20970,validation_extract,ML00002828_frag_4,ML00002828,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.448013
20971,validation_extract,ML00002828_frag_5,ML00002828,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.448239
20972,validation_extract,ML00002828_frag_6,ML00002828,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.448463
20973,validation_extract,ML00002828_frag_7,ML00002828,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.448676
20974,validation_extract,ML00002828_frag_8,ML00002828,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.448883
20975,validation_extract,ML00002828_frag_9,ML00002828,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)Cc2ccccc2)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)Cc2ccccc2)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.449366
20976,validation_extract,ML00002828_frag_10,ML00002828,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.449578
20977,validation_extract,ML00002828_frag_11,ML00002828,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:07.449930
20978,validation_extract,ML00002828_frag_12,ML00002828,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.450137
20979,validation_extract,ML00001890_frag_0,ML00001890,CHEMBL565044,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.512335
20980,validation_extract,ML00001890_frag_1,ML00001890,CHEMBL565044,7,[7*]SC(C)=O,*SC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:07.512559
20981,validation_extract,ML00001890_frag_2,ML00001890,CHEMBL565044,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.512721
20982,validation_extract,ML00005005_frag_0,ML00005005,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.545768
20983,validation_extract,ML00005005_frag_1,ML00005005,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.546060
20984,validation_extract,ML00005005_frag_2,ML00005005,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.546332
20985,validation_extract,ML00005005_frag_3,ML00005005,,5,[5*]OC(=O)CCCCCCC,*OC(=O)CCCCCCC,True,1,True,SINGLE,2026-03-19 06:57:07.546694
20986,validation_extract,ML00005005_frag_4,ML00005005,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.546967
20987,validation_extract,ML00005005_frag_5,ML00005005,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.547232
20988,validation_extract,ML00005005_frag_6,ML00005005,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.547505
20989,validation_extract,ML00005005_frag_7,ML00005005,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.547772
20990,validation_extract,ML00005005_frag_8,ML00005005,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.548038
20991,validation_extract,ML00005005_frag_9,ML00005005,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCCCCCC,True,1,True,SINGLE,2026-03-19 06:57:07.548541
20992,validation_extract,ML00005005_frag_10,ML00005005,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.548818
20993,validation_extract,ML00005005_frag_11,ML00005005,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:07.549476
20994,validation_extract,ML00005005_frag_12,ML00005005,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.549750
20995,validation_extract,ML00005833_frag_0,ML00005833,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.612679
20996,validation_extract,ML00005833_frag_1,ML00005833,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:57:07.612925
20997,validation_extract,ML00005833_frag_2,ML00005833,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.613226
20998,validation_extract,ML00005833_frag_3,ML00005833,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.613448
20999,validation_extract,ML00005833_frag_4,ML00005833,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.613659
21000,validation_extract,ML00005833_frag_5,ML00005833,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.613868
21001,validation_extract,ML00005833_frag_6,ML00005833,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:07.614088
21002,validation_extract,ML00005833_frag_7,ML00005833,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.614460
21003,validation_extract,ML00005833_frag_8,ML00005833,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.614674
21004,validation_extract,ML00005833_frag_9,ML00005833,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.614889
21005,validation_extract,ML00005833_frag_10,ML00005833,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.615095
21006,validation_extract,ML00003043_frag_0,ML00003043,,3,[3*][C@H](C)[C@H](O)CC(C)=O,*[C@H](C)[C@H](O)CC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:07.670959
21007,validation_extract,ML00003043_frag_1,ML00003043,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.671187
21008,validation_extract,ML00003043_frag_2,ML00003043,,5,[5*]C(=O)OC,*C(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:07.671435
21009,validation_extract,ML00003043_frag_3,ML00003043,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.671643
21010,validation_extract,ML00003043_frag_4,ML00003043,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.671851
21011,validation_extract,ML00003043_frag_5,ML00003043,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.672053
21012,validation_extract,ML00003043_frag_6,ML00003043,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.672254
21013,validation_extract,ML00003043_frag_7,ML00003043,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.672456
21014,validation_extract,ML00003043_frag_8,ML00003043,,11,[11*]O[C@H]1O[C@H](C)C[C@H](OC)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.672804
21015,validation_extract,ML00003043_frag_9,ML00003043,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.673011
21016,validation_extract,ML00003043_frag_10,ML00003043,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:07.673359
21017,validation_extract,ML00003043_frag_11,ML00003043,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.673566
21018,validation_extract,ML00002470_frag_0,ML00002470,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.731734
21019,validation_extract,ML00002470_frag_1,ML00002470,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.731952
21020,validation_extract,ML00002470_frag_2,ML00002470,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.732155
21021,validation_extract,ML00002470_frag_3,ML00002470,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.732351
21022,validation_extract,ML00002470_frag_4,ML00002470,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.732556
21023,validation_extract,ML00002470_frag_5,ML00002470,,7,[7*]=NOC/C=C/c1ccc2[nH]ccc2c1,*=NOC/C=C/c1ccc2[nH]ccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:07.732959
21024,validation_extract,ML00002470_frag_6,ML00002470,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.733174
21025,validation_extract,ML00002470_frag_7,ML00002470,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.733377
21026,validation_extract,ML00002470_frag_8,ML00002470,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:07.733580
21027,validation_extract,ML00002470_frag_9,ML00002470,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.733929
21028,validation_extract,ML00002470_frag_10,ML00002470,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.734127
21029,validation_extract,ML00002470_frag_11,ML00002470,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.734321
21030,validation_extract,ML00002470_frag_12,ML00002470,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.734513
21031,validation_extract,ML00000784_frag_0,ML00000784,CHEMBL583093,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.796714
21032,validation_extract,ML00000784_frag_1,ML00000784,CHEMBL583093,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.796986
21033,validation_extract,ML00000784_frag_2,ML00000784,CHEMBL583093,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.797248
21034,validation_extract,ML00000784_frag_3,ML00000784,CHEMBL583093,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.797461
21035,validation_extract,ML00000784_frag_4,ML00000784,CHEMBL583093,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.797667
21036,validation_extract,ML00000784_frag_5,ML00000784,CHEMBL583093,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.797874
21037,validation_extract,ML00000784_frag_6,ML00000784,CHEMBL583093,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.798080
21038,validation_extract,ML00000784_frag_7,ML00000784,CHEMBL583093,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.798449
21039,validation_extract,ML00000784_frag_8,ML00000784,CHEMBL583093,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.798680
21040,validation_extract,ML00000784_frag_9,ML00000784,CHEMBL583093,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.798894
21041,validation_extract,ML00000784_frag_10,ML00000784,CHEMBL583093,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.799101
21042,validation_extract,ML00001897_frag_0,ML00001897,CHEMBL3957257,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.851936
21043,validation_extract,ML00001897_frag_1,ML00001897,CHEMBL3957257,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.852104
21044,validation_extract,ML00001897_frag_2,ML00001897,CHEMBL3957257,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.852266
21045,validation_extract,ML00001897_frag_3,ML00001897,CHEMBL3957257,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.852420
21046,validation_extract,ML00001897_frag_4,ML00001897,CHEMBL3957257,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.852570
21047,validation_extract,ML00005749_frag_0,ML00005749,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.889862
21048,validation_extract,ML00005749_frag_1,ML00005749,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.890172
21049,validation_extract,ML00005749_frag_2,ML00005749,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.890442
21050,validation_extract,ML00005749_frag_3,ML00005749,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.890679
21051,validation_extract,ML00005749_frag_4,ML00005749,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.890895
21052,validation_extract,ML00005749_frag_5,ML00005749,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.891121
21053,validation_extract,ML00005749_frag_6,ML00005749,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:07.891339
21054,validation_extract,ML00005749_frag_7,ML00005749,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.891696
21055,validation_extract,ML00005749_frag_8,ML00005749,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.891901
21056,validation_extract,ML00005749_frag_9,ML00005749,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1cccc2c1OCO2,*OC(=O)N1CC(C)(C)C[C@@H]1c1cccc2c1OCO2,True,1,True,SINGLE,2026-03-19 06:57:07.892369
21057,validation_extract,ML00005749_frag_10,ML00005749,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.892596
21058,validation_extract,ML00010701_frag_0,ML00010701,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:07.947893
21059,validation_extract,ML00010701_frag_1,ML00010701,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:07.948115
21060,validation_extract,ML00010701_frag_2,ML00010701,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.948307
21061,validation_extract,ML00010701_frag_3,ML00010701,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.948483
21062,validation_extract,ML00010701_frag_4,ML00010701,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.948656
21063,validation_extract,ML00010701_frag_5,ML00010701,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.948834
21064,validation_extract,ML00010701_frag_6,ML00010701,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:07.949020
21065,validation_extract,ML00010701_frag_7,ML00010701,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:07.949372
21066,validation_extract,ML00010701_frag_8,ML00010701,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.949553
21067,validation_extract,ML00010701_frag_9,ML00010701,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:07.949729
21068,validation_extract,ML00010701_frag_10,ML00010701,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:07.949901
21069,validation_extract,ML00000588_frag_0,ML00000588,CHEMBL3827641,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.001596
21070,validation_extract,ML00000588_frag_1,ML00000588,CHEMBL3827641,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.001765
21071,validation_extract,ML00002879_frag_0,ML00002879,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.033688
21072,validation_extract,ML00002879_frag_1,ML00002879,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.033926
21073,validation_extract,ML00002879_frag_2,ML00002879,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.034152
21074,validation_extract,ML00002879_frag_3,ML00002879,,7,[7*]=NOC/C=C/c1ccc(-c2cccs2)cc1,*=NOC/C=C/c1ccc(-c2cccs2)cc1,True,1,True,DOUBLE,2026-03-19 06:57:08.034582
21075,validation_extract,ML00002879_frag_4,ML00002879,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.034801
21076,validation_extract,ML00002879_frag_5,ML00002879,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.035009
21077,validation_extract,ML00002879_frag_6,ML00002879,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.035224
21078,validation_extract,ML00002879_frag_7,ML00002879,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.035580
21079,validation_extract,ML00002879_frag_8,ML00002879,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.035795
21080,validation_extract,ML00002879_frag_9,ML00002879,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.036001
21081,validation_extract,ML00002879_frag_10,ML00002879,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.036202
21082,validation_extract,ML00005766_frag_0,ML00005766,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.092146
21083,validation_extract,ML00005766_frag_1,ML00005766,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.092369
21084,validation_extract,ML00005766_frag_2,ML00005766,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.092595
21085,validation_extract,ML00005766_frag_3,ML00005766,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.092798
21086,validation_extract,ML00005766_frag_4,ML00005766,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.093001
21087,validation_extract,ML00005766_frag_5,ML00005766,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.093208
21088,validation_extract,ML00005766_frag_6,ML00005766,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.093416
21089,validation_extract,ML00005766_frag_7,ML00005766,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.093619
21090,validation_extract,ML00005766_frag_8,ML00005766,,10,[10*]OCc1ccc(F)cc1,*OCc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:57:08.093940
21091,validation_extract,ML00005766_frag_9,ML00005766,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.094308
21092,validation_extract,ML00005766_frag_10,ML00005766,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.094521
21093,validation_extract,ML00005766_frag_11,ML00005766,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:08.094875
21094,validation_extract,ML00005766_frag_12,ML00005766,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.095094
21095,validation_extract,ML00000022_frag_0,ML00000022,CHEMBL1741,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.157650
21096,validation_extract,ML00000022_frag_1,ML00000022,CHEMBL1741,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.157882
21097,validation_extract,ML00000022_frag_2,ML00000022,CHEMBL1741,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.158089
21098,validation_extract,ML00000022_frag_3,ML00000022,CHEMBL1741,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.158282
21099,validation_extract,ML00000022_frag_4,ML00000022,CHEMBL1741,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.158476
21100,validation_extract,ML00000022_frag_5,ML00000022,CHEMBL1741,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.158671
21101,validation_extract,ML00000022_frag_6,ML00000022,CHEMBL1741,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.158860
21102,validation_extract,ML00000022_frag_7,ML00000022,CHEMBL1741,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.159049
21103,validation_extract,ML00000022_frag_8,ML00000022,CHEMBL1741,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.159251
21104,validation_extract,ML00000022_frag_9,ML00000022,CHEMBL1741,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.159601
21105,validation_extract,ML00000022_frag_10,ML00000022,CHEMBL1741,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.159795
21106,validation_extract,ML00000022_frag_11,ML00000022,CHEMBL1741,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:08.160130
21107,validation_extract,ML00000022_frag_12,ML00000022,CHEMBL1741,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.160323
21108,validation_extract,ML00001589_frag_0,ML00001589,CHEMBL1269446,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.229285
21109,validation_extract,ML00001589_frag_1,ML00001589,CHEMBL1269446,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.229512
21110,validation_extract,ML00001589_frag_2,ML00001589,CHEMBL1269446,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.229722
21111,validation_extract,ML00001589_frag_3,ML00001589,CHEMBL1269446,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.229929
21112,validation_extract,ML00001589_frag_4,ML00001589,CHEMBL1269446,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.230138
21113,validation_extract,ML00001589_frag_5,ML00001589,CHEMBL1269446,7,[7*]OCCNC(=N)N,*OCCNC(=N)N,True,1,True,SINGLE,2026-03-19 06:57:08.230413
21114,validation_extract,ML00001589_frag_6,ML00001589,CHEMBL1269446,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.230632
21115,validation_extract,ML00001589_frag_7,ML00001589,CHEMBL1269446,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.230846
21116,validation_extract,ML00001589_frag_8,ML00001589,CHEMBL1269446,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.231045
21117,validation_extract,ML00001589_frag_9,ML00001589,CHEMBL1269446,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.231428
21118,validation_extract,ML00001589_frag_10,ML00001589,CHEMBL1269446,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.231634
21119,validation_extract,ML00001589_frag_11,ML00001589,CHEMBL1269446,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:08.231986
21120,validation_extract,ML00001589_frag_12,ML00001589,CHEMBL1269446,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.232193
21121,validation_extract,ML00004676_frag_0,ML00004676,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.310245
21122,validation_extract,ML00004676_frag_1,ML00004676,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.310505
21123,validation_extract,ML00004676_frag_2,ML00004676,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.310744
21124,validation_extract,ML00004676_frag_3,ML00004676,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.310974
21125,validation_extract,ML00004676_frag_4,ML00004676,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.311207
21126,validation_extract,ML00004676_frag_5,ML00004676,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:08.311566
21127,validation_extract,ML00004676_frag_6,ML00004676,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.311797
21128,validation_extract,ML00004676_frag_7,ML00004676,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.312022
21129,validation_extract,ML00004676_frag_8,ML00004676,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.312243
21130,validation_extract,ML00004676_frag_9,ML00004676,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN(C)C,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NN(C)C,True,1,True,SINGLE,2026-03-19 06:57:08.312676
21131,validation_extract,ML00004676_frag_10,ML00004676,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.312911
21132,validation_extract,ML00004676_frag_11,ML00004676,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:08.313303
21133,validation_extract,ML00004676_frag_12,ML00004676,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.313534
21134,validation_extract,ML00009548_frag_0,ML00009548,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.392886
21135,validation_extract,ML00009548_frag_1,ML00009548,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.393133
21136,validation_extract,ML00009548_frag_2,ML00009548,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.393353
21137,validation_extract,ML00009548_frag_3,ML00009548,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.393560
21138,validation_extract,ML00009548_frag_4,ML00009548,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.393764
21139,validation_extract,ML00009548_frag_5,ML00009548,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.393962
21140,validation_extract,ML00009548_frag_6,ML00009548,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.394162
21141,validation_extract,ML00009548_frag_7,ML00009548,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.394359
21142,validation_extract,ML00009548_frag_8,ML00009548,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.394736
21143,validation_extract,ML00009548_frag_9,ML00009548,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.394986
21144,validation_extract,ML00009548_frag_10,ML00009548,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:08.395454
21145,validation_extract,ML00009548_frag_11,ML00009548,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.395690
21146,validation_extract,ML00005525_frag_0,ML00005525,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.457956
21147,validation_extract,ML00005525_frag_1,ML00005525,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.458191
21148,validation_extract,ML00005525_frag_2,ML00005525,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.458402
21149,validation_extract,ML00005525_frag_3,ML00005525,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.458611
21150,validation_extract,ML00005525_frag_4,ML00005525,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.458812
21151,validation_extract,ML00005525_frag_5,ML00005525,,7,[7*]NCCCCCCCC,*NCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:57:08.459092
21152,validation_extract,ML00005525_frag_6,ML00005525,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.459296
21153,validation_extract,ML00005525_frag_7,ML00005525,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.459501
21154,validation_extract,ML00005525_frag_8,ML00005525,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.459699
21155,validation_extract,ML00005525_frag_9,ML00005525,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:08.460035
21156,validation_extract,ML00005525_frag_10,ML00005525,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.460244
21157,validation_extract,ML00005525_frag_11,ML00005525,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:08.460570
21158,validation_extract,ML00005525_frag_12,ML00005525,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.460775
21159,validation_extract,ML00008332_frag_0,ML00008332,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.520783
21160,validation_extract,ML00008332_frag_1,ML00008332,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.520951
21161,validation_extract,ML00008332_frag_2,ML00008332,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.521100
21162,validation_extract,ML00008795_frag_0,ML00008795,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.549309
21163,validation_extract,ML00008795_frag_1,ML00008795,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.549480
21164,validation_extract,ML00008795_frag_2,ML00008795,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.549649
21165,validation_extract,ML00008795_frag_3,ML00008795,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.549801
21166,validation_extract,ML00008795_frag_4,ML00008795,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.549948
21167,validation_extract,ML00008795_frag_5,ML00008795,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.550091
21168,validation_extract,ML00005882_frag_0,ML00005882,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.588857
21169,validation_extract,ML00005882_frag_1,ML00005882,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.589078
21170,validation_extract,ML00005882_frag_2,ML00005882,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.589285
21171,validation_extract,ML00005882_frag_3,ML00005882,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.589519
21172,validation_extract,ML00005882_frag_4,ML00005882,,7,[7*]=NC(=O)CC,*=NC(=O)CC,True,1,True,DOUBLE,2026-03-19 06:57:08.589774
21173,validation_extract,ML00005882_frag_5,ML00005882,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.589978
21174,validation_extract,ML00005882_frag_6,ML00005882,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.590207
21175,validation_extract,ML00005882_frag_7,ML00005882,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.590567
21176,validation_extract,ML00005882_frag_8,ML00005882,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.590775
21177,validation_extract,ML00005882_frag_9,ML00005882,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.590975
21178,validation_extract,ML00005882_frag_10,ML00005882,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.591171
21179,validation_extract,ML00003108_frag_0,ML00003108,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.646061
21180,validation_extract,ML00003108_frag_1,ML00003108,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.646298
21181,validation_extract,ML00003108_frag_2,ML00003108,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.646521
21182,validation_extract,ML00003108_frag_3,ML00003108,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.646738
21183,validation_extract,ML00003108_frag_4,ML00003108,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.646945
21184,validation_extract,ML00003108_frag_5,ML00003108,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.647158
21185,validation_extract,ML00003108_frag_6,ML00003108,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:08.647574
21186,validation_extract,ML00003108_frag_7,ML00003108,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.647933
21187,validation_extract,ML00003108_frag_8,ML00003108,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.648145
21188,validation_extract,ML00003108_frag_9,ML00003108,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.648348
21189,validation_extract,ML00003108_frag_10,ML00003108,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.648555
21190,validation_extract,ML00007701_frag_0,ML00007701,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.701312
21191,validation_extract,ML00007701_frag_1,ML00007701,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.701484
21192,validation_extract,ML00003162_frag_0,ML00003162,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.726827
21193,validation_extract,ML00003162_frag_1,ML00003162,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.727099
21194,validation_extract,ML00003162_frag_2,ML00003162,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.727358
21195,validation_extract,ML00003162_frag_3,ML00003162,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.727575
21196,validation_extract,ML00003162_frag_4,ML00003162,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.727781
21197,validation_extract,ML00003162_frag_5,ML00003162,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.727987
21198,validation_extract,ML00003162_frag_6,ML00003162,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.728205
21199,validation_extract,ML00003162_frag_7,ML00003162,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.728579
21200,validation_extract,ML00003162_frag_8,ML00003162,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.728787
21201,validation_extract,ML00003162_frag_9,ML00003162,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.728993
21202,validation_extract,ML00003162_frag_10,ML00003162,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.729196
21203,validation_extract,ML00003162_frag_11,ML00003162,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:08.729395
21204,validation_extract,ML00002192_frag_0,ML00002192,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.786389
21205,validation_extract,ML00002192_frag_1,ML00002192,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.786665
21206,validation_extract,ML00002192_frag_2,ML00002192,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.786924
21207,validation_extract,ML00002192_frag_3,ML00002192,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.787138
21208,validation_extract,ML00002192_frag_4,ML00002192,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.787346
21209,validation_extract,ML00002192_frag_5,ML00002192,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.787553
21210,validation_extract,ML00002192_frag_6,ML00002192,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.787773
21211,validation_extract,ML00002192_frag_7,ML00002192,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.788140
21212,validation_extract,ML00002192_frag_8,ML00002192,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.788353
21213,validation_extract,ML00002192_frag_9,ML00002192,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.788560
21214,validation_extract,ML00002192_frag_10,ML00002192,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.788766
21215,validation_extract,ML00007896_frag_0,ML00007896,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.841276
21216,validation_extract,ML00007896_frag_1,ML00007896,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.841431
21217,validation_extract,ML00007896_frag_2,ML00007896,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.841582
21218,validation_extract,ML00006081_frag_0,ML00006081,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.872651
21219,validation_extract,ML00006081_frag_1,ML00006081,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.872958
21220,validation_extract,ML00006081_frag_2,ML00006081,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.873264
21221,validation_extract,ML00006081_frag_3,ML00006081,,7,[7*]=NOCC#Cc1ccc2nccnc2c1,*=NOCC#Cc1ccc2nccnc2c1,True,1,True,DOUBLE,2026-03-19 06:57:08.873735
21222,validation_extract,ML00006081_frag_4,ML00006081,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.873985
21223,validation_extract,ML00006081_frag_5,ML00006081,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.874229
21224,validation_extract,ML00006081_frag_6,ML00006081,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.874470
21225,validation_extract,ML00006081_frag_7,ML00006081,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.874863
21226,validation_extract,ML00006081_frag_8,ML00006081,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.875104
21227,validation_extract,ML00006081_frag_9,ML00006081,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:08.875456
21228,validation_extract,ML00006081_frag_10,ML00006081,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.875690
21229,validation_extract,ML00001716_frag_0,ML00001716,CHEMBL3970061,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.941779
21230,validation_extract,ML00001716_frag_1,ML00001716,CHEMBL3970061,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.941962
21231,validation_extract,ML00001716_frag_2,ML00001716,CHEMBL3970061,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.942144
21232,validation_extract,ML00001716_frag_3,ML00001716,CHEMBL3970061,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.942317
21233,validation_extract,ML00001716_frag_4,ML00001716,CHEMBL3970061,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:08.942568
21234,validation_extract,ML00004350_frag_0,ML00004350,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:08.992982
21235,validation_extract,ML00004350_frag_1,ML00004350,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.993236
21236,validation_extract,ML00004350_frag_2,ML00004350,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.993493
21237,validation_extract,ML00004350_frag_3,ML00004350,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:08.993824
21238,validation_extract,ML00004350_frag_4,ML00004350,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.994037
21239,validation_extract,ML00004350_frag_5,ML00004350,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.994246
21240,validation_extract,ML00004350_frag_6,ML00004350,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:08.994487
21241,validation_extract,ML00004350_frag_7,ML00004350,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:08.994918
21242,validation_extract,ML00004350_frag_8,ML00004350,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.995204
21243,validation_extract,ML00004350_frag_9,ML00004350,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:08.995691
21244,validation_extract,ML00003478_frag_0,ML00003478,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.055084
21245,validation_extract,ML00003478_frag_1,ML00003478,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.055361
21246,validation_extract,ML00003478_frag_2,ML00003478,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.056036
21247,validation_extract,ML00003478_frag_3,ML00003478,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.056319
21248,validation_extract,ML00003478_frag_4,ML00003478,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.056625
21249,validation_extract,ML00003478_frag_5,ML00003478,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.056841
21250,validation_extract,ML00003478_frag_6,ML00003478,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:09.057047
21251,validation_extract,ML00003478_frag_7,ML00003478,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.057410
21252,validation_extract,ML00003478_frag_8,ML00003478,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.057623
21253,validation_extract,ML00003478_frag_9,ML00003478,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.057835
21254,validation_extract,ML00003478_frag_10,ML00003478,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.058036
21255,validation_extract,ML00010737_frag_0,ML00010737,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.122388
21256,validation_extract,ML00010737_frag_1,ML00010737,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.122883
21257,validation_extract,ML00010737_frag_2,ML00010737,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.123135
21258,validation_extract,ML00010737_frag_3,ML00010737,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.123340
21259,validation_extract,ML00010737_frag_4,ML00010737,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.123679
21260,validation_extract,ML00010737_frag_5,ML00010737,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.123897
21261,validation_extract,ML00010737_frag_6,ML00010737,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.124069
21262,validation_extract,ML00010737_frag_7,ML00010737,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.124242
21263,validation_extract,ML00010737_frag_8,ML00010737,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:09.124437
21264,validation_extract,ML00010737_frag_9,ML00010737,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)C1O,*OC1O[C@H](C)C[C@H](N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:09.124963
21265,validation_extract,ML00010737_frag_10,ML00010737,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.125171
21266,validation_extract,ML00010737_frag_11,ML00010737,,13,[13*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:09.125424
21267,validation_extract,ML00010737_frag_12,ML00010737,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.125723
21268,validation_extract,ML00009789_frag_0,ML00009789,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.191561
21269,validation_extract,ML00009789_frag_1,ML00009789,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.191777
21270,validation_extract,ML00009789_frag_2,ML00009789,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.191981
21271,validation_extract,ML00009789_frag_3,ML00009789,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.192175
21272,validation_extract,ML00009789_frag_4,ML00009789,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.192372
21273,validation_extract,ML00009789_frag_5,ML00009789,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:57:09.192687
21274,validation_extract,ML00009789_frag_6,ML00009789,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.192955
21275,validation_extract,ML00009789_frag_7,ML00009789,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.193171
21276,validation_extract,ML00009789_frag_8,ML00009789,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.193371
21277,validation_extract,ML00009789_frag_9,ML00009789,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.193850
21278,validation_extract,ML00009789_frag_10,ML00009789,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.194055
21279,validation_extract,ML00009789_frag_11,ML00009789,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:09.194376
21280,validation_extract,ML00009789_frag_12,ML00009789,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.194659
21281,validation_extract,ML00006080_frag_0,ML00006080,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.265413
21282,validation_extract,ML00006080_frag_1,ML00006080,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.265728
21283,validation_extract,ML00006080_frag_2,ML00006080,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.266002
21284,validation_extract,ML00006080_frag_3,ML00006080,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:57:09.266228
21285,validation_extract,ML00006080_frag_4,ML00006080,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.266449
21286,validation_extract,ML00006080_frag_5,ML00006080,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.266677
21287,validation_extract,ML00006080_frag_6,ML00006080,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:09.267105
21288,validation_extract,ML00006080_frag_7,ML00006080,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.267486
21289,validation_extract,ML00006080_frag_8,ML00006080,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.267723
21290,validation_extract,ML00006080_frag_9,ML00006080,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:09.268060
21291,validation_extract,ML00006080_frag_10,ML00006080,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.268289
21292,validation_extract,ML00001788_frag_0,ML00001788,CHEMBL1097280,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.350422
21293,validation_extract,ML00001788_frag_1,ML00001788,CHEMBL1097280,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.350607
21294,validation_extract,ML00001788_frag_2,ML00001788,CHEMBL1097280,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.350782
21295,validation_extract,ML00001788_frag_3,ML00001788,CHEMBL1097280,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.350939
21296,validation_extract,ML00001788_frag_4,ML00001788,CHEMBL1097280,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.351103
21297,validation_extract,ML00010211_frag_0,ML00010211,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.392385
21298,validation_extract,ML00010211_frag_1,ML00010211,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.392657
21299,validation_extract,ML00010211_frag_2,ML00010211,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.392878
21300,validation_extract,ML00010211_frag_3,ML00010211,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.393070
21301,validation_extract,ML00010211_frag_4,ML00010211,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.393251
21302,validation_extract,ML00010211_frag_5,ML00010211,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.393427
21303,validation_extract,ML00010211_frag_6,ML00010211,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.393743
21304,validation_extract,ML00010211_frag_7,ML00010211,,11,[11*]OCC#C,*OCC#C,True,1,True,SINGLE,2026-03-19 06:57:09.393982
21305,validation_extract,ML00010211_frag_8,ML00010211,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.394158
21306,validation_extract,ML00010211_frag_9,ML00010211,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.394330
21307,validation_extract,ML00010211_frag_10,ML00010211,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.394503
21308,validation_extract,ML00004308_frag_0,ML00004308,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.458914
21309,validation_extract,ML00004308_frag_1,ML00004308,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.459190
21310,validation_extract,ML00004308_frag_2,ML00004308,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.459451
21311,validation_extract,ML00004308_frag_3,ML00004308,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.459760
21312,validation_extract,ML00004308_frag_4,ML00004308,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.459966
21313,validation_extract,ML00004308_frag_5,ML00004308,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.460168
21314,validation_extract,ML00004308_frag_6,ML00004308,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:09.460376
21315,validation_extract,ML00004308_frag_7,ML00004308,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.460759
21316,validation_extract,ML00004308_frag_8,ML00004308,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.460972
21317,validation_extract,ML00004308_frag_9,ML00004308,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.461176
21318,validation_extract,ML00005783_frag_0,ML00005783,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.522270
21319,validation_extract,ML00005783_frag_1,ML00005783,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.522609
21320,validation_extract,ML00005783_frag_2,ML00005783,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.522928
21321,validation_extract,ML00005783_frag_3,ML00005783,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.523207
21322,validation_extract,ML00005783_frag_4,ML00005783,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.523447
21323,validation_extract,ML00005783_frag_5,ML00005783,,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:09.523943
21324,validation_extract,ML00005783_frag_6,ML00005783,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.524196
21325,validation_extract,ML00005783_frag_7,ML00005783,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.524418
21326,validation_extract,ML00005783_frag_8,ML00005783,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:09.524645
21327,validation_extract,ML00005783_frag_9,ML00005783,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.525013
21328,validation_extract,ML00005783_frag_10,ML00005783,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.525241
21329,validation_extract,ML00005783_frag_11,ML00005783,,13,[13*]O/C=C\Cc1cncnc1,*O/C=C\Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:57:09.525575
21330,validation_extract,ML00005783_frag_12,ML00005783,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.525797
21331,validation_extract,ML00002347_frag_0,ML00002347,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.601054
21332,validation_extract,ML00002347_frag_1,ML00002347,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.601350
21333,validation_extract,ML00002347_frag_2,ML00002347,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.601794
21334,validation_extract,ML00002347_frag_3,ML00002347,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.602040
21335,validation_extract,ML00002347_frag_4,ML00002347,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.602263
21336,validation_extract,ML00002347_frag_5,ML00002347,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.602603
21337,validation_extract,ML00002347_frag_6,ML00002347,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:09.602892
21338,validation_extract,ML00002347_frag_7,ML00002347,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.603278
21339,validation_extract,ML00002347_frag_8,ML00002347,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.603585
21340,validation_extract,ML00002347_frag_9,ML00002347,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.603841
21341,validation_extract,ML00002347_frag_10,ML00002347,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.604045
21342,validation_extract,ML00008434_frag_0,ML00008434,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.674939
21343,validation_extract,ML00008434_frag_1,ML00008434,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.675120
21344,validation_extract,ML00008434_frag_2,ML00008434,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.675283
21345,validation_extract,ML00008434_frag_3,ML00008434,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.675478
21346,validation_extract,ML00008434_frag_4,ML00008434,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.675767
21347,validation_extract,ML00008434_frag_5,ML00008434,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.675917
21348,validation_extract,ML00008434_frag_6,ML00008434,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.676069
21349,validation_extract,ML00008434_frag_7,ML00008434,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.676226
21350,validation_extract,ML00008434_frag_8,ML00008434,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.676378
21351,validation_extract,ML00008536_frag_0,ML00008536,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.728737
21352,validation_extract,ML00008536_frag_1,ML00008536,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.728929
21353,validation_extract,ML00007766_frag_0,ML00007766,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.758046
21354,validation_extract,ML00007766_frag_1,ML00007766,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.758235
21355,validation_extract,ML00007766_frag_2,ML00007766,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.758402
21356,validation_extract,ML00004130_frag_0,ML00004130,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.793495
21357,validation_extract,ML00004130_frag_1,ML00004130,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.793850
21358,validation_extract,ML00004130_frag_2,ML00004130,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.794078
21359,validation_extract,ML00004130_frag_3,ML00004130,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.794306
21360,validation_extract,ML00004130_frag_4,ML00004130,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.794598
21361,validation_extract,ML00004130_frag_5,ML00004130,,10,[10*]OCC#Cc1cccnc1,*OCC#Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:09.795003
21362,validation_extract,ML00004130_frag_6,ML00004130,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.795414
21363,validation_extract,ML00004130_frag_7,ML00004130,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.795657
21364,validation_extract,ML00004130_frag_8,ML00004130,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.795875
21365,validation_extract,ML00004130_frag_9,ML00004130,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.796098
21366,validation_extract,ML00009446_frag_0,ML00009446,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.858893
21367,validation_extract,ML00009446_frag_1,ML00009446,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.859105
21368,validation_extract,ML00009446_frag_2,ML00009446,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.859306
21369,validation_extract,ML00009446_frag_3,ML00009446,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.859495
21370,validation_extract,ML00009446_frag_4,ML00009446,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.859686
21371,validation_extract,ML00009446_frag_5,ML00009446,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.859876
21372,validation_extract,ML00009446_frag_6,ML00009446,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.860061
21373,validation_extract,ML00009446_frag_7,ML00009446,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.860248
21374,validation_extract,ML00009446_frag_8,ML00009446,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:09.860441
21375,validation_extract,ML00009446_frag_9,ML00009446,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.860972
21376,validation_extract,ML00009446_frag_10,ML00009446,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.861197
21377,validation_extract,ML00009446_frag_11,ML00009446,,13,[13*]O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:09.861691
21378,validation_extract,ML00009446_frag_12,ML00009446,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.861947
21379,validation_extract,ML00003289_frag_0,ML00003289,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:09.933811
21380,validation_extract,ML00003289_frag_1,ML00003289,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.934053
21381,validation_extract,ML00003289_frag_2,ML00003289,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.934272
21382,validation_extract,ML00003289_frag_3,ML00003289,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.934494
21383,validation_extract,ML00003289_frag_4,ML00003289,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.934804
21384,validation_extract,ML00003289_frag_5,ML00003289,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.935001
21385,validation_extract,ML00003289_frag_6,ML00003289,,10,[10*]OC/C=C/c1ccccc1,*OC/C=C/c1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:09.935367
21386,validation_extract,ML00003289_frag_7,ML00003289,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:09.935873
21387,validation_extract,ML00003289_frag_8,ML00003289,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.936090
21388,validation_extract,ML00003289_frag_9,ML00003289,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:09.936288
21389,validation_extract,ML00003289_frag_10,ML00003289,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:09.936496
21390,validation_extract,ML00006065_frag_0,ML00006065,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.002301
21391,validation_extract,ML00006065_frag_1,ML00006065,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.002790
21392,validation_extract,ML00006065_frag_2,ML00006065,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.003119
21393,validation_extract,ML00006065_frag_3,ML00006065,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.003373
21394,validation_extract,ML00006065_frag_4,ML00006065,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.003773
21395,validation_extract,ML00006065_frag_5,ML00006065,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.004025
21396,validation_extract,ML00006065_frag_6,ML00006065,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.004283
21397,validation_extract,ML00006065_frag_7,ML00006065,,11,[11*]O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.004893
21398,validation_extract,ML00006065_frag_8,ML00006065,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.005155
21399,validation_extract,ML00006065_frag_9,ML00006065,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.005393
21400,validation_extract,ML00006065_frag_10,ML00006065,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.006123
21401,validation_extract,ML00003468_frag_0,ML00003468,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.079989
21402,validation_extract,ML00003468_frag_1,ML00003468,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.080373
21403,validation_extract,ML00003468_frag_2,ML00003468,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.080744
21404,validation_extract,ML00003468_frag_3,ML00003468,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.080989
21405,validation_extract,ML00003468_frag_4,ML00003468,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.081204
21406,validation_extract,ML00003468_frag_5,ML00003468,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.081417
21407,validation_extract,ML00003468_frag_6,ML00003468,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.081753
21408,validation_extract,ML00003468_frag_7,ML00003468,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.081980
21409,validation_extract,ML00003468_frag_8,ML00003468,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.082242
21410,validation_extract,ML00003468_frag_9,ML00003468,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.082958
21411,validation_extract,ML00003468_frag_10,ML00003468,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.083228
21412,validation_extract,ML00003468_frag_11,ML00003468,,13,[13*]OC(=O)Cc1ccncc1,*OC(=O)Cc1ccncc1,True,1,True,SINGLE,2026-03-19 06:57:10.083733
21413,validation_extract,ML00003468_frag_12,ML00003468,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.084048
21414,validation_extract,ML00010231_frag_0,ML00010231,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.165435
21415,validation_extract,ML00010231_frag_1,ML00010231,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.165667
21416,validation_extract,ML00010231_frag_2,ML00010231,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.165879
21417,validation_extract,ML00010231_frag_3,ML00010231,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.166064
21418,validation_extract,ML00010231_frag_4,ML00010231,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.166228
21419,validation_extract,ML00010231_frag_5,ML00010231,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.166574
21420,validation_extract,ML00010231_frag_6,ML00010231,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.166736
21421,validation_extract,ML00010231_frag_7,ML00010231,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.166906
21422,validation_extract,ML00010231_frag_8,ML00010231,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.167061
21423,validation_extract,ML00003433_frag_0,ML00003433,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.224587
21424,validation_extract,ML00003433_frag_1,ML00003433,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.224821
21425,validation_extract,ML00003433_frag_2,ML00003433,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.225025
21426,validation_extract,ML00003433_frag_3,ML00003433,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.225227
21427,validation_extract,ML00003433_frag_4,ML00003433,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.225423
21428,validation_extract,ML00003433_frag_5,ML00003433,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.225624
21429,validation_extract,ML00003433_frag_6,ML00003433,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.225821
21430,validation_extract,ML00003433_frag_7,ML00003433,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.226020
21431,validation_extract,ML00003433_frag_8,ML00003433,,10,[10*]OCC#N,*OCC#N,True,1,True,SINGLE,2026-03-19 06:57:10.226247
21432,validation_extract,ML00003433_frag_9,ML00003433,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.226619
21433,validation_extract,ML00003433_frag_10,ML00003433,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.227008
21434,validation_extract,ML00003433_frag_11,ML00003433,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:10.227438
21435,validation_extract,ML00003433_frag_12,ML00003433,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.227804
21436,validation_extract,ML00005874_frag_0,ML00005874,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.301246
21437,validation_extract,ML00005874_frag_1,ML00005874,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:57:10.301528
21438,validation_extract,ML00005874_frag_2,ML00005874,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.301989
21439,validation_extract,ML00005874_frag_3,ML00005874,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.302246
21440,validation_extract,ML00005874_frag_4,ML00005874,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.302475
21441,validation_extract,ML00005874_frag_5,ML00005874,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.302697
21442,validation_extract,ML00005874_frag_6,ML00005874,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.302946
21443,validation_extract,ML00005874_frag_7,ML00005874,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.303352
21444,validation_extract,ML00005874_frag_8,ML00005874,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.303576
21445,validation_extract,ML00005874_frag_9,ML00005874,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.303800
21446,validation_extract,ML00005874_frag_10,ML00005874,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.304020
21447,validation_extract,ML00001007_frag_0,ML00001007,CHEMBL84809,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.365284
21448,validation_extract,ML00001007_frag_1,ML00001007,CHEMBL84809,11,[11*]=NOCC(=O)N(CCO)CCO,*=NOCC(=O)N(CCO)CCO,True,1,True,DOUBLE,2026-03-19 06:57:10.365692
21449,validation_extract,ML00009741_frag_0,ML00009741,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.395943
21450,validation_extract,ML00009741_frag_1,ML00009741,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.396229
21451,validation_extract,ML00009741_frag_2,ML00009741,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.396456
21452,validation_extract,ML00009741_frag_3,ML00009741,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.396653
21453,validation_extract,ML00009741_frag_4,ML00009741,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.396830
21454,validation_extract,ML00009741_frag_5,ML00009741,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.397010
21455,validation_extract,ML00009741_frag_6,ML00009741,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.397198
21456,validation_extract,ML00009741_frag_7,ML00009741,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.397567
21457,validation_extract,ML00009741_frag_8,ML00009741,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.397773
21458,validation_extract,ML00009741_frag_9,ML00009741,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:10.398103
21459,validation_extract,ML00009741_frag_10,ML00009741,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.398307
21460,validation_extract,ML00002409_frag_0,ML00002409,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.462214
21461,validation_extract,ML00002409_frag_1,ML00002409,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.462520
21462,validation_extract,ML00002409_frag_2,ML00002409,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.462794
21463,validation_extract,ML00002409_frag_3,ML00002409,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.463023
21464,validation_extract,ML00002409_frag_4,ML00002409,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.463281
21465,validation_extract,ML00002409_frag_5,ML00002409,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.463552
21466,validation_extract,ML00002409_frag_6,ML00002409,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.463791
21467,validation_extract,ML00002409_frag_7,ML00002409,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C,True,1,True,SINGLE,2026-03-19 06:57:10.464205
21468,validation_extract,ML00002409_frag_8,ML00002409,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.464439
21469,validation_extract,ML00002409_frag_9,ML00002409,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.464657
21470,validation_extract,ML00002409_frag_10,ML00002409,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.464876
21471,validation_extract,ML00004753_frag_0,ML00004753,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.526178
21472,validation_extract,ML00004753_frag_1,ML00004753,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.526452
21473,validation_extract,ML00004753_frag_2,ML00004753,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.526697
21474,validation_extract,ML00004753_frag_3,ML00004753,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.526931
21475,validation_extract,ML00004753_frag_4,ML00004753,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.527162
21476,validation_extract,ML00004753_frag_5,ML00004753,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.527391
21477,validation_extract,ML00004753_frag_6,ML00004753,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:10.527883
21478,validation_extract,ML00004753_frag_7,ML00004753,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.528286
21479,validation_extract,ML00004753_frag_8,ML00004753,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.528527
21480,validation_extract,ML00004753_frag_9,ML00004753,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:10.528879
21481,validation_extract,ML00004753_frag_10,ML00004753,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.529110
21482,validation_extract,ML00002784_frag_0,ML00002784,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.585717
21483,validation_extract,ML00002784_frag_1,ML00002784,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.586011
21484,validation_extract,ML00002784_frag_2,ML00002784,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.586280
21485,validation_extract,ML00002784_frag_3,ML00002784,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.586503
21486,validation_extract,ML00002784_frag_4,ML00002784,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.586719
21487,validation_extract,ML00002784_frag_5,ML00002784,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.586931
21488,validation_extract,ML00002784_frag_6,ML00002784,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.587154
21489,validation_extract,ML00002784_frag_7,ML00002784,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.587539
21490,validation_extract,ML00002784_frag_8,ML00002784,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.587758
21491,validation_extract,ML00002784_frag_9,ML00002784,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.587972
21492,validation_extract,ML00002784_frag_10,ML00002784,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.588182
21493,validation_extract,ML00002784_frag_11,ML00002784,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:10.588388
21494,validation_extract,ML00003163_frag_0,ML00003163,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.655030
21495,validation_extract,ML00003163_frag_1,ML00003163,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.655273
21496,validation_extract,ML00003163_frag_2,ML00003163,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.655498
21497,validation_extract,ML00003163_frag_3,ML00003163,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.655757
21498,validation_extract,ML00003163_frag_4,ML00003163,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:10.656020
21499,validation_extract,ML00003163_frag_5,ML00003163,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.656238
21500,validation_extract,ML00003163_frag_6,ML00003163,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.656454
21501,validation_extract,ML00003163_frag_7,ML00003163,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.656871
21502,validation_extract,ML00003163_frag_8,ML00003163,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.657091
21503,validation_extract,ML00003163_frag_9,ML00003163,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.657304
21504,validation_extract,ML00003163_frag_10,ML00003163,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.657515
21505,validation_extract,ML00003163_frag_11,ML00003163,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:10.657722
21506,validation_extract,ML00002182_frag_0,ML00002182,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.715130
21507,validation_extract,ML00002182_frag_1,ML00002182,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.715433
21508,validation_extract,ML00002182_frag_2,ML00002182,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.715646
21509,validation_extract,ML00002182_frag_3,ML00002182,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.715851
21510,validation_extract,ML00002182_frag_4,ML00002182,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.716057
21511,validation_extract,ML00002182_frag_5,ML00002182,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.716270
21512,validation_extract,ML00002182_frag_6,ML00002182,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.716628
21513,validation_extract,ML00002182_frag_7,ML00002182,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.716834
21514,validation_extract,ML00002182_frag_8,ML00002182,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.717039
21515,validation_extract,ML00002182_frag_9,ML00002182,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.717236
21516,validation_extract,ML00002363_frag_0,ML00002363,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.767478
21517,validation_extract,ML00002363_frag_1,ML00002363,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.767708
21518,validation_extract,ML00002363_frag_2,ML00002363,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.767924
21519,validation_extract,ML00002363_frag_3,ML00002363,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc(Cl)cc1,*OC(=O)NCCNC(=O)/C=C/c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:57:10.768369
21520,validation_extract,ML00002363_frag_4,ML00002363,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.768586
21521,validation_extract,ML00002363_frag_5,ML00002363,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.768794
21522,validation_extract,ML00002363_frag_6,ML00002363,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.768999
21523,validation_extract,ML00002363_frag_7,ML00002363,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.769203
21524,validation_extract,ML00002363_frag_8,ML00002363,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.769421
21525,validation_extract,ML00002363_frag_9,ML00002363,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.769778
21526,validation_extract,ML00002363_frag_10,ML00002363,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.769985
21527,validation_extract,ML00002363_frag_11,ML00002363,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.770188
21528,validation_extract,ML00002363_frag_12,ML00002363,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.770389
21529,validation_extract,ML00003803_frag_0,ML00003803,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.832788
21530,validation_extract,ML00003803_frag_1,ML00003803,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.833011
21531,validation_extract,ML00003803_frag_2,ML00003803,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.833215
21532,validation_extract,ML00003803_frag_3,ML00003803,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.833412
21533,validation_extract,ML00003803_frag_4,ML00003803,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.833609
21534,validation_extract,ML00003803_frag_5,ML00003803,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.833805
21535,validation_extract,ML00003803_frag_6,ML00003803,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.833998
21536,validation_extract,ML00003803_frag_7,ML00003803,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.834196
21537,validation_extract,ML00003803_frag_8,ML00003803,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:10.834389
21538,validation_extract,ML00003803_frag_9,ML00003803,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:10.834785
21539,validation_extract,ML00003803_frag_10,ML00003803,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.834988
21540,validation_extract,ML00003803_frag_11,ML00003803,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:10.835332
21541,validation_extract,ML00003803_frag_12,ML00003803,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.835532
21542,validation_extract,ML00003736_frag_0,ML00003736,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.898013
21543,validation_extract,ML00003736_frag_1,ML00003736,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.898270
21544,validation_extract,ML00003736_frag_2,ML00003736,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.898506
21545,validation_extract,ML00003736_frag_3,ML00003736,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.898708
21546,validation_extract,ML00003736_frag_4,ML00003736,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.898915
21547,validation_extract,ML00003736_frag_5,ML00003736,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.899111
21548,validation_extract,ML00003736_frag_6,ML00003736,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:10.899330
21549,validation_extract,ML00003736_frag_7,ML00003736,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.899693
21550,validation_extract,ML00003736_frag_8,ML00003736,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.899893
21551,validation_extract,ML00003736_frag_9,ML00003736,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.900094
21552,validation_extract,ML00002525_frag_0,ML00002525,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:10.959807
21553,validation_extract,ML00002525_frag_1,ML00002525,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.960046
21554,validation_extract,ML00002525_frag_2,ML00002525,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.960262
21555,validation_extract,ML00002525_frag_3,ML00002525,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.960478
21556,validation_extract,ML00002525_frag_4,ML00002525,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.960662
21557,validation_extract,ML00002525_frag_5,ML00002525,,10,[10*]OCC#Cc1ccccc1,*OCC#Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:10.960990
21558,validation_extract,ML00002525_frag_6,ML00002525,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:10.961351
21559,validation_extract,ML00002525_frag_7,ML00002525,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.961556
21560,validation_extract,ML00002525_frag_8,ML00002525,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:10.961766
21561,validation_extract,ML00002525_frag_9,ML00002525,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:10.961973
21562,validation_extract,ML00008809_frag_0,ML00008809,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.013229
21563,validation_extract,ML00008809_frag_1,ML00008809,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.013399
21564,validation_extract,ML00008809_frag_2,ML00008809,,8,[8*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:11.013564
21565,validation_extract,ML00008809_frag_3,ML00008809,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.013724
21566,validation_extract,ML00008809_frag_4,ML00008809,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.013875
21567,validation_extract,ML00008809_frag_5,ML00008809,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.014021
21568,validation_extract,ML00005848_frag_0,ML00005848,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.054202
21569,validation_extract,ML00005848_frag_1,ML00005848,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.054442
21570,validation_extract,ML00005848_frag_2,ML00005848,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.054658
21571,validation_extract,ML00005848_frag_3,ML00005848,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.054872
21572,validation_extract,ML00005848_frag_4,ML00005848,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.055081
21573,validation_extract,ML00005848_frag_5,ML00005848,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.055291
21574,validation_extract,ML00005848_frag_6,ML00005848,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.055496
21575,validation_extract,ML00005848_frag_7,ML00005848,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.055700
21576,validation_extract,ML00005848_frag_8,ML00005848,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.055916
21577,validation_extract,ML00005848_frag_9,ML00005848,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.056392
21578,validation_extract,ML00005848_frag_10,ML00005848,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.056609
21579,validation_extract,ML00005848_frag_11,ML00005848,,13,[13*]OC(=O)Cc1cccc(F)c1,*OC(=O)Cc1cccc(F)c1,True,1,True,SINGLE,2026-03-19 06:57:11.056953
21580,validation_extract,ML00005848_frag_12,ML00005848,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.057164
21581,validation_extract,ML00003475_frag_0,ML00003475,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.120679
21582,validation_extract,ML00003475_frag_1,ML00003475,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.120928
21583,validation_extract,ML00003475_frag_2,ML00003475,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.121159
21584,validation_extract,ML00003475_frag_3,ML00003475,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.121360
21585,validation_extract,ML00003475_frag_4,ML00003475,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.121553
21586,validation_extract,ML00003475_frag_5,ML00003475,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.121746
21587,validation_extract,ML00003475_frag_6,ML00003475,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.121950
21588,validation_extract,ML00003475_frag_7,ML00003475,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.122303
21589,validation_extract,ML00003475_frag_8,ML00003475,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.122500
21590,validation_extract,ML00003475_frag_9,ML00003475,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.122693
21591,validation_extract,ML00003814_frag_0,ML00003814,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.197638
21592,validation_extract,ML00003814_frag_1,ML00003814,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.197873
21593,validation_extract,ML00003814_frag_2,ML00003814,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.198079
21594,validation_extract,ML00003814_frag_3,ML00003814,,5,[5*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:11.198344
21595,validation_extract,ML00003814_frag_4,ML00003814,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.198554
21596,validation_extract,ML00003814_frag_5,ML00003814,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.198776
21597,validation_extract,ML00003814_frag_6,ML00003814,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.198979
21598,validation_extract,ML00003814_frag_7,ML00003814,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.199178
21599,validation_extract,ML00003814_frag_8,ML00003814,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.199380
21600,validation_extract,ML00003814_frag_9,ML00003814,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.199759
21601,validation_extract,ML00003814_frag_10,ML00003814,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.199966
21602,validation_extract,ML00003814_frag_11,ML00003814,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:11.200347
21603,validation_extract,ML00003814_frag_12,ML00003814,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.200553
21604,validation_extract,ML00009796_frag_0,ML00009796,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.263477
21605,validation_extract,ML00009796_frag_1,ML00009796,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.263703
21606,validation_extract,ML00009796_frag_2,ML00009796,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.263913
21607,validation_extract,ML00009796_frag_3,ML00009796,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.264107
21608,validation_extract,ML00009796_frag_4,ML00009796,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.264304
21609,validation_extract,ML00009796_frag_5,ML00009796,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.264495
21610,validation_extract,ML00009796_frag_6,ML00009796,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.264682
21611,validation_extract,ML00009796_frag_7,ML00009796,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.264869
21612,validation_extract,ML00009796_frag_8,ML00009796,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.265050
21613,validation_extract,ML00009796_frag_9,ML00009796,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.265418
21614,validation_extract,ML00009796_frag_10,ML00009796,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.265616
21615,validation_extract,ML00009796_frag_11,ML00009796,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:11.265937
21616,validation_extract,ML00009796_frag_12,ML00009796,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.266133
21617,validation_extract,ML00000791_frag_0,ML00000791,CHEMBL2159131,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.329974
21618,validation_extract,ML00000791_frag_1,ML00000791,CHEMBL2159131,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.330210
21619,validation_extract,ML00000791_frag_2,ML00000791,CHEMBL2159131,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.330436
21620,validation_extract,ML00000791_frag_3,ML00000791,CHEMBL2159131,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.330666
21621,validation_extract,ML00000791_frag_4,ML00000791,CHEMBL2159131,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.330879
21622,validation_extract,ML00000791_frag_5,ML00000791,CHEMBL2159131,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.331086
21623,validation_extract,ML00000791_frag_6,ML00000791,CHEMBL2159131,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.331292
21624,validation_extract,ML00000791_frag_7,ML00000791,CHEMBL2159131,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.331497
21625,validation_extract,ML00000791_frag_8,ML00000791,CHEMBL2159131,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.331716
21626,validation_extract,ML00000791_frag_9,ML00000791,CHEMBL2159131,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\CCCN(C)C)N2C,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1O/C(=N\CCCN(C)C)N2C,True,1,True,SINGLE,2026-03-19 06:57:11.332166
21627,validation_extract,ML00000791_frag_10,ML00000791,CHEMBL2159131,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.332386
21628,validation_extract,ML00000791_frag_11,ML00000791,CHEMBL2159131,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:11.332742
21629,validation_extract,ML00000791_frag_12,ML00000791,CHEMBL2159131,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.332949
21630,validation_extract,ML00002862_frag_0,ML00002862,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.394774
21631,validation_extract,ML00002862_frag_1,ML00002862,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.395031
21632,validation_extract,ML00002862_frag_2,ML00002862,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.395266
21633,validation_extract,ML00002862_frag_3,ML00002862,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.395488
21634,validation_extract,ML00002862_frag_4,ML00002862,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.395698
21635,validation_extract,ML00002862_frag_5,ML00002862,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.395913
21636,validation_extract,ML00002862_frag_6,ML00002862,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cnccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:11.396393
21637,validation_extract,ML00002862_frag_7,ML00002862,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.396783
21638,validation_extract,ML00002862_frag_8,ML00002862,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.397017
21639,validation_extract,ML00002862_frag_9,ML00002862,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.397233
21640,validation_extract,ML00002862_frag_10,ML00002862,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.397466
21641,validation_extract,ML00002862_frag_11,ML00002862,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:11.397675
21642,validation_extract,ML00006635_frag_0,ML00006635,,11,[11*]=NOCC(=O)N1CCCCC1,*=NOCC(=O)N1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:11.462922
21643,validation_extract,ML00006163_frag_0,ML00006163,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.495461
21644,validation_extract,ML00006163_frag_1,ML00006163,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.495721
21645,validation_extract,ML00006163_frag_2,ML00006163,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.495977
21646,validation_extract,ML00006163_frag_3,ML00006163,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.496223
21647,validation_extract,ML00006163_frag_4,ML00006163,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.496477
21648,validation_extract,ML00006163_frag_5,ML00006163,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.496728
21649,validation_extract,ML00006163_frag_6,ML00006163,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.497085
21650,validation_extract,ML00006163_frag_7,ML00006163,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.497312
21651,validation_extract,ML00006163_frag_8,ML00006163,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.497668
21652,validation_extract,ML00006163_frag_9,ML00006163,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC(=O)CNC(=O)CCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC(=O)CNC(=O)CCCOc2ccc([N+](=O)[O-])cc2OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.498352
21653,validation_extract,ML00006163_frag_10,ML00006163,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.498710
21654,validation_extract,ML00006163_frag_11,ML00006163,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:11.499110
21655,validation_extract,ML00006163_frag_12,ML00006163,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.499355
21656,validation_extract,ML00003051_frag_0,ML00003051,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.572874
21657,validation_extract,ML00003051_frag_1,ML00003051,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.573150
21658,validation_extract,ML00003051_frag_2,ML00003051,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.573393
21659,validation_extract,ML00003051_frag_3,ML00003051,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.573681
21660,validation_extract,ML00003051_frag_4,ML00003051,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.573979
21661,validation_extract,ML00003051_frag_5,ML00003051,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.574195
21662,validation_extract,ML00003051_frag_6,ML00003051,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.574423
21663,validation_extract,ML00003051_frag_7,ML00003051,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.574786
21664,validation_extract,ML00003051_frag_8,ML00003051,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.575049
21665,validation_extract,ML00003051_frag_9,ML00003051,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.575434
21666,validation_extract,ML00003051_frag_10,ML00003051,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.575742
21667,validation_extract,ML00003051_frag_11,ML00003051,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)/N=C\CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)/N=C\CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:11.576156
21668,validation_extract,ML00003051_frag_12,ML00003051,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.576380
21669,validation_extract,ML00000803_frag_0,ML00000803,CHEMBL583299,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.650449
21670,validation_extract,ML00000803_frag_1,ML00000803,CHEMBL583299,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.650892
21671,validation_extract,ML00000803_frag_2,ML00000803,CHEMBL583299,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.651177
21672,validation_extract,ML00000803_frag_3,ML00000803,CHEMBL583299,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.651416
21673,validation_extract,ML00000803_frag_4,ML00000803,CHEMBL583299,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.651763
21674,validation_extract,ML00000803_frag_5,ML00000803,CHEMBL583299,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.651981
21675,validation_extract,ML00000803_frag_6,ML00000803,CHEMBL583299,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.652187
21676,validation_extract,ML00000803_frag_7,ML00000803,CHEMBL583299,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.652678
21677,validation_extract,ML00000803_frag_8,ML00000803,CHEMBL583299,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.652986
21678,validation_extract,ML00000803_frag_9,ML00000803,CHEMBL583299,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.653217
21679,validation_extract,ML00000803_frag_10,ML00000803,CHEMBL583299,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.653455
21680,validation_extract,ML00002604_frag_0,ML00002604,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.716874
21681,validation_extract,ML00002604_frag_1,ML00002604,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.717140
21682,validation_extract,ML00002604_frag_2,ML00002604,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.717342
21683,validation_extract,ML00002604_frag_3,ML00002604,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.717555
21684,validation_extract,ML00002604_frag_4,ML00002604,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.717830
21685,validation_extract,ML00002604_frag_5,ML00002604,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:57:11.718119
21686,validation_extract,ML00002604_frag_6,ML00002604,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.718324
21687,validation_extract,ML00002604_frag_7,ML00002604,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.718606
21688,validation_extract,ML00002604_frag_8,ML00002604,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.718942
21689,validation_extract,ML00002604_frag_9,ML00002604,,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.719317
21690,validation_extract,ML00002604_frag_10,ML00002604,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.719608
21691,validation_extract,ML00002604_frag_11,ML00002604,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:11.720005
21692,validation_extract,ML00002604_frag_12,ML00002604,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.720203
21693,validation_extract,ML00009589_frag_0,ML00009589,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.792423
21694,validation_extract,ML00009589_frag_1,ML00009589,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.792862
21695,validation_extract,ML00009589_frag_2,ML00009589,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.793126
21696,validation_extract,ML00009589_frag_3,ML00009589,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.793331
21697,validation_extract,ML00009589_frag_4,ML00009589,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.793547
21698,validation_extract,ML00009589_frag_5,ML00009589,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.793900
21699,validation_extract,ML00009589_frag_6,ML00009589,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.794130
21700,validation_extract,ML00009589_frag_7,ML00009589,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.794468
21701,validation_extract,ML00009589_frag_8,ML00009589,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.794800
21702,validation_extract,ML00009589_frag_9,ML00009589,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.795019
21703,validation_extract,ML00009589_frag_10,ML00009589,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.795223
21704,validation_extract,ML00009468_frag_0,ML00009468,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.859404
21705,validation_extract,ML00009468_frag_1,ML00009468,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.859625
21706,validation_extract,ML00009468_frag_2,ML00009468,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.859828
21707,validation_extract,ML00009468_frag_3,ML00009468,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:11.860026
21708,validation_extract,ML00009468_frag_4,ML00009468,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.860219
21709,validation_extract,ML00009468_frag_5,ML00009468,,7,[7*]=NOC1CCCN(C)C1,*=NOC1CCCN(C)C1,True,1,True,DOUBLE,2026-03-19 06:57:11.860608
21710,validation_extract,ML00009468_frag_6,ML00009468,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.860862
21711,validation_extract,ML00009468_frag_7,ML00009468,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.861055
21712,validation_extract,ML00009468_frag_8,ML00009468,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:11.861257
21713,validation_extract,ML00009468_frag_9,ML00009468,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.861754
21714,validation_extract,ML00009468_frag_10,ML00009468,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.862000
21715,validation_extract,ML00009468_frag_11,ML00009468,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.862213
21716,validation_extract,ML00009468_frag_12,ML00009468,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.862420
21717,validation_extract,ML00010651_frag_0,ML00010651,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.933721
21718,validation_extract,ML00010651_frag_1,ML00010651,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.933939
21719,validation_extract,ML00002527_frag_0,ML00002527,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:11.965156
21720,validation_extract,ML00002527_frag_1,ML00002527,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.965434
21721,validation_extract,ML00002527_frag_2,ML00002527,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.965733
21722,validation_extract,ML00002527_frag_3,ML00002527,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.966035
21723,validation_extract,ML00002527_frag_4,ML00002527,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.966261
21724,validation_extract,ML00002527_frag_5,ML00002527,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.966511
21725,validation_extract,ML00002527_frag_6,ML00002527,,10,[10*]OC/C=C/c1ccc2ncncc2c1,*OC/C=C/c1ccc2ncncc2c1,True,1,True,SINGLE,2026-03-19 06:57:11.967031
21726,validation_extract,ML00002527_frag_7,ML00002527,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:11.967407
21727,validation_extract,ML00002527_frag_8,ML00002527,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.967659
21728,validation_extract,ML00002527_frag_9,ML00002527,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:11.968010
21729,validation_extract,ML00002527_frag_10,ML00002527,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:11.968224
21730,validation_extract,ML00001811_frag_0,ML00001811,CHEMBL3629241,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.031948
21731,validation_extract,ML00001811_frag_1,ML00001811,CHEMBL3629241,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.032145
21732,validation_extract,ML00001811_frag_2,ML00001811,CHEMBL3629241,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.032297
21733,validation_extract,ML00001811_frag_3,ML00001811,CHEMBL3629241,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.032504
21734,validation_extract,ML00001555_frag_0,ML00001555,CHEMBL1395149,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.071876
21735,validation_extract,ML00001555_frag_1,ML00001555,CHEMBL1395149,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.072156
21736,validation_extract,ML00001555_frag_2,ML00001555,CHEMBL1395149,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.072524
21737,validation_extract,ML00001555_frag_3,ML00001555,CHEMBL1395149,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.072989
21738,validation_extract,ML00001555_frag_4,ML00001555,CHEMBL1395149,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.073333
21739,validation_extract,ML00001555_frag_5,ML00001555,CHEMBL1395149,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.073684
21740,validation_extract,ML00001555_frag_6,ML00001555,CHEMBL1395149,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.073959
21741,validation_extract,ML00001555_frag_7,ML00001555,CHEMBL1395149,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.074339
21742,validation_extract,ML00001555_frag_8,ML00001555,CHEMBL1395149,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.074670
21743,validation_extract,ML00001555_frag_9,ML00001555,CHEMBL1395149,13,[13*]O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1,*O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.075097
21744,validation_extract,ML00001555_frag_10,ML00001555,CHEMBL1395149,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.075328
21745,validation_extract,ML00000206_frag_0,ML00000206,CHEMBL1214759,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.165260
21746,validation_extract,ML00000206_frag_1,ML00000206,CHEMBL1214759,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.165661
21747,validation_extract,ML00000206_frag_2,ML00000206,CHEMBL1214759,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.165951
21748,validation_extract,ML00000206_frag_3,ML00000206,CHEMBL1214759,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.166211
21749,validation_extract,ML00000206_frag_4,ML00000206,CHEMBL1214759,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.166497
21750,validation_extract,ML00000206_frag_5,ML00000206,CHEMBL1214759,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:12.166972
21751,validation_extract,ML00000206_frag_6,ML00000206,CHEMBL1214759,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.167733
21752,validation_extract,ML00000206_frag_7,ML00000206,CHEMBL1214759,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.168003
21753,validation_extract,ML00000206_frag_8,ML00000206,CHEMBL1214759,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.168224
21754,validation_extract,ML00000206_frag_9,ML00000206,CHEMBL1214759,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.168467
21755,validation_extract,ML00003403_frag_0,ML00003403,,3,[3*]c1ccsc1,*c1ccsc1,True,1,True,SINGLE,2026-03-19 06:57:12.231203
21756,validation_extract,ML00003403_frag_1,ML00003403,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.231432
21757,validation_extract,ML00003403_frag_2,ML00003403,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.231802
21758,validation_extract,ML00003403_frag_3,ML00003403,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.232050
21759,validation_extract,ML00003403_frag_4,ML00003403,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.232275
21760,validation_extract,ML00003403_frag_5,ML00003403,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.232497
21761,validation_extract,ML00003403_frag_6,ML00003403,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.232709
21762,validation_extract,ML00003403_frag_7,ML00003403,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.232923
21763,validation_extract,ML00003403_frag_8,ML00003403,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.233473
21764,validation_extract,ML00003403_frag_9,ML00003403,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.233949
21765,validation_extract,ML00003403_frag_10,ML00003403,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.234340
21766,validation_extract,ML00003403_frag_11,ML00003403,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.234666
21767,validation_extract,ML00003142_frag_0,ML00003142,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.302910
21768,validation_extract,ML00003142_frag_1,ML00003142,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.303145
21769,validation_extract,ML00003142_frag_2,ML00003142,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.303379
21770,validation_extract,ML00003142_frag_3,ML00003142,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.303589
21771,validation_extract,ML00003142_frag_4,ML00003142,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.303792
21772,validation_extract,ML00003142_frag_5,ML00003142,,7,[7*]=NOC(C)=O,*=NOC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:12.304063
21773,validation_extract,ML00003142_frag_6,ML00003142,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.304269
21774,validation_extract,ML00003142_frag_7,ML00003142,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.304494
21775,validation_extract,ML00003142_frag_8,ML00003142,,10,[10*]OC/C=C/c1cnc2ccccc2c1,*OC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:12.304928
21776,validation_extract,ML00003142_frag_9,ML00003142,,11,[11*]O[C@H]1C[C@H](O)[C@@H](N(C)C)[C@@H](C)O1,*O[C@H]1C[C@H](O)[C@@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.305313
21777,validation_extract,ML00003142_frag_10,ML00003142,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.305574
21778,validation_extract,ML00003142_frag_11,ML00003142,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.305863
21779,validation_extract,ML00003142_frag_12,ML00003142,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.306101
21780,validation_extract,ML00002926_frag_0,ML00002926,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.372011
21781,validation_extract,ML00002926_frag_1,ML00002926,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.372369
21782,validation_extract,ML00002926_frag_2,ML00002926,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.372820
21783,validation_extract,ML00002926_frag_3,ML00002926,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.373102
21784,validation_extract,ML00002926_frag_4,ML00002926,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.373340
21785,validation_extract,ML00002926_frag_5,ML00002926,,7,[7*]=NOCCc1cccs1,*=NOCCc1cccs1,True,1,True,DOUBLE,2026-03-19 06:57:12.373692
21786,validation_extract,ML00002926_frag_6,ML00002926,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.373916
21787,validation_extract,ML00002926_frag_7,ML00002926,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.374136
21788,validation_extract,ML00002926_frag_8,ML00002926,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.374344
21789,validation_extract,ML00002926_frag_9,ML00002926,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.374713
21790,validation_extract,ML00002926_frag_10,ML00002926,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.374932
21791,validation_extract,ML00002926_frag_11,ML00002926,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.375288
21792,validation_extract,ML00002926_frag_12,ML00002926,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.375503
21793,validation_extract,ML00004117_frag_0,ML00004117,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.445728
21794,validation_extract,ML00004117_frag_1,ML00004117,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.446000
21795,validation_extract,ML00004117_frag_2,ML00004117,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.446232
21796,validation_extract,ML00004117_frag_3,ML00004117,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.446462
21797,validation_extract,ML00004117_frag_4,ML00004117,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.446677
21798,validation_extract,ML00004117_frag_5,ML00004117,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.446900
21799,validation_extract,ML00004117_frag_6,ML00004117,,10,[10*]OC/C=C/c1cnc2sccc2c1,*OC/C=C/c1cnc2sccc2c1,True,1,True,SINGLE,2026-03-19 06:57:12.447318
21800,validation_extract,ML00004117_frag_7,ML00004117,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.447801
21801,validation_extract,ML00004117_frag_8,ML00004117,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.448025
21802,validation_extract,ML00004117_frag_9,ML00004117,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.448230
21803,validation_extract,ML00004117_frag_10,ML00004117,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.448446
21804,validation_extract,ML00003752_frag_0,ML00003752,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.515419
21805,validation_extract,ML00003752_frag_1,ML00003752,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.515847
21806,validation_extract,ML00003752_frag_2,ML00003752,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.516102
21807,validation_extract,ML00003752_frag_3,ML00003752,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.516310
21808,validation_extract,ML00003752_frag_4,ML00003752,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.516525
21809,validation_extract,ML00003752_frag_5,ML00003752,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.516765
21810,validation_extract,ML00003752_frag_6,ML00003752,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.516967
21811,validation_extract,ML00003752_frag_7,ML00003752,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.517159
21812,validation_extract,ML00003752_frag_8,ML00003752,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:12.517372
21813,validation_extract,ML00003752_frag_9,ML00003752,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.517859
21814,validation_extract,ML00003752_frag_10,ML00003752,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.518075
21815,validation_extract,ML00003752_frag_11,ML00003752,,13,[13*]OC(=O)Cc1cccc([N+](=O)[O-])c1,*OC(=O)Cc1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:57:12.518436
21816,validation_extract,ML00003752_frag_12,ML00003752,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.518774
21817,validation_extract,ML00000011_frag_0,ML00000011,CHEMBL532,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.587010
21818,validation_extract,ML00000011_frag_1,ML00000011,CHEMBL532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.587227
21819,validation_extract,ML00000011_frag_2,ML00000011,CHEMBL532,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.587430
21820,validation_extract,ML00000011_frag_3,ML00000011,CHEMBL532,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.587626
21821,validation_extract,ML00000011_frag_4,ML00000011,CHEMBL532,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.587820
21822,validation_extract,ML00000011_frag_5,ML00000011,CHEMBL532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.588015
21823,validation_extract,ML00000011_frag_6,ML00000011,CHEMBL532,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.588203
21824,validation_extract,ML00000011_frag_7,ML00000011,CHEMBL532,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.588392
21825,validation_extract,ML00000011_frag_8,ML00000011,CHEMBL532,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.588578
21826,validation_extract,ML00000011_frag_9,ML00000011,CHEMBL532,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.588932
21827,validation_extract,ML00000011_frag_10,ML00000011,CHEMBL532,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.589128
21828,validation_extract,ML00000011_frag_11,ML00000011,CHEMBL532,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.589463
21829,validation_extract,ML00000011_frag_12,ML00000011,CHEMBL532,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.589658
21830,validation_extract,ML00005642_frag_0,ML00005642,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.651408
21831,validation_extract,ML00005642_frag_1,ML00005642,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.651644
21832,validation_extract,ML00005642_frag_2,ML00005642,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.651863
21833,validation_extract,ML00005642_frag_3,ML00005642,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1cccc2ccccc12,*OC(=O)NCCNC(=O)/C=C/c1cccc2ccccc12,True,1,True,SINGLE,2026-03-19 06:57:12.652341
21834,validation_extract,ML00005642_frag_4,ML00005642,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.652563
21835,validation_extract,ML00005642_frag_5,ML00005642,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.652774
21836,validation_extract,ML00005642_frag_6,ML00005642,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.652982
21837,validation_extract,ML00005642_frag_7,ML00005642,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.653198
21838,validation_extract,ML00005642_frag_8,ML00005642,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:12.653417
21839,validation_extract,ML00005642_frag_9,ML00005642,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.653776
21840,validation_extract,ML00005642_frag_10,ML00005642,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.653989
21841,validation_extract,ML00005642_frag_11,ML00005642,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.654201
21842,validation_extract,ML00005642_frag_12,ML00005642,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.654405
21843,validation_extract,ML00007903_frag_0,ML00007903,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.713822
21844,validation_extract,ML00007903_frag_1,ML00007903,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.713990
21845,validation_extract,ML00008476_frag_0,ML00008476,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.738164
21846,validation_extract,ML00008476_frag_1,ML00008476,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.738336
21847,validation_extract,ML00008476_frag_2,ML00008476,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.738495
21848,validation_extract,ML00008476_frag_3,ML00008476,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.738646
21849,validation_extract,ML00008476_frag_4,ML00008476,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.738797
21850,validation_extract,ML00003621_frag_0,ML00003621,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.774512
21851,validation_extract,ML00003621_frag_1,ML00003621,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.774723
21852,validation_extract,ML00003621_frag_2,ML00003621,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.774916
21853,validation_extract,ML00003621_frag_3,ML00003621,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.775106
21854,validation_extract,ML00003621_frag_4,ML00003621,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.775293
21855,validation_extract,ML00003621_frag_5,ML00003621,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:57:12.775503
21856,validation_extract,ML00003621_frag_6,ML00003621,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.775698
21857,validation_extract,ML00003621_frag_7,ML00003621,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.775886
21858,validation_extract,ML00003621_frag_8,ML00003621,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.776070
21859,validation_extract,ML00003621_frag_9,ML00003621,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:12.776387
21860,validation_extract,ML00003621_frag_10,ML00003621,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.776579
21861,validation_extract,ML00003621_frag_11,ML00003621,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.776884
21862,validation_extract,ML00003621_frag_12,ML00003621,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.777077
21863,validation_extract,ML00003079_frag_0,ML00003079,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.837317
21864,validation_extract,ML00003079_frag_1,ML00003079,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.837539
21865,validation_extract,ML00003079_frag_2,ML00003079,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.837742
21866,validation_extract,ML00003079_frag_3,ML00003079,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.837945
21867,validation_extract,ML00003079_frag_4,ML00003079,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.838142
21868,validation_extract,ML00003079_frag_5,ML00003079,,7,[7*]NCCCCCO,*NCCCCCO,True,1,True,SINGLE,2026-03-19 06:57:12.838402
21869,validation_extract,ML00003079_frag_6,ML00003079,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.838601
21870,validation_extract,ML00003079_frag_7,ML00003079,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.838799
21871,validation_extract,ML00003079_frag_8,ML00003079,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:12.838991
21872,validation_extract,ML00003079_frag_9,ML00003079,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:12.839316
21873,validation_extract,ML00003079_frag_10,ML00003079,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.839520
21874,validation_extract,ML00003079_frag_11,ML00003079,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:12.839837
21875,validation_extract,ML00003079_frag_12,ML00003079,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.840039
21876,validation_extract,ML00002711_frag_0,ML00002711,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.907189
21877,validation_extract,ML00002711_frag_1,ML00002711,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.907514
21878,validation_extract,ML00002711_frag_2,ML00002711,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.907772
21879,validation_extract,ML00002711_frag_3,ML00002711,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.908061
21880,validation_extract,ML00002711_frag_4,ML00002711,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.908298
21881,validation_extract,ML00002711_frag_5,ML00002711,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.908516
21882,validation_extract,ML00002711_frag_6,ML00002711,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:12.908744
21883,validation_extract,ML00002711_frag_7,ML00002711,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.909170
21884,validation_extract,ML00002711_frag_8,ML00002711,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.909423
21885,validation_extract,ML00002711_frag_9,ML00002711,,13,[13*]OC(=O)N1CC(C)(C)C[C@@H]1c1cccnc1,*OC(=O)N1CC(C)(C)C[C@@H]1c1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:12.909896
21886,validation_extract,ML00002711_frag_10,ML00002711,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.910132
21887,validation_extract,ML00005932_frag_0,ML00005932,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:12.969392
21888,validation_extract,ML00005932_frag_1,ML00005932,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:57:12.969667
21889,validation_extract,ML00005932_frag_2,ML00005932,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.969992
21890,validation_extract,ML00005932_frag_3,ML00005932,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.970227
21891,validation_extract,ML00005932_frag_4,ML00005932,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.970446
21892,validation_extract,ML00005932_frag_5,ML00005932,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.970663
21893,validation_extract,ML00005932_frag_6,ML00005932,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:12.970892
21894,validation_extract,ML00005932_frag_7,ML00005932,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:12.971296
21895,validation_extract,ML00005932_frag_8,ML00005932,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.971524
21896,validation_extract,ML00005932_frag_9,ML00005932,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:12.971745
21897,validation_extract,ML00005932_frag_10,ML00005932,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:12.971961
21898,validation_extract,ML00007963_frag_0,ML00007963,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.028771
21899,validation_extract,ML00007963_frag_1,ML00007963,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.028962
21900,validation_extract,ML00007963_frag_2,ML00007963,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.029132
21901,validation_extract,ML00008999_frag_0,ML00008999,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.062061
21902,validation_extract,ML00008999_frag_1,ML00008999,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.062287
21903,validation_extract,ML00008999_frag_2,ML00008999,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.062490
21904,validation_extract,ML00008999_frag_3,ML00008999,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.062686
21905,validation_extract,ML00008999_frag_4,ML00008999,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.062883
21906,validation_extract,ML00008999_frag_5,ML00008999,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.063075
21907,validation_extract,ML00008999_frag_6,ML00008999,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.063264
21908,validation_extract,ML00008999_frag_7,ML00008999,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.063637
21909,validation_extract,ML00008999_frag_8,ML00008999,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.063835
21910,validation_extract,ML00008999_frag_9,ML00008999,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:13.064175
21911,validation_extract,ML00008999_frag_10,ML00008999,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.064373
21912,validation_extract,ML00007972_frag_0,ML00007972,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.121712
21913,validation_extract,ML00007972_frag_1,ML00007972,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.121928
21914,validation_extract,ML00007626_frag_0,ML00007626,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.147810
21915,validation_extract,ML00007626_frag_1,ML00007626,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.148006
21916,validation_extract,ML00003812_frag_0,ML00003812,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.175378
21917,validation_extract,ML00003812_frag_1,ML00003812,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.175610
21918,validation_extract,ML00003812_frag_2,ML00003812,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.175818
21919,validation_extract,ML00003812_frag_3,ML00003812,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.176026
21920,validation_extract,ML00003812_frag_4,ML00003812,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.176228
21921,validation_extract,ML00003812_frag_5,ML00003812,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.176433
21922,validation_extract,ML00003812_frag_6,ML00003812,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.176630
21923,validation_extract,ML00003812_frag_7,ML00003812,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.176829
21924,validation_extract,ML00003812_frag_8,ML00003812,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.177024
21925,validation_extract,ML00003812_frag_9,ML00003812,,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1OC(=O)CC,*OC1OC(C)CC(N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:13.177426
21926,validation_extract,ML00003812_frag_10,ML00003812,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.177635
21927,validation_extract,ML00003812_frag_11,ML00003812,,13,[13*]O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,*O[C@H]1C[C@@](C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:13.177991
21928,validation_extract,ML00003812_frag_12,ML00003812,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.178196
21929,validation_extract,ML00002392_frag_0,ML00002392,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.242346
21930,validation_extract,ML00002392_frag_1,ML00002392,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.242635
21931,validation_extract,ML00002392_frag_2,ML00002392,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.242884
21932,validation_extract,ML00002392_frag_3,ML00002392,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.243099
21933,validation_extract,ML00002392_frag_4,ML00002392,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.243298
21934,validation_extract,ML00002392_frag_5,ML00002392,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.243496
21935,validation_extract,ML00002392_frag_6,ML00002392,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.243707
21936,validation_extract,ML00002392_frag_7,ML00002392,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.244081
21937,validation_extract,ML00002392_frag_8,ML00002392,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.244294
21938,validation_extract,ML00002392_frag_9,ML00002392,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.244492
21939,validation_extract,ML00000223_frag_0,ML00000223,CHEMBL1214763,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.298956
21940,validation_extract,ML00000223_frag_1,ML00000223,CHEMBL1214763,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.299247
21941,validation_extract,ML00000223_frag_2,ML00000223,CHEMBL1214763,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.299514
21942,validation_extract,ML00000223_frag_3,ML00000223,CHEMBL1214763,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.299768
21943,validation_extract,ML00000223_frag_4,ML00000223,CHEMBL1214763,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.300004
21944,validation_extract,ML00000223_frag_5,ML00000223,CHEMBL1214763,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.300252
21945,validation_extract,ML00000223_frag_6,ML00000223,CHEMBL1214763,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.300964
21946,validation_extract,ML00000223_frag_7,ML00000223,CHEMBL1214763,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.301217
21947,validation_extract,ML00000223_frag_8,ML00000223,CHEMBL1214763,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.301457
21948,validation_extract,ML00000223_frag_9,ML00000223,CHEMBL1214763,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.301692
21949,validation_extract,ML00003110_frag_0,ML00003110,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.355729
21950,validation_extract,ML00003110_frag_1,ML00003110,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.356171
21951,validation_extract,ML00003110_frag_2,ML00003110,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.356441
21952,validation_extract,ML00003110_frag_3,ML00003110,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:13.356978
21953,validation_extract,ML00003110_frag_4,ML00003110,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.357217
21954,validation_extract,ML00003110_frag_5,ML00003110,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.357444
21955,validation_extract,ML00003110_frag_6,ML00003110,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.357686
21956,validation_extract,ML00003110_frag_7,ML00003110,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.358065
21957,validation_extract,ML00003110_frag_8,ML00003110,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.358276
21958,validation_extract,ML00003110_frag_9,ML00003110,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.358485
21959,validation_extract,ML00003110_frag_10,ML00003110,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.358691
21960,validation_extract,ML00006650_frag_0,ML00006650,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.415282
21961,validation_extract,ML00006650_frag_1,ML00006650,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.415468
21962,validation_extract,ML00006650_frag_2,ML00006650,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.415645
21963,validation_extract,ML00006650_frag_3,ML00006650,,9,[9*]O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.416006
21964,validation_extract,ML00006650_frag_4,ML00006650,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.416182
21965,validation_extract,ML00006650_frag_5,ML00006650,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.416344
21966,validation_extract,ML00006182_frag_0,ML00006182,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.457083
21967,validation_extract,ML00006182_frag_1,ML00006182,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.457437
21968,validation_extract,ML00006182_frag_2,ML00006182,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.457709
21969,validation_extract,ML00006182_frag_3,ML00006182,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:13.458135
21970,validation_extract,ML00006182_frag_4,ML00006182,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.458362
21971,validation_extract,ML00006182_frag_5,ML00006182,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.458591
21972,validation_extract,ML00006182_frag_6,ML00006182,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.458818
21973,validation_extract,ML00006182_frag_7,ML00006182,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.459197
21974,validation_extract,ML00006182_frag_8,ML00006182,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.459416
21975,validation_extract,ML00006182_frag_9,ML00006182,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:13.459754
21976,validation_extract,ML00006182_frag_10,ML00006182,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.459976
21977,validation_extract,ML00003056_frag_0,ML00003056,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.517642
21978,validation_extract,ML00003056_frag_1,ML00003056,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.517869
21979,validation_extract,ML00003056_frag_2,ML00003056,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.518084
21980,validation_extract,ML00003056_frag_3,ML00003056,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.518293
21981,validation_extract,ML00003056_frag_4,ML00003056,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.518498
21982,validation_extract,ML00003056_frag_5,ML00003056,,7,[7*]n1ccc(C=O)c1,*n1ccc(C=O)c1,True,1,True,SINGLE,2026-03-19 06:57:13.518819
21983,validation_extract,ML00003056_frag_6,ML00003056,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.519031
21984,validation_extract,ML00003056_frag_7,ML00003056,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.519237
21985,validation_extract,ML00003056_frag_8,ML00003056,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.519439
21986,validation_extract,ML00003056_frag_9,ML00003056,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.519801
21987,validation_extract,ML00003056_frag_10,ML00003056,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.520008
21988,validation_extract,ML00003056_frag_11,ML00003056,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:13.520357
21989,validation_extract,ML00003056_frag_12,ML00003056,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.520563
21990,validation_extract,ML00003717_frag_0,ML00003717,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.584108
21991,validation_extract,ML00003717_frag_1,ML00003717,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.584320
21992,validation_extract,ML00003717_frag_2,ML00003717,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.584517
21993,validation_extract,ML00003717_frag_3,ML00003717,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.584724
21994,validation_extract,ML00003717_frag_4,ML00003717,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.584915
21995,validation_extract,ML00003717_frag_5,ML00003717,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.585111
21996,validation_extract,ML00003717_frag_6,ML00003717,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.585294
21997,validation_extract,ML00003717_frag_7,ML00003717,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.585483
21998,validation_extract,ML00003717_frag_8,ML00003717,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.585681
21999,validation_extract,ML00003717_frag_9,ML00003717,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.586045
22000,validation_extract,ML00003717_frag_10,ML00003717,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.586247
22001,validation_extract,ML00003717_frag_11,ML00003717,,13,[13*]OC(=O)NC1CCCCC1,*OC(=O)NC1CCCCC1,True,1,True,SINGLE,2026-03-19 06:57:13.586547
22002,validation_extract,ML00003717_frag_12,ML00003717,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.586740
22003,validation_extract,ML00003865_frag_0,ML00003865,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.649680
22004,validation_extract,ML00003865_frag_1,ML00003865,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.649902
22005,validation_extract,ML00003865_frag_2,ML00003865,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.650120
22006,validation_extract,ML00003865_frag_3,ML00003865,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.650318
22007,validation_extract,ML00003865_frag_4,ML00003865,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.650526
22008,validation_extract,ML00003865_frag_5,ML00003865,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.650730
22009,validation_extract,ML00003865_frag_6,ML00003865,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.650934
22010,validation_extract,ML00003865_frag_7,ML00003865,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.651147
22011,validation_extract,ML00003865_frag_8,ML00003865,,10,[10*]OC/C=N/NC,*OC/C=N/NC,True,1,True,SINGLE,2026-03-19 06:57:13.651413
22012,validation_extract,ML00003865_frag_9,ML00003865,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.651776
22013,validation_extract,ML00003865_frag_10,ML00003865,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.651985
22014,validation_extract,ML00003865_frag_11,ML00003865,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:13.652330
22015,validation_extract,ML00003865_frag_12,ML00003865,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.652533
22016,validation_extract,ML00008532_frag_0,ML00008532,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.712053
22017,validation_extract,ML00008532_frag_1,ML00008532,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.712222
22018,validation_extract,ML00008532_frag_2,ML00008532,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.712381
22019,validation_extract,ML00003311_frag_0,ML00003311,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.751687
22020,validation_extract,ML00003311_frag_1,ML00003311,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.751912
22021,validation_extract,ML00003311_frag_2,ML00003311,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.752126
22022,validation_extract,ML00003311_frag_3,ML00003311,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.752325
22023,validation_extract,ML00003311_frag_4,ML00003311,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.752522
22024,validation_extract,ML00003311_frag_5,ML00003311,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:57:13.752751
22025,validation_extract,ML00003311_frag_6,ML00003311,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.753100
22026,validation_extract,ML00003311_frag_7,ML00003311,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.753298
22027,validation_extract,ML00003311_frag_8,ML00003311,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:13.753611
22028,validation_extract,ML00003311_frag_9,ML00003311,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.753809
22029,validation_extract,ML00001859_frag_0,ML00001859,CHEMBL3898540,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.805075
22030,validation_extract,ML00001859_frag_1,ML00001859,CHEMBL3898540,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.805281
22031,validation_extract,ML00001859_frag_2,ML00001859,CHEMBL3898540,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.805448
22032,validation_extract,ML00001859_frag_3,ML00001859,CHEMBL3898540,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.805609
22033,validation_extract,ML00001859_frag_4,ML00001859,CHEMBL3898540,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.805765
22034,validation_extract,ML00007981_frag_0,ML00007981,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.848129
22035,validation_extract,ML00007981_frag_1,ML00007981,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.848296
22036,validation_extract,ML00007981_frag_2,ML00007981,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.848445
22037,validation_extract,ML00007981_frag_3,ML00007981,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.848585
22038,validation_extract,ML00007981_frag_4,ML00007981,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.848725
22039,validation_extract,ML00000045_frag_0,ML00000045,CHEMBL1651521,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.882150
22040,validation_extract,ML00000045_frag_1,ML00000045,CHEMBL1651521,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.882319
22041,validation_extract,ML00000045_frag_2,ML00000045,CHEMBL1651521,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.882477
22042,validation_extract,ML00002731_frag_0,ML00002731,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.911471
22043,validation_extract,ML00002731_frag_1,ML00002731,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.911698
22044,validation_extract,ML00002731_frag_2,ML00002731,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.911905
22045,validation_extract,ML00002731_frag_3,ML00002731,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.912105
22046,validation_extract,ML00002731_frag_4,ML00002731,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.912306
22047,validation_extract,ML00002731_frag_5,ML00002731,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:13.912665
22048,validation_extract,ML00002731_frag_6,ML00002731,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.912871
22049,validation_extract,ML00002731_frag_7,ML00002731,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.913072
22050,validation_extract,ML00002731_frag_8,ML00002731,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:13.913265
22051,validation_extract,ML00002731_frag_9,ML00002731,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.913616
22052,validation_extract,ML00002731_frag_10,ML00002731,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.913818
22053,validation_extract,ML00002731_frag_11,ML00002731,,13,[13*]OC(=O)CCCC,*OC(=O)CCCC,True,1,True,SINGLE,2026-03-19 06:57:13.914075
22054,validation_extract,ML00002731_frag_12,ML00002731,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.914277
22055,validation_extract,ML00000145_frag_0,ML00000145,CHEMBL3736342,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:13.974242
22056,validation_extract,ML00000145_frag_1,ML00000145,CHEMBL3736342,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.974499
22057,validation_extract,ML00000145_frag_2,ML00000145,CHEMBL3736342,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.974740
22058,validation_extract,ML00000145_frag_3,ML00000145,CHEMBL3736342,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.974976
22059,validation_extract,ML00000145_frag_4,ML00000145,CHEMBL3736342,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.975193
22060,validation_extract,ML00000145_frag_5,ML00000145,CHEMBL3736342,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:13.975427
22061,validation_extract,ML00000145_frag_6,ML00000145,CHEMBL3736342,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:13.976061
22062,validation_extract,ML00000145_frag_7,ML00000145,CHEMBL3736342,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.976292
22063,validation_extract,ML00000145_frag_8,ML00000145,CHEMBL3736342,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:13.976510
22064,validation_extract,ML00000145_frag_9,ML00000145,CHEMBL3736342,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:13.976726
22065,validation_extract,ML00010147_frag_0,ML00010147,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.026360
22066,validation_extract,ML00010147_frag_1,ML00010147,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.026546
22067,validation_extract,ML00002242_frag_0,ML00002242,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.052298
22068,validation_extract,ML00002242_frag_1,ML00002242,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.052524
22069,validation_extract,ML00002242_frag_2,ML00002242,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.052739
22070,validation_extract,ML00002242_frag_3,ML00002242,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.052939
22071,validation_extract,ML00002242_frag_4,ML00002242,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.053139
22072,validation_extract,ML00002242_frag_5,ML00002242,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.053332
22073,validation_extract,ML00002242_frag_6,ML00002242,,10,[10*]OCC=Cc1cnc2ccccc2c1,*OCC=Cc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:14.053713
22074,validation_extract,ML00002242_frag_7,ML00002242,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.054066
22075,validation_extract,ML00002242_frag_8,ML00002242,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.054276
22076,validation_extract,ML00002242_frag_9,ML00002242,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.054472
22077,validation_extract,ML00002242_frag_10,ML00002242,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.054665
22078,validation_extract,ML00008369_frag_0,ML00008369,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.107224
22079,validation_extract,ML00008369_frag_1,ML00008369,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.107385
22080,validation_extract,ML00003215_frag_0,ML00003215,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.132896
22081,validation_extract,ML00003215_frag_1,ML00003215,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.133136
22082,validation_extract,ML00003215_frag_2,ML00003215,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.133364
22083,validation_extract,ML00003215_frag_3,ML00003215,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.133577
22084,validation_extract,ML00003215_frag_4,ML00003215,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.133787
22085,validation_extract,ML00003215_frag_5,ML00003215,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.133997
22086,validation_extract,ML00003215_frag_6,ML00003215,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2cnccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:14.134456
22087,validation_extract,ML00003215_frag_7,ML00003215,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.134829
22088,validation_extract,ML00003215_frag_8,ML00003215,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.135055
22089,validation_extract,ML00003215_frag_9,ML00003215,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.135266
22090,validation_extract,ML00003215_frag_10,ML00003215,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.135472
22091,validation_extract,ML00006230_frag_0,ML00006230,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.191547
22092,validation_extract,ML00006230_frag_1,ML00006230,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.191789
22093,validation_extract,ML00006230_frag_2,ML00006230,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.192088
22094,validation_extract,ML00006230_frag_3,ML00006230,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.192314
22095,validation_extract,ML00006230_frag_4,ML00006230,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.192536
22096,validation_extract,ML00006230_frag_5,ML00006230,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.192756
22097,validation_extract,ML00006230_frag_6,ML00006230,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.192985
22098,validation_extract,ML00006230_frag_7,ML00006230,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.193384
22099,validation_extract,ML00006230_frag_8,ML00006230,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.193623
22100,validation_extract,ML00006230_frag_9,ML00006230,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:14.193966
22101,validation_extract,ML00006230_frag_10,ML00006230,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.194196
22102,validation_extract,ML00006413_frag_0,ML00006413,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.247141
22103,validation_extract,ML00006413_frag_1,ML00006413,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.247376
22104,validation_extract,ML00006413_frag_2,ML00006413,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.247594
22105,validation_extract,ML00006413_frag_3,ML00006413,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.247818
22106,validation_extract,ML00006413_frag_4,ML00006413,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.248026
22107,validation_extract,ML00006413_frag_5,ML00006413,,7,[7*]=NOCCNCCCCCCNCc1ccc(OC)cc1,*=NOCCNCCCCCCNCc1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:57:14.248489
22108,validation_extract,ML00006413_frag_6,ML00006413,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.248705
22109,validation_extract,ML00006413_frag_7,ML00006413,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.248911
22110,validation_extract,ML00006413_frag_8,ML00006413,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.249126
22111,validation_extract,ML00006413_frag_9,ML00006413,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.249485
22112,validation_extract,ML00006413_frag_10,ML00006413,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.249695
22113,validation_extract,ML00006413_frag_11,ML00006413,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.249907
22114,validation_extract,ML00006413_frag_12,ML00006413,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.250111
22115,validation_extract,ML00002262_frag_0,ML00002262,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.311444
22116,validation_extract,ML00002262_frag_1,ML00002262,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.311683
22117,validation_extract,ML00002262_frag_2,ML00002262,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.311917
22118,validation_extract,ML00002262_frag_3,ML00002262,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.312128
22119,validation_extract,ML00002262_frag_4,ML00002262,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.312336
22120,validation_extract,ML00002262_frag_5,ML00002262,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.312540
22121,validation_extract,ML00002262_frag_6,ML00002262,,10,[10*]OC(=O)NC/C(F)=C/c1cnc2ccccc2c1,*OC(=O)NC/C(F)=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:14.312982
22122,validation_extract,ML00002262_frag_7,ML00002262,,11,[11*]O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](O)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.313350
22123,validation_extract,ML00002262_frag_8,ML00002262,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.313572
22124,validation_extract,ML00002262_frag_9,ML00002262,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.313786
22125,validation_extract,ML00002262_frag_10,ML00002262,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.314004
22126,validation_extract,ML00005915_frag_0,ML00005915,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.371706
22127,validation_extract,ML00005915_frag_1,ML00005915,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.371951
22128,validation_extract,ML00005915_frag_2,ML00005915,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.372182
22129,validation_extract,ML00005915_frag_3,ML00005915,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:14.372537
22130,validation_extract,ML00005915_frag_4,ML00005915,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.372754
22131,validation_extract,ML00005915_frag_5,ML00005915,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.372964
22132,validation_extract,ML00005915_frag_6,ML00005915,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.373182
22133,validation_extract,ML00005915_frag_7,ML00005915,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.373530
22134,validation_extract,ML00005915_frag_8,ML00005915,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.373741
22135,validation_extract,ML00005915_frag_9,ML00005915,,13,[13*]OCC#Cc1cccnc1,*OCC#Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:14.374057
22136,validation_extract,ML00005915_frag_10,ML00005915,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.374269
22137,validation_extract,ML00010644_frag_0,ML00010644,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.440397
22138,validation_extract,ML00010644_frag_1,ML00010644,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.440593
22139,validation_extract,ML00002965_frag_0,ML00002965,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.473229
22140,validation_extract,ML00002965_frag_1,ML00002965,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.473459
22141,validation_extract,ML00002965_frag_2,ML00002965,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.473675
22142,validation_extract,ML00002965_frag_3,ML00002965,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.473927
22143,validation_extract,ML00002965_frag_4,ML00002965,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:14.474181
22144,validation_extract,ML00002965_frag_5,ML00002965,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.474391
22145,validation_extract,ML00002965_frag_6,ML00002965,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.474600
22146,validation_extract,ML00002965_frag_7,ML00002965,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.474999
22147,validation_extract,ML00002965_frag_8,ML00002965,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.475216
22148,validation_extract,ML00002965_frag_9,ML00002965,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.475423
22149,validation_extract,ML00002965_frag_10,ML00002965,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.475630
22150,validation_extract,ML00004554_frag_0,ML00004554,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.531076
22151,validation_extract,ML00004554_frag_1,ML00004554,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.531349
22152,validation_extract,ML00004554_frag_2,ML00004554,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.531604
22153,validation_extract,ML00004554_frag_3,ML00004554,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.531860
22154,validation_extract,ML00004554_frag_4,ML00004554,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.532106
22155,validation_extract,ML00004554_frag_5,ML00004554,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.532352
22156,validation_extract,ML00004554_frag_6,ML00004554,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.532594
22157,validation_extract,ML00004554_frag_7,ML00004554,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.532836
22158,validation_extract,ML00004554_frag_8,ML00004554,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.533075
22159,validation_extract,ML00004554_frag_9,ML00004554,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.533476
22160,validation_extract,ML00004554_frag_10,ML00004554,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.533726
22161,validation_extract,ML00004554_frag_11,ML00004554,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:14.534457
22162,validation_extract,ML00004554_frag_12,ML00004554,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.534721
22163,validation_extract,ML00008694_frag_0,ML00008694,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:57:14.594084
22164,validation_extract,ML00008694_frag_1,ML00008694,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.594252
22165,validation_extract,ML00008694_frag_2,ML00008694,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.594403
22166,validation_extract,ML00008694_frag_3,ML00008694,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.594543
22167,validation_extract,ML00001008_frag_0,ML00001008,CHEMBL1079085,3,[3*]c1ccccc1,*c1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:14.626834
22168,validation_extract,ML00001008_frag_1,ML00001008,CHEMBL1079085,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.627027
22169,validation_extract,ML00001008_frag_2,ML00001008,CHEMBL1079085,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.627182
22170,validation_extract,ML00001008_frag_3,ML00001008,CHEMBL1079085,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.627331
22171,validation_extract,ML00005881_frag_0,ML00005881,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.662162
22172,validation_extract,ML00005881_frag_1,ML00005881,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.662405
22173,validation_extract,ML00005881_frag_2,ML00005881,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.662633
22174,validation_extract,ML00005881_frag_3,ML00005881,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.662887
22175,validation_extract,ML00005881_frag_4,ML00005881,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:14.663171
22176,validation_extract,ML00005881_frag_5,ML00005881,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.663388
22177,validation_extract,ML00005881_frag_6,ML00005881,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.663594
22178,validation_extract,ML00005881_frag_7,ML00005881,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.663990
22179,validation_extract,ML00005881_frag_8,ML00005881,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.664195
22180,validation_extract,ML00005881_frag_9,ML00005881,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.664403
22181,validation_extract,ML00005881_frag_10,ML00005881,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.664606
22182,validation_extract,ML00010244_frag_0,ML00010244,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.726272
22183,validation_extract,ML00010244_frag_1,ML00010244,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.726469
22184,validation_extract,ML00004343_frag_0,ML00004343,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.752702
22185,validation_extract,ML00004343_frag_1,ML00004343,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.752960
22186,validation_extract,ML00004343_frag_2,ML00004343,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.753209
22187,validation_extract,ML00004343_frag_3,ML00004343,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.753420
22188,validation_extract,ML00004343_frag_4,ML00004343,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.753619
22189,validation_extract,ML00004343_frag_5,ML00004343,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.753823
22190,validation_extract,ML00004343_frag_6,ML00004343,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.754032
22191,validation_extract,ML00004343_frag_7,ML00004343,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.754396
22192,validation_extract,ML00004343_frag_8,ML00004343,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.754598
22193,validation_extract,ML00004343_frag_9,ML00004343,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.754798
22194,validation_extract,ML00002373_frag_0,ML00002373,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.805802
22195,validation_extract,ML00002373_frag_1,ML00002373,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.806070
22196,validation_extract,ML00002373_frag_2,ML00002373,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.806325
22197,validation_extract,ML00002373_frag_3,ML00002373,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.806534
22198,validation_extract,ML00002373_frag_4,ML00002373,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.806738
22199,validation_extract,ML00002373_frag_5,ML00002373,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.806942
22200,validation_extract,ML00002373_frag_6,ML00002373,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.807157
22201,validation_extract,ML00002373_frag_7,ML00002373,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.807515
22202,validation_extract,ML00002373_frag_8,ML00002373,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.807725
22203,validation_extract,ML00002373_frag_9,ML00002373,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.807929
22204,validation_extract,ML00002373_frag_10,ML00002373,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.808130
22205,validation_extract,ML00010652_frag_0,ML00010652,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.864736
22206,validation_extract,ML00010652_frag_1,ML00010652,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.864981
22207,validation_extract,ML00006037_frag_0,ML00006037,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.895446
22208,validation_extract,ML00006037_frag_1,ML00006037,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.895711
22209,validation_extract,ML00006037_frag_2,ML00006037,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.895958
22210,validation_extract,ML00006037_frag_3,ML00006037,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:14.896212
22211,validation_extract,ML00006037_frag_4,ML00006037,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.896450
22212,validation_extract,ML00006037_frag_5,ML00006037,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:14.896686
22213,validation_extract,ML00006037_frag_6,ML00006037,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.897013
22214,validation_extract,ML00006037_frag_7,ML00006037,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.897242
22215,validation_extract,ML00006037_frag_8,ML00006037,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.897478
22216,validation_extract,ML00006037_frag_9,ML00006037,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.898012
22217,validation_extract,ML00006037_frag_10,ML00006037,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.898277
22218,validation_extract,ML00006037_frag_11,ML00006037,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:14.898790
22219,validation_extract,ML00006037_frag_12,ML00006037,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.899031
22220,validation_extract,ML00006175_frag_0,ML00006175,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:14.973037
22221,validation_extract,ML00006175_frag_1,ML00006175,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.973366
22222,validation_extract,ML00006175_frag_2,ML00006175,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.973783
22223,validation_extract,ML00006175_frag_3,ML00006175,,7,[7*]=NOCC#Cc1cncc2ccccc12,*=NOCC#Cc1cncc2ccccc12,True,1,True,DOUBLE,2026-03-19 06:57:14.974291
22224,validation_extract,ML00006175_frag_4,ML00006175,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.974547
22225,validation_extract,ML00006175_frag_5,ML00006175,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.974923
22226,validation_extract,ML00006175_frag_6,ML00006175,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:14.975176
22227,validation_extract,ML00006175_frag_7,ML00006175,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:14.975591
22228,validation_extract,ML00006175_frag_8,ML00006175,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.975926
22229,validation_extract,ML00006175_frag_9,ML00006175,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:14.976290
22230,validation_extract,ML00006175_frag_10,ML00006175,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:14.976547
22231,validation_extract,ML00000858_frag_0,ML00000858,CHEMBL1317549,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.050366
22232,validation_extract,ML00000858_frag_1,ML00000858,CHEMBL1317549,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.050606
22233,validation_extract,ML00000858_frag_2,ML00000858,CHEMBL1317549,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.051062
22234,validation_extract,ML00000858_frag_3,ML00000858,CHEMBL1317549,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.051316
22235,validation_extract,ML00000858_frag_4,ML00000858,CHEMBL1317549,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.051553
22236,validation_extract,ML00000858_frag_5,ML00000858,CHEMBL1317549,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.051851
22237,validation_extract,ML00000858_frag_6,ML00000858,CHEMBL1317549,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.052060
22238,validation_extract,ML00000858_frag_7,ML00000858,CHEMBL1317549,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.052263
22239,validation_extract,ML00000858_frag_8,ML00000858,CHEMBL1317549,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.052456
22240,validation_extract,ML00000858_frag_9,ML00000858,CHEMBL1317549,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.052973
22241,validation_extract,ML00000858_frag_10,ML00000858,CHEMBL1317549,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.053177
22242,validation_extract,ML00000858_frag_11,ML00000858,CHEMBL1317549,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:15.053539
22243,validation_extract,ML00000858_frag_12,ML00000858,CHEMBL1317549,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.053896
22244,validation_extract,ML00010828_frag_0,ML00010828,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.125604
22245,validation_extract,ML00010828_frag_1,ML00010828,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.125793
22246,validation_extract,ML00010828_frag_2,ML00010828,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.125969
22247,validation_extract,ML00010828_frag_3,ML00010828,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.126152
22248,validation_extract,ML00010828_frag_4,ML00010828,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.126330
22249,validation_extract,ML00010828_frag_5,ML00010828,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.126498
22250,validation_extract,ML00010828_frag_6,ML00010828,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.126768
22251,validation_extract,ML00010828_frag_7,ML00010828,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:15.126993
22252,validation_extract,ML00010828_frag_8,ML00010828,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.127365
22253,validation_extract,ML00010828_frag_9,ML00010828,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.127625
22254,validation_extract,ML00010828_frag_10,ML00010828,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.127923
22255,validation_extract,ML00010828_frag_11,ML00010828,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.128118
22256,validation_extract,ML00006759_frag_0,ML00006759,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.186377
22257,validation_extract,ML00006759_frag_1,ML00006759,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.186554
22258,validation_extract,ML00010819_frag_0,ML00010819,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.219939
22259,validation_extract,ML00010819_frag_1,ML00010819,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.220140
22260,validation_extract,ML00001209_frag_0,ML00001209,CHEMBL1256539,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.247232
22261,validation_extract,ML00001209_frag_1,ML00001209,CHEMBL1256539,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.247455
22262,validation_extract,ML00001209_frag_2,ML00001209,CHEMBL1256539,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.247665
22263,validation_extract,ML00001209_frag_3,ML00001209,CHEMBL1256539,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.247869
22264,validation_extract,ML00001209_frag_4,ML00001209,CHEMBL1256539,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.248068
22265,validation_extract,ML00001209_frag_5,ML00001209,CHEMBL1256539,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.248261
22266,validation_extract,ML00001209_frag_6,ML00001209,CHEMBL1256539,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.248456
22267,validation_extract,ML00001209_frag_7,ML00001209,CHEMBL1256539,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.248649
22268,validation_extract,ML00001209_frag_8,ML00001209,CHEMBL1256539,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.248845
22269,validation_extract,ML00001209_frag_9,ML00001209,CHEMBL1256539,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.249255
22270,validation_extract,ML00001209_frag_10,ML00001209,CHEMBL1256539,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.249460
22271,validation_extract,ML00001209_frag_11,ML00001209,CHEMBL1256539,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:15.249808
22272,validation_extract,ML00001209_frag_12,ML00001209,CHEMBL1256539,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.250008
22273,validation_extract,ML00003799_frag_0,ML00003799,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.311798
22274,validation_extract,ML00003799_frag_1,ML00003799,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.312011
22275,validation_extract,ML00003799_frag_2,ML00003799,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.312206
22276,validation_extract,ML00003799_frag_3,ML00003799,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.312397
22277,validation_extract,ML00003799_frag_4,ML00003799,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.312583
22278,validation_extract,ML00003799_frag_5,ML00003799,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.312769
22279,validation_extract,ML00003799_frag_6,ML00003799,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.312953
22280,validation_extract,ML00003799_frag_7,ML00003799,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.313135
22281,validation_extract,ML00003799_frag_8,ML00003799,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:15.313332
22282,validation_extract,ML00003799_frag_9,ML00003799,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.313681
22283,validation_extract,ML00003799_frag_10,ML00003799,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.313873
22284,validation_extract,ML00003799_frag_11,ML00003799,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:15.314180
22285,validation_extract,ML00003799_frag_12,ML00003799,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.314371
22286,validation_extract,ML00003411_frag_0,ML00003411,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.374458
22287,validation_extract,ML00003411_frag_1,ML00003411,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.374671
22288,validation_extract,ML00003411_frag_2,ML00003411,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.374887
22289,validation_extract,ML00003411_frag_3,ML00003411,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.375098
22290,validation_extract,ML00003411_frag_4,ML00003411,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.375290
22291,validation_extract,ML00003411_frag_5,ML00003411,,7,[7*]=NOCCNCc1ccccc1,*=NOCCNCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:15.375644
22292,validation_extract,ML00003411_frag_6,ML00003411,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.375844
22293,validation_extract,ML00003411_frag_7,ML00003411,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.376043
22294,validation_extract,ML00003411_frag_8,ML00003411,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:15.376248
22295,validation_extract,ML00003411_frag_9,ML00003411,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.376601
22296,validation_extract,ML00003411_frag_10,ML00003411,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.376803
22297,validation_extract,ML00003411_frag_11,ML00003411,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.376998
22298,validation_extract,ML00003411_frag_12,ML00003411,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.377187
22299,validation_extract,ML00002780_frag_0,ML00002780,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.448475
22300,validation_extract,ML00002780_frag_1,ML00002780,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.448881
22301,validation_extract,ML00002780_frag_2,ML00002780,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.449117
22302,validation_extract,ML00002780_frag_3,ML00002780,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.449372
22303,validation_extract,ML00002780_frag_4,ML00002780,,7,[7*]=NC(=O)CO,*=NC(=O)CO,True,1,True,DOUBLE,2026-03-19 06:57:15.449635
22304,validation_extract,ML00002780_frag_5,ML00002780,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.449871
22305,validation_extract,ML00002780_frag_6,ML00002780,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.450076
22306,validation_extract,ML00002780_frag_7,ML00002780,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.450512
22307,validation_extract,ML00002780_frag_8,ML00002780,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.450741
22308,validation_extract,ML00002780_frag_9,ML00002780,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.451110
22309,validation_extract,ML00002780_frag_10,ML00002780,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.451334
22310,validation_extract,ML00002453_frag_0,ML00002453,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.513703
22311,validation_extract,ML00002453_frag_1,ML00002453,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.513947
22312,validation_extract,ML00002453_frag_2,ML00002453,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.514170
22313,validation_extract,ML00002453_frag_3,ML00002453,,7,[7*]=NOC/C=C/c1cncnc1,*=NOC/C=C/c1cncnc1,True,1,True,DOUBLE,2026-03-19 06:57:15.514543
22314,validation_extract,ML00002453_frag_4,ML00002453,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.514755
22315,validation_extract,ML00002453_frag_5,ML00002453,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.514957
22316,validation_extract,ML00002453_frag_6,ML00002453,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:15.515172
22317,validation_extract,ML00002453_frag_7,ML00002453,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.515531
22318,validation_extract,ML00002453_frag_8,ML00002453,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.515741
22319,validation_extract,ML00002453_frag_9,ML00002453,,13,[13*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:57:15.515974
22320,validation_extract,ML00002453_frag_10,ML00002453,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.516179
22321,validation_extract,ML00001082_frag_0,ML00001082,CHEMBL1094508,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.571326
22322,validation_extract,ML00001082_frag_1,ML00001082,CHEMBL1094508,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.571504
22323,validation_extract,ML00001082_frag_2,ML00001082,CHEMBL1094508,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.571659
22324,validation_extract,ML00001082_frag_3,ML00001082,CHEMBL1094508,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.571807
22325,validation_extract,ML00001628_frag_0,ML00001628,CHEMBL203272,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.606075
22326,validation_extract,ML00001628_frag_1,ML00001628,CHEMBL203272,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.606326
22327,validation_extract,ML00001628_frag_2,ML00001628,CHEMBL203272,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.606555
22328,validation_extract,ML00001628_frag_3,ML00001628,CHEMBL203272,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.606780
22329,validation_extract,ML00001628_frag_4,ML00001628,CHEMBL203272,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.607001
22330,validation_extract,ML00001628_frag_5,ML00001628,CHEMBL203272,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.607223
22331,validation_extract,ML00001628_frag_6,ML00001628,CHEMBL203272,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.607441
22332,validation_extract,ML00001628_frag_7,ML00001628,CHEMBL203272,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.607661
22333,validation_extract,ML00001628_frag_8,ML00001628,CHEMBL203272,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.607875
22334,validation_extract,ML00001628_frag_9,ML00001628,CHEMBL203272,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.608269
22335,validation_extract,ML00001628_frag_10,ML00001628,CHEMBL203272,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.608497
22336,validation_extract,ML00001628_frag_11,ML00001628,CHEMBL203272,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:15.609049
22337,validation_extract,ML00001628_frag_12,ML00001628,CHEMBL203272,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.609281
22338,validation_extract,ML00008701_frag_0,ML00008701,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:57:15.669196
22339,validation_extract,ML00008701_frag_1,ML00008701,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.669362
22340,validation_extract,ML00008701_frag_2,ML00008701,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.669513
22341,validation_extract,ML00008701_frag_3,ML00008701,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.669653
22342,validation_extract,ML00009719_frag_0,ML00009719,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.700956
22343,validation_extract,ML00009719_frag_1,ML00009719,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.701159
22344,validation_extract,ML00003584_frag_0,ML00003584,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.727703
22345,validation_extract,ML00003584_frag_1,ML00003584,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.727927
22346,validation_extract,ML00003584_frag_2,ML00003584,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.728135
22347,validation_extract,ML00003584_frag_3,ML00003584,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.728328
22348,validation_extract,ML00003584_frag_4,ML00003584,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.728519
22349,validation_extract,ML00003584_frag_5,ML00003584,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.728714
22350,validation_extract,ML00003584_frag_6,ML00003584,,10,[10*]OC/C=C/c1cccnc1,*OC/C=C/c1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:15.729043
22351,validation_extract,ML00003584_frag_7,ML00003584,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.729389
22352,validation_extract,ML00003584_frag_8,ML00003584,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.729585
22353,validation_extract,ML00003584_frag_9,ML00003584,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.729773
22354,validation_extract,ML00003584_frag_10,ML00003584,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.729958
22355,validation_extract,ML00009842_frag_0,ML00009842,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.783638
22356,validation_extract,ML00009842_frag_1,ML00009842,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.783870
22357,validation_extract,ML00009842_frag_2,ML00009842,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.784082
22358,validation_extract,ML00009842_frag_3,ML00009842,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.784272
22359,validation_extract,ML00009842_frag_4,ML00009842,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.784455
22360,validation_extract,ML00009842_frag_5,ML00009842,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.784638
22361,validation_extract,ML00009842_frag_6,ML00009842,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:15.784832
22362,validation_extract,ML00009842_frag_7,ML00009842,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:15.785176
22363,validation_extract,ML00009842_frag_8,ML00009842,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.785369
22364,validation_extract,ML00009842_frag_9,ML00009842,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.785545
22365,validation_extract,ML00010248_frag_0,ML00010248,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.836159
22366,validation_extract,ML00010248_frag_1,ML00010248,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.836345
22367,validation_extract,ML00010248_frag_2,ML00010248,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.836522
22368,validation_extract,ML00010248_frag_3,ML00010248,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.836690
22369,validation_extract,ML00010248_frag_4,ML00010248,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.836860
22370,validation_extract,ML00010248_frag_5,ML00010248,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.837026
22371,validation_extract,ML00010248_frag_6,ML00010248,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.837191
22372,validation_extract,ML00010248_frag_7,ML00010248,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.837352
22373,validation_extract,ML00010248_frag_8,ML00010248,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.837515
22374,validation_extract,ML00010248_frag_9,ML00010248,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.837678
22375,validation_extract,ML00010248_frag_10,ML00010248,,13,[13*]O[C@@H]1C[C@](C)(O)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:15.837991
22376,validation_extract,ML00010248_frag_11,ML00010248,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.838166
22377,validation_extract,ML00008539_frag_0,ML00008539,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.908558
22378,validation_extract,ML00008539_frag_1,ML00008539,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.908735
22379,validation_extract,ML00008539_frag_2,ML00008539,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.908893
22380,validation_extract,ML00008539_frag_3,ML00008539,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.909046
22381,validation_extract,ML00004174_frag_0,ML00004174,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:15.948601
22382,validation_extract,ML00004174_frag_1,ML00004174,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.948827
22383,validation_extract,ML00004174_frag_2,ML00004174,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.949030
22384,validation_extract,ML00004174_frag_3,ML00004174,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.949230
22385,validation_extract,ML00004174_frag_4,ML00004174,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.949434
22386,validation_extract,ML00004174_frag_5,ML00004174,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:15.949632
22387,validation_extract,ML00004174_frag_6,ML00004174,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.949830
22388,validation_extract,ML00004174_frag_7,ML00004174,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.950028
22389,validation_extract,ML00004174_frag_8,ML00004174,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:15.950224
22390,validation_extract,ML00004174_frag_9,ML00004174,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:15.950616
22391,validation_extract,ML00004174_frag_10,ML00004174,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.950826
22392,validation_extract,ML00004174_frag_11,ML00004174,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:15.951179
22393,validation_extract,ML00004174_frag_12,ML00004174,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:15.951391
22394,validation_extract,ML00000037_frag_0,ML00000037,CHEMBL1173442,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.012097
22395,validation_extract,ML00000037_frag_1,ML00000037,CHEMBL1173442,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.012270
22396,validation_extract,ML00000037_frag_2,ML00000037,CHEMBL1173442,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.012431
22397,validation_extract,ML00010899_frag_0,ML00010899,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.041023
22398,validation_extract,ML00010899_frag_1,ML00010899,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.041241
22399,validation_extract,ML00010899_frag_2,ML00010899,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.041446
22400,validation_extract,ML00010899_frag_3,ML00010899,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.041631
22401,validation_extract,ML00010899_frag_4,ML00010899,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.041820
22402,validation_extract,ML00010899_frag_5,ML00010899,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.042002
22403,validation_extract,ML00010899_frag_6,ML00010899,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.042192
22404,validation_extract,ML00010899_frag_7,ML00010899,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.042542
22405,validation_extract,ML00010899_frag_8,ML00010899,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.042729
22406,validation_extract,ML00010899_frag_9,ML00010899,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.042915
22407,validation_extract,ML00010899_frag_10,ML00010899,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.043102
22408,validation_extract,ML00002343_frag_0,ML00002343,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.097014
22409,validation_extract,ML00002343_frag_1,ML00002343,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.097247
22410,validation_extract,ML00002343_frag_2,ML00002343,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.097464
22411,validation_extract,ML00002343_frag_3,ML00002343,,5,[5*]OC(=O)NCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,*OC(=O)NCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:57:16.097914
22412,validation_extract,ML00002343_frag_4,ML00002343,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.098140
22413,validation_extract,ML00002343_frag_5,ML00002343,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.098354
22414,validation_extract,ML00002343_frag_6,ML00002343,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.098561
22415,validation_extract,ML00002343_frag_7,ML00002343,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.098769
22416,validation_extract,ML00002343_frag_8,ML00002343,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.098990
22417,validation_extract,ML00002343_frag_9,ML00002343,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.099349
22418,validation_extract,ML00002343_frag_10,ML00002343,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.099562
22419,validation_extract,ML00002343_frag_11,ML00002343,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.099770
22420,validation_extract,ML00002343_frag_12,ML00002343,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.099981
22421,validation_extract,ML00002606_frag_0,ML00002606,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.162365
22422,validation_extract,ML00002606_frag_1,ML00002606,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.162585
22423,validation_extract,ML00002606_frag_2,ML00002606,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.162799
22424,validation_extract,ML00002606_frag_3,ML00002606,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.163005
22425,validation_extract,ML00002606_frag_4,ML00002606,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.163211
22426,validation_extract,ML00002606_frag_5,ML00002606,,7,[7*]=NOCOCCOC,*=NOCOCCOC,True,1,True,DOUBLE,2026-03-19 06:57:16.163503
22427,validation_extract,ML00002606_frag_6,ML00002606,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.163713
22428,validation_extract,ML00002606_frag_7,ML00002606,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.163916
22429,validation_extract,ML00002606_frag_8,ML00002606,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.164117
22430,validation_extract,ML00002606_frag_9,ML00002606,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.164477
22431,validation_extract,ML00002606_frag_10,ML00002606,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.164687
22432,validation_extract,ML00002606_frag_11,ML00002606,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:16.165046
22433,validation_extract,ML00002606_frag_12,ML00002606,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.165259
22434,validation_extract,ML00009599_frag_0,ML00009599,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.234514
22435,validation_extract,ML00009599_frag_1,ML00009599,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.234758
22436,validation_extract,ML00009599_frag_2,ML00009599,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.234991
22437,validation_extract,ML00009599_frag_3,ML00009599,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.235193
22438,validation_extract,ML00009599_frag_4,ML00009599,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.235387
22439,validation_extract,ML00009599_frag_5,ML00009599,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.235576
22440,validation_extract,ML00009599_frag_6,ML00009599,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.235775
22441,validation_extract,ML00009599_frag_7,ML00009599,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.236120
22442,validation_extract,ML00009599_frag_8,ML00009599,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.236314
22443,validation_extract,ML00009599_frag_9,ML00009599,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.236501
22444,validation_extract,ML00009599_frag_10,ML00009599,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.236691
22445,validation_extract,ML00004872_frag_0,ML00004872,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.292565
22446,validation_extract,ML00004872_frag_1,ML00004872,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.292826
22447,validation_extract,ML00004872_frag_2,ML00004872,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.293147
22448,validation_extract,ML00004872_frag_3,ML00004872,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.293380
22449,validation_extract,ML00004872_frag_4,ML00004872,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.293610
22450,validation_extract,ML00004872_frag_5,ML00004872,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.293838
22451,validation_extract,ML00004872_frag_6,ML00004872,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.294078
22452,validation_extract,ML00004872_frag_7,ML00004872,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.294484
22453,validation_extract,ML00004872_frag_8,ML00004872,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.294723
22454,validation_extract,ML00004872_frag_9,ML00004872,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:16.295071
22455,validation_extract,ML00004872_frag_10,ML00004872,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.295309
22456,validation_extract,ML00003291_frag_0,ML00003291,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.349665
22457,validation_extract,ML00003291_frag_1,ML00003291,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.349913
22458,validation_extract,ML00003291_frag_2,ML00003291,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.350149
22459,validation_extract,ML00003291_frag_3,ML00003291,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.350352
22460,validation_extract,ML00003291_frag_4,ML00003291,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.350548
22461,validation_extract,ML00003291_frag_5,ML00003291,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.350745
22462,validation_extract,ML00003291_frag_6,ML00003291,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.350937
22463,validation_extract,ML00003291_frag_7,ML00003291,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.351288
22464,validation_extract,ML00003291_frag_8,ML00003291,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.351487
22465,validation_extract,ML00003291_frag_9,ML00003291,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.351695
22466,validation_extract,ML00003291_frag_10,ML00003291,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.351889
22467,validation_extract,ML00007933_frag_0,ML00007933,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.404096
22468,validation_extract,ML00007933_frag_1,ML00007933,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.404274
22469,validation_extract,ML00001311_frag_0,ML00001311,CHEMBL1256538,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.438052
22470,validation_extract,ML00001311_frag_1,ML00001311,CHEMBL1256538,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.438276
22471,validation_extract,ML00001311_frag_2,ML00001311,CHEMBL1256538,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.438482
22472,validation_extract,ML00001311_frag_3,ML00001311,CHEMBL1256538,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.438683
22473,validation_extract,ML00001311_frag_4,ML00001311,CHEMBL1256538,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.438879
22474,validation_extract,ML00001311_frag_5,ML00001311,CHEMBL1256538,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.439078
22475,validation_extract,ML00001311_frag_6,ML00001311,CHEMBL1256538,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.439275
22476,validation_extract,ML00001311_frag_7,ML00001311,CHEMBL1256538,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.439473
22477,validation_extract,ML00001311_frag_8,ML00001311,CHEMBL1256538,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.439664
22478,validation_extract,ML00001311_frag_9,ML00001311,CHEMBL1256538,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC2(C)CC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC2(C)CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.440076
22479,validation_extract,ML00001311_frag_10,ML00001311,CHEMBL1256538,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.440280
22480,validation_extract,ML00001311_frag_11,ML00001311,CHEMBL1256538,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:16.440624
22481,validation_extract,ML00001311_frag_12,ML00001311,CHEMBL1256538,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.440822
22482,validation_extract,ML00007001_frag_0,ML00007001,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.502884
22483,validation_extract,ML00007001_frag_1,ML00007001,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.503071
22484,validation_extract,ML00007001_frag_2,ML00007001,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:16.503237
22485,validation_extract,ML00007001_frag_3,ML00007001,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.503393
22486,validation_extract,ML00007001_frag_4,ML00007001,,11,[11*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.503565
22487,validation_extract,ML00007001_frag_5,ML00007001,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.503720
22488,validation_extract,ML00007001_frag_6,ML00007001,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:16.503881
22489,validation_extract,ML00007001_frag_7,ML00007001,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.504035
22490,validation_extract,ML00007001_frag_8,ML00007001,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.504182
22491,validation_extract,ML00006125_frag_0,ML00006125,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.553574
22492,validation_extract,ML00006125_frag_1,ML00006125,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.553828
22493,validation_extract,ML00006125_frag_2,ML00006125,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.554065
22494,validation_extract,ML00006125_frag_3,ML00006125,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.554288
22495,validation_extract,ML00006125_frag_4,ML00006125,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.554509
22496,validation_extract,ML00006125_frag_5,ML00006125,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.554727
22497,validation_extract,ML00006125_frag_6,ML00006125,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:16.555196
22498,validation_extract,ML00006125_frag_7,ML00006125,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.555575
22499,validation_extract,ML00006125_frag_8,ML00006125,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.555804
22500,validation_extract,ML00006125_frag_9,ML00006125,,13,[13*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:57:16.556074
22501,validation_extract,ML00006125_frag_10,ML00006125,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.556293
22502,validation_extract,ML00008448_frag_0,ML00008448,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.609761
22503,validation_extract,ML00008448_frag_1,ML00008448,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.609929
22504,validation_extract,ML00010792_frag_0,ML00010792,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.635181
22505,validation_extract,ML00010792_frag_1,ML00010792,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.635389
22506,validation_extract,ML00010792_frag_2,ML00010792,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.635586
22507,validation_extract,ML00010792_frag_3,ML00010792,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.635762
22508,validation_extract,ML00010792_frag_4,ML00010792,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.635940
22509,validation_extract,ML00010792_frag_5,ML00010792,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.636118
22510,validation_extract,ML00010792_frag_6,ML00010792,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.636295
22511,validation_extract,ML00010792_frag_7,ML00010792,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.636481
22512,validation_extract,ML00010792_frag_8,ML00010792,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.636814
22513,validation_extract,ML00010792_frag_9,ML00010792,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.636995
22514,validation_extract,ML00010792_frag_10,ML00010792,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.637171
22515,validation_extract,ML00010792_frag_11,ML00010792,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.637342
22516,validation_extract,ML00007805_frag_0,ML00007805,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.692571
22517,validation_extract,ML00007805_frag_1,ML00007805,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.692753
22518,validation_extract,ML00005899_frag_0,ML00005899,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.724386
22519,validation_extract,ML00005899_frag_1,ML00005899,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.724658
22520,validation_extract,ML00005899_frag_2,ML00005899,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.724916
22521,validation_extract,ML00005899_frag_3,ML00005899,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.725126
22522,validation_extract,ML00005899_frag_4,ML00005899,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.725331
22523,validation_extract,ML00005899_frag_5,ML00005899,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.725537
22524,validation_extract,ML00005899_frag_6,ML00005899,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.725752
22525,validation_extract,ML00005899_frag_7,ML00005899,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.726117
22526,validation_extract,ML00005899_frag_8,ML00005899,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.726326
22527,validation_extract,ML00005899_frag_9,ML00005899,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.726544
22528,validation_extract,ML00005899_frag_10,ML00005899,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.726745
22529,validation_extract,ML00003560_frag_0,ML00003560,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.801752
22530,validation_extract,ML00003560_frag_1,ML00003560,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.802058
22531,validation_extract,ML00003560_frag_2,ML00003560,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.802309
22532,validation_extract,ML00003560_frag_3,ML00003560,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.802520
22533,validation_extract,ML00003560_frag_4,ML00003560,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.802722
22534,validation_extract,ML00003560_frag_5,ML00003560,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.802926
22535,validation_extract,ML00003560_frag_6,ML00003560,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.803143
22536,validation_extract,ML00003560_frag_7,ML00003560,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.803510
22537,validation_extract,ML00003560_frag_8,ML00003560,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.803716
22538,validation_extract,ML00003560_frag_9,ML00003560,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.803916
22539,validation_extract,ML00002161_frag_0,ML00002161,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.856600
22540,validation_extract,ML00002161_frag_1,ML00002161,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.856831
22541,validation_extract,ML00002161_frag_2,ML00002161,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.857047
22542,validation_extract,ML00002161_frag_3,ML00002161,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:57:16.857278
22543,validation_extract,ML00002161_frag_4,ML00002161,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.857478
22544,validation_extract,ML00002161_frag_5,ML00002161,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.857676
22545,validation_extract,ML00002161_frag_6,ML00002161,,10,[10*]OCC#Cc1ccc2nccnc2c1,*OCC#Cc1ccc2nccnc2c1,True,1,True,SINGLE,2026-03-19 06:57:16.858051
22546,validation_extract,ML00002161_frag_7,ML00002161,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.858406
22547,validation_extract,ML00002161_frag_8,ML00002161,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.858611
22548,validation_extract,ML00002161_frag_9,ML00002161,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.858809
22549,validation_extract,ML00002161_frag_10,ML00002161,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.859005
22550,validation_extract,ML00003285_frag_0,ML00003285,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:16.914835
22551,validation_extract,ML00003285_frag_1,ML00003285,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.915050
22552,validation_extract,ML00003285_frag_2,ML00003285,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.915247
22553,validation_extract,ML00003285_frag_3,ML00003285,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:16.915439
22554,validation_extract,ML00003285_frag_4,ML00003285,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.915627
22555,validation_extract,ML00003285_frag_5,ML00003285,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.915817
22556,validation_extract,ML00003285_frag_6,ML00003285,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.916001
22557,validation_extract,ML00003285_frag_7,ML00003285,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.916193
22558,validation_extract,ML00003285_frag_8,ML00003285,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:16.916389
22559,validation_extract,ML00003285_frag_9,ML00003285,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:16.916755
22560,validation_extract,ML00003285_frag_10,ML00003285,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.916951
22561,validation_extract,ML00003285_frag_11,ML00003285,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:16.917265
22562,validation_extract,ML00003285_frag_12,ML00003285,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.917453
22563,validation_extract,ML00010826_frag_0,ML00010826,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:16.977209
22564,validation_extract,ML00010826_frag_1,ML00010826,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:16.977410
22565,validation_extract,ML00002533_frag_0,ML00002533,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.003446
22566,validation_extract,ML00002533_frag_1,ML00002533,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.003690
22567,validation_extract,ML00002533_frag_2,ML00002533,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.003918
22568,validation_extract,ML00002533_frag_3,ML00002533,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.004131
22569,validation_extract,ML00002533_frag_4,ML00002533,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.004340
22570,validation_extract,ML00002533_frag_5,ML00002533,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.004548
22571,validation_extract,ML00002533_frag_6,ML00002533,,10,[10*]OC(=O)NC/C=C/c1cn(-c2cnccn2)cn1,*OC(=O)NC/C=C/c1cn(-c2cnccn2)cn1,True,1,True,SINGLE,2026-03-19 06:57:17.004996
22572,validation_extract,ML00002533_frag_7,ML00002533,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.005364
22573,validation_extract,ML00002533_frag_8,ML00002533,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.005580
22574,validation_extract,ML00002533_frag_9,ML00002533,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.005789
22575,validation_extract,ML00002533_frag_10,ML00002533,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.005994
22576,validation_extract,ML00002533_frag_11,ML00002533,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:17.006197
22577,validation_extract,ML00009734_frag_0,ML00009734,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.067153
22578,validation_extract,ML00009734_frag_1,ML00009734,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.067353
22579,validation_extract,ML00004116_frag_0,ML00004116,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.093783
22580,validation_extract,ML00004116_frag_1,ML00004116,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.094031
22581,validation_extract,ML00004116_frag_2,ML00004116,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.094252
22582,validation_extract,ML00004116_frag_3,ML00004116,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:57:17.094498
22583,validation_extract,ML00004116_frag_4,ML00004116,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.094706
22584,validation_extract,ML00004116_frag_5,ML00004116,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.094915
22585,validation_extract,ML00004116_frag_6,ML00004116,,10,[10*]OCC#Cc1ccc(-c2nnn(C)n2)s1,*OCC#Cc1ccc(-c2nnn(C)n2)s1,True,1,True,SINGLE,2026-03-19 06:57:17.095318
22586,validation_extract,ML00004116_frag_7,ML00004116,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.095678
22587,validation_extract,ML00004116_frag_8,ML00004116,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.095894
22588,validation_extract,ML00004116_frag_9,ML00004116,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.096103
22589,validation_extract,ML00004116_frag_10,ML00004116,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.096302
22590,validation_extract,ML00004116_frag_11,ML00004116,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:17.096504
22591,validation_extract,ML00003839_frag_0,ML00003839,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.165618
22592,validation_extract,ML00003839_frag_1,ML00003839,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.165965
22593,validation_extract,ML00003839_frag_2,ML00003839,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.166187
22594,validation_extract,ML00003839_frag_3,ML00003839,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.166390
22595,validation_extract,ML00003839_frag_4,ML00003839,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.166610
22596,validation_extract,ML00003839_frag_5,ML00003839,,7,[7*]NC(C)C,*NC(C)C,True,1,True,SINGLE,2026-03-19 06:57:17.167015
22597,validation_extract,ML00003839_frag_6,ML00003839,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.167232
22598,validation_extract,ML00003839_frag_7,ML00003839,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.167460
22599,validation_extract,ML00003839_frag_8,ML00003839,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.167673
22600,validation_extract,ML00003839_frag_9,ML00003839,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:17.168059
22601,validation_extract,ML00003839_frag_10,ML00003839,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.168496
22602,validation_extract,ML00003839_frag_11,ML00003839,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:17.168956
22603,validation_extract,ML00003839_frag_12,ML00003839,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.169167
22604,validation_extract,ML00004579_frag_0,ML00004579,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.242479
22605,validation_extract,ML00004579_frag_1,ML00004579,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.242882
22606,validation_extract,ML00004579_frag_2,ML00004579,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.243120
22607,validation_extract,ML00004579_frag_3,ML00004579,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.243360
22608,validation_extract,ML00004579_frag_4,ML00004579,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.243614
22609,validation_extract,ML00004579_frag_5,ML00004579,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:17.244150
22610,validation_extract,ML00004579_frag_6,ML00004579,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.244406
22611,validation_extract,ML00004579_frag_7,ML00004579,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.244740
22612,validation_extract,ML00004579_frag_8,ML00004579,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.245002
22613,validation_extract,ML00004579_frag_9,ML00004579,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccncc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccncc1,True,1,True,SINGLE,2026-03-19 06:57:17.245587
22614,validation_extract,ML00004579_frag_10,ML00004579,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.245880
22615,validation_extract,ML00004579_frag_11,ML00004579,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:17.246407
22616,validation_extract,ML00004579_frag_12,ML00004579,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.246723
22617,validation_extract,ML00010188_frag_0,ML00010188,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.318466
22618,validation_extract,ML00010188_frag_1,ML00010188,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.318783
22619,validation_extract,ML00005266_frag_0,ML00005266,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.352244
22620,validation_extract,ML00005266_frag_1,ML00005266,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.352542
22621,validation_extract,ML00005266_frag_2,ML00005266,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.352970
22622,validation_extract,ML00005266_frag_3,ML00005266,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.353234
22623,validation_extract,ML00005266_frag_4,ML00005266,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.353484
22624,validation_extract,ML00005266_frag_5,ML00005266,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:17.353898
22625,validation_extract,ML00005266_frag_6,ML00005266,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.354155
22626,validation_extract,ML00005266_frag_7,ML00005266,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.354412
22627,validation_extract,ML00005266_frag_8,ML00005266,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.354673
22628,validation_extract,ML00005266_frag_9,ML00005266,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1cccc(OC)c1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1cccc(OC)c1,True,1,True,SINGLE,2026-03-19 06:57:17.355283
22629,validation_extract,ML00005266_frag_10,ML00005266,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.355584
22630,validation_extract,ML00005266_frag_11,ML00005266,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:17.356072
22631,validation_extract,ML00005266_frag_12,ML00005266,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.356344
22632,validation_extract,ML00010603_frag_0,ML00010603,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.423316
22633,validation_extract,ML00010603_frag_1,ML00010603,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.423563
22634,validation_extract,ML00004294_frag_0,ML00004294,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.454185
22635,validation_extract,ML00004294_frag_1,ML00004294,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.454435
22636,validation_extract,ML00004294_frag_2,ML00004294,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.454865
22637,validation_extract,ML00004294_frag_3,ML00004294,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.455160
22638,validation_extract,ML00004294_frag_4,ML00004294,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.455371
22639,validation_extract,ML00004294_frag_5,ML00004294,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.455588
22640,validation_extract,ML00004294_frag_6,ML00004294,,10,[10*]OC(=O)NCCCc1ccccc1,*OC(=O)NCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:17.456017
22641,validation_extract,ML00004294_frag_7,ML00004294,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.456423
22642,validation_extract,ML00004294_frag_8,ML00004294,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.456774
22643,validation_extract,ML00004294_frag_9,ML00004294,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.457033
22644,validation_extract,ML00004294_frag_10,ML00004294,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.457236
22645,validation_extract,ML00010227_frag_0,ML00010227,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.520306
22646,validation_extract,ML00010227_frag_1,ML00010227,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.520510
22647,validation_extract,ML00010227_frag_2,ML00010227,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.520855
22648,validation_extract,ML00010227_frag_3,ML00010227,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.521050
22649,validation_extract,ML00010227_frag_4,ML00010227,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.521234
22650,validation_extract,ML00010227_frag_5,ML00010227,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.521413
22651,validation_extract,ML00010227_frag_6,ML00010227,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:17.521955
22652,validation_extract,ML00010227_frag_7,ML00010227,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.522140
22653,validation_extract,ML00010227_frag_8,ML00010227,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.522324
22654,validation_extract,ML00010227_frag_9,ML00010227,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.522508
22655,validation_extract,ML00005678_frag_0,ML00005678,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.583149
22656,validation_extract,ML00005678_frag_1,ML00005678,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.583392
22657,validation_extract,ML00005678_frag_2,ML00005678,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.583832
22658,validation_extract,ML00005678_frag_3,ML00005678,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.584129
22659,validation_extract,ML00005678_frag_4,ML00005678,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.584372
22660,validation_extract,ML00005678_frag_5,ML00005678,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.584663
22661,validation_extract,ML00005678_frag_6,ML00005678,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:17.584910
22662,validation_extract,ML00005678_frag_7,ML00005678,,11,[11*]O[C@H]1C[C@@H](N(C)CCCC)C[C@@H](C)O1,*O[C@H]1C[C@@H](N(C)CCCC)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:17.585612
22663,validation_extract,ML00005678_frag_8,ML00005678,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.585993
22664,validation_extract,ML00005678_frag_9,ML00005678,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.586254
22665,validation_extract,ML00005678_frag_10,ML00005678,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.586482
22666,validation_extract,ML00001047_frag_0,ML00001047,CHEMBL1078955,3,[3*]C(F)(F)F,*C(F)(F)F,True,1,True,SINGLE,2026-03-19 06:57:17.649077
22667,validation_extract,ML00001047_frag_1,ML00001047,CHEMBL1078955,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.649255
22668,validation_extract,ML00001047_frag_2,ML00001047,CHEMBL1078955,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.649419
22669,validation_extract,ML00001047_frag_3,ML00001047,CHEMBL1078955,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.649574
22670,validation_extract,ML00005914_frag_0,ML00005914,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.685969
22671,validation_extract,ML00005914_frag_1,ML00005914,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.686235
22672,validation_extract,ML00005914_frag_2,ML00005914,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.686452
22673,validation_extract,ML00005914_frag_3,ML00005914,,7,[7*]=NOC/C=C/c1ccc(C(=O)c2ccccc2)s1,*=NOC/C=C/c1ccc(C(=O)c2ccccc2)s1,True,1,True,DOUBLE,2026-03-19 06:57:17.686947
22674,validation_extract,ML00005914_frag_4,ML00005914,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.687181
22675,validation_extract,ML00005914_frag_5,ML00005914,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.687406
22676,validation_extract,ML00005914_frag_6,ML00005914,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:17.687643
22677,validation_extract,ML00005914_frag_7,ML00005914,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.688027
22678,validation_extract,ML00005914_frag_8,ML00005914,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.688258
22679,validation_extract,ML00005914_frag_9,ML00005914,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.688505
22680,validation_extract,ML00005914_frag_10,ML00005914,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.688722
22681,validation_extract,ML00003288_frag_0,ML00003288,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.747886
22682,validation_extract,ML00003288_frag_1,ML00003288,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.748137
22683,validation_extract,ML00003288_frag_2,ML00003288,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.748365
22684,validation_extract,ML00003288_frag_3,ML00003288,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.748560
22685,validation_extract,ML00003288_frag_4,ML00003288,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.748751
22686,validation_extract,ML00003288_frag_5,ML00003288,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.748940
22687,validation_extract,ML00003288_frag_6,ML00003288,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:17.749146
22688,validation_extract,ML00003288_frag_7,ML00003288,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.749499
22689,validation_extract,ML00003288_frag_8,ML00003288,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.749695
22690,validation_extract,ML00003288_frag_9,ML00003288,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.749891
22691,validation_extract,ML00010584_frag_0,ML00010584,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.804223
22692,validation_extract,ML00010584_frag_1,ML00010584,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.804473
22693,validation_extract,ML00010584_frag_2,ML00010584,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.804688
22694,validation_extract,ML00010584_frag_3,ML00010584,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.804877
22695,validation_extract,ML00010584_frag_4,ML00010584,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.805133
22696,validation_extract,ML00010584_frag_5,ML00010584,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.805364
22697,validation_extract,ML00010584_frag_6,ML00010584,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:17.805668
22698,validation_extract,ML00010584_frag_7,ML00010584,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.806095
22699,validation_extract,ML00010584_frag_8,ML00010584,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.806278
22700,validation_extract,ML00010584_frag_9,ML00010584,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.806452
22701,validation_extract,ML00003143_frag_0,ML00003143,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.866325
22702,validation_extract,ML00003143_frag_1,ML00003143,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.866819
22703,validation_extract,ML00003143_frag_2,ML00003143,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.867085
22704,validation_extract,ML00003143_frag_3,ML00003143,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.867331
22705,validation_extract,ML00003143_frag_4,ML00003143,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.867571
22706,validation_extract,ML00003143_frag_5,ML00003143,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:17.867800
22707,validation_extract,ML00003143_frag_6,ML00003143,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:17.868229
22708,validation_extract,ML00003143_frag_7,ML00003143,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.868881
22709,validation_extract,ML00003143_frag_8,ML00003143,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:17.869139
22710,validation_extract,ML00003143_frag_9,ML00003143,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.869356
22711,validation_extract,ML00006471_frag_0,ML00006471,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:17.930772
22712,validation_extract,ML00006471_frag_1,ML00006471,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.931048
22713,validation_extract,ML00006471_frag_2,ML00006471,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.931269
22714,validation_extract,ML00006471_frag_3,ML00006471,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.931495
22715,validation_extract,ML00006471_frag_4,ML00006471,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.931827
22716,validation_extract,ML00006471_frag_5,ML00006471,,7,[7*]NCCC/C=C/CCCCC,*NCCC/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:57:17.932174
22717,validation_extract,ML00006471_frag_6,ML00006471,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.932379
22718,validation_extract,ML00006471_frag_7,ML00006471,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.932609
22719,validation_extract,ML00006471_frag_8,ML00006471,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:17.932981
22720,validation_extract,ML00006471_frag_9,ML00006471,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:17.933337
22721,validation_extract,ML00006471_frag_10,ML00006471,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.933560
22722,validation_extract,ML00006471_frag_11,ML00006471,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:17.934091
22723,validation_extract,ML00006471_frag_12,ML00006471,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:17.934362
22724,validation_extract,ML00006399_frag_0,ML00006399,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.003187
22725,validation_extract,ML00006399_frag_1,ML00006399,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.003415
22726,validation_extract,ML00006399_frag_2,ML00006399,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.003645
22727,validation_extract,ML00006399_frag_3,ML00006399,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.003857
22728,validation_extract,ML00006399_frag_4,ML00006399,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.004075
22729,validation_extract,ML00006399_frag_5,ML00006399,,7,[7*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:18.004426
22730,validation_extract,ML00006399_frag_6,ML00006399,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.004646
22731,validation_extract,ML00006399_frag_7,ML00006399,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.004856
22732,validation_extract,ML00006399_frag_8,ML00006399,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.005069
22733,validation_extract,ML00006399_frag_9,ML00006399,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.005440
22734,validation_extract,ML00006399_frag_10,ML00006399,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.005659
22735,validation_extract,ML00006399_frag_11,ML00006399,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:18.006053
22736,validation_extract,ML00006399_frag_12,ML00006399,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.006272
22737,validation_extract,ML00007648_frag_0,ML00007648,,3,[3*][C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,*[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1,True,1,True,SINGLE,2026-03-19 06:57:18.068986
22738,validation_extract,ML00007648_frag_1,ML00007648,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.069183
22739,validation_extract,ML00007648_frag_2,ML00007648,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.069360
22740,validation_extract,ML00007648_frag_3,ML00007648,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.069528
22741,validation_extract,ML00000643_frag_0,ML00000643,CHEMBL252324,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.101500
22742,validation_extract,ML00000643_frag_1,ML00000643,CHEMBL252324,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.101681
22743,validation_extract,ML00000643_frag_2,ML00000643,CHEMBL252324,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.101839
22744,validation_extract,ML00010096_frag_0,ML00010096,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.129295
22745,validation_extract,ML00010096_frag_1,ML00010096,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.129478
22746,validation_extract,ML00001446_frag_0,ML00001446,CHEMBL410940,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.163570
22747,validation_extract,ML00001446_frag_1,ML00001446,CHEMBL410940,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.163850
22748,validation_extract,ML00001446_frag_2,ML00001446,CHEMBL410940,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.164130
22749,validation_extract,ML00001446_frag_3,ML00001446,CHEMBL410940,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.164368
22750,validation_extract,ML00001446_frag_4,ML00001446,CHEMBL410940,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.164599
22751,validation_extract,ML00001446_frag_5,ML00001446,CHEMBL410940,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.164843
22752,validation_extract,ML00001446_frag_6,ML00001446,CHEMBL410940,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.165084
22753,validation_extract,ML00001446_frag_7,ML00001446,CHEMBL410940,11,[11*]OC1O[C@H](C)C[C@H](N(CC2CC2)CC2CC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(CC2CC2)CC2CC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.165556
22754,validation_extract,ML00001446_frag_8,ML00001446,CHEMBL410940,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.165795
22755,validation_extract,ML00001446_frag_9,ML00001446,CHEMBL410940,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:18.166172
22756,validation_extract,ML00001446_frag_10,ML00001446,CHEMBL410940,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.166406
22757,validation_extract,ML00000692_frag_0,ML00000692,CHEMBL406517,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.222019
22758,validation_extract,ML00000692_frag_1,ML00000692,CHEMBL406517,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.222227
22759,validation_extract,ML00000692_frag_2,ML00000692,CHEMBL406517,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.222421
22760,validation_extract,ML00000692_frag_3,ML00000692,CHEMBL406517,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.222608
22761,validation_extract,ML00000692_frag_4,ML00000692,CHEMBL406517,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.222793
22762,validation_extract,ML00000692_frag_5,ML00000692,CHEMBL406517,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.222979
22763,validation_extract,ML00000692_frag_6,ML00000692,CHEMBL406517,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.223163
22764,validation_extract,ML00000692_frag_7,ML00000692,CHEMBL406517,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.223347
22765,validation_extract,ML00000692_frag_8,ML00000692,CHEMBL406517,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.223529
22766,validation_extract,ML00000692_frag_9,ML00000692,CHEMBL406517,11,[11*]OC1OC(C)CC(N(C)C)[C@H]1O,*OC1OC(C)CC(N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.223864
22767,validation_extract,ML00000692_frag_10,ML00000692,CHEMBL406517,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.224055
22768,validation_extract,ML00000692_frag_11,ML00000692,CHEMBL406517,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)C(C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:18.224388
22769,validation_extract,ML00000692_frag_12,ML00000692,CHEMBL406517,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.224579
22770,validation_extract,ML00004695_frag_0,ML00004695,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.285629
22771,validation_extract,ML00004695_frag_1,ML00004695,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.285873
22772,validation_extract,ML00004695_frag_2,ML00004695,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.286104
22773,validation_extract,ML00004695_frag_3,ML00004695,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.286331
22774,validation_extract,ML00004695_frag_4,ML00004695,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.286553
22775,validation_extract,ML00004695_frag_5,ML00004695,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.286775
22776,validation_extract,ML00004695_frag_6,ML00004695,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.286996
22777,validation_extract,ML00004695_frag_7,ML00004695,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.287216
22778,validation_extract,ML00004695_frag_8,ML00004695,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.287448
22779,validation_extract,ML00004695_frag_9,ML00004695,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.287830
22780,validation_extract,ML00004695_frag_10,ML00004695,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.288059
22781,validation_extract,ML00004695_frag_11,ML00004695,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc2ccc(OC)cc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc2ccc(OC)cc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:18.288626
22782,validation_extract,ML00004695_frag_12,ML00004695,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.288859
22783,validation_extract,ML00004688_frag_0,ML00004688,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.349605
22784,validation_extract,ML00004688_frag_1,ML00004688,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.349839
22785,validation_extract,ML00004688_frag_2,ML00004688,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.350061
22786,validation_extract,ML00004688_frag_3,ML00004688,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.350274
22787,validation_extract,ML00004688_frag_4,ML00004688,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.350485
22788,validation_extract,ML00004688_frag_5,ML00004688,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:18.350852
22789,validation_extract,ML00004688_frag_6,ML00004688,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.351070
22790,validation_extract,ML00004688_frag_7,ML00004688,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.351282
22791,validation_extract,ML00004688_frag_8,ML00004688,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.351490
22792,validation_extract,ML00004688_frag_9,ML00004688,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.351865
22793,validation_extract,ML00004688_frag_10,ML00004688,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.352084
22794,validation_extract,ML00004688_frag_11,ML00004688,,13,[13*]OC(=O)CCCCCCCCCCCC,*OC(=O)CCCCCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:57:18.352430
22795,validation_extract,ML00004688_frag_12,ML00004688,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.352651
22796,validation_extract,ML00005832_frag_0,ML00005832,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.414571
22797,validation_extract,ML00005832_frag_1,ML00005832,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:57:18.414812
22798,validation_extract,ML00005832_frag_2,ML00005832,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.415114
22799,validation_extract,ML00005832_frag_3,ML00005832,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.415332
22800,validation_extract,ML00005832_frag_4,ML00005832,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.415543
22801,validation_extract,ML00005832_frag_5,ML00005832,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.415749
22802,validation_extract,ML00005832_frag_6,ML00005832,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.415966
22803,validation_extract,ML00005832_frag_7,ML00005832,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.416345
22804,validation_extract,ML00005832_frag_8,ML00005832,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.416560
22805,validation_extract,ML00005832_frag_9,ML00005832,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.416767
22806,validation_extract,ML00005832_frag_10,ML00005832,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.416971
22807,validation_extract,ML00002417_frag_0,ML00002417,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.476738
22808,validation_extract,ML00002417_frag_1,ML00002417,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.476996
22809,validation_extract,ML00002417_frag_2,ML00002417,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.477243
22810,validation_extract,ML00002417_frag_3,ML00002417,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.477463
22811,validation_extract,ML00002417_frag_4,ML00002417,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.477692
22812,validation_extract,ML00002417_frag_5,ML00002417,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.478056
22813,validation_extract,ML00002417_frag_6,ML00002417,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.478287
22814,validation_extract,ML00002417_frag_7,ML00002417,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.478667
22815,validation_extract,ML00002417_frag_8,ML00002417,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.478861
22816,validation_extract,ML00002417_frag_9,ML00002417,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.479051
22817,validation_extract,ML00002417_frag_10,ML00002417,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.479241
22818,validation_extract,ML00005904_frag_0,ML00005904,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.549012
22819,validation_extract,ML00005904_frag_1,ML00005904,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.549282
22820,validation_extract,ML00005904_frag_2,ML00005904,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.549555
22821,validation_extract,ML00005904_frag_3,ML00005904,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.549772
22822,validation_extract,ML00005904_frag_4,ML00005904,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.549983
22823,validation_extract,ML00005904_frag_5,ML00005904,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.550263
22824,validation_extract,ML00005904_frag_6,ML00005904,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.550507
22825,validation_extract,ML00005904_frag_7,ML00005904,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.550872
22826,validation_extract,ML00005904_frag_8,ML00005904,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.551089
22827,validation_extract,ML00005904_frag_9,ML00005904,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.551296
22828,validation_extract,ML00007120_frag_0,ML00007120,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.610381
22829,validation_extract,ML00007120_frag_1,ML00007120,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.610568
22830,validation_extract,ML00003819_frag_0,ML00003819,,3,[3*][C@H](C)[C@H](C)O,*[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:57:18.657777
22831,validation_extract,ML00003819_frag_1,ML00003819,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.658010
22832,validation_extract,ML00003819_frag_2,ML00003819,,5,[5*]C(=O)OC,*C(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:18.658279
22833,validation_extract,ML00003819_frag_3,ML00003819,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.658491
22834,validation_extract,ML00003819_frag_4,ML00003819,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.658847
22835,validation_extract,ML00003819_frag_5,ML00003819,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.659128
22836,validation_extract,ML00003819_frag_6,ML00003819,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.659344
22837,validation_extract,ML00003819_frag_7,ML00003819,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.659562
22838,validation_extract,ML00003819_frag_8,ML00003819,,11,[11*]O[C@@H]1O[C@H](C)C[C@@H](OC)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.660056
22839,validation_extract,ML00003819_frag_9,ML00003819,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.660272
22840,validation_extract,ML00003819_frag_10,ML00003819,,13,[13*]O[C@H]1C[C@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:18.660643
22841,validation_extract,ML00003819_frag_11,ML00003819,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.660865
22842,validation_extract,ML00007755_frag_0,ML00007755,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.728999
22843,validation_extract,ML00007755_frag_1,ML00007755,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.729195
22844,validation_extract,ML00007755_frag_2,ML00007755,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.729361
22845,validation_extract,ML00005877_frag_0,ML00005877,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.764004
22846,validation_extract,ML00005877_frag_1,ML00005877,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.764308
22847,validation_extract,ML00005877_frag_2,ML00005877,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.764582
22848,validation_extract,ML00005877_frag_3,ML00005877,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.764925
22849,validation_extract,ML00005877_frag_4,ML00005877,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.765170
22850,validation_extract,ML00005877_frag_5,ML00005877,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.765382
22851,validation_extract,ML00005877_frag_6,ML00005877,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.765606
22852,validation_extract,ML00005877_frag_7,ML00005877,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.766108
22853,validation_extract,ML00005877_frag_8,ML00005877,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.766337
22854,validation_extract,ML00005877_frag_9,ML00005877,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.766566
22855,validation_extract,ML00005877_frag_10,ML00005877,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.766786
22856,validation_extract,ML00006964_frag_0,ML00006964,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.825258
22857,validation_extract,ML00006964_frag_1,ML00006964,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.825431
22858,validation_extract,ML00006964_frag_2,ML00006964,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.825605
22859,validation_extract,ML00006964_frag_3,ML00006964,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.825766
22860,validation_extract,ML00006964_frag_4,ML00006964,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.825910
22861,validation_extract,ML00006964_frag_5,ML00006964,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.826063
22862,validation_extract,ML00006964_frag_6,ML00006964,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.826209
22863,validation_extract,ML00006964_frag_7,ML00006964,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.826348
22864,validation_extract,ML00006964_frag_8,ML00006964,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.826497
22865,validation_extract,ML00010198_frag_0,ML00010198,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.872698
22866,validation_extract,ML00010198_frag_1,ML00010198,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.872898
22867,validation_extract,ML00002141_frag_0,ML00002141,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:18.899174
22868,validation_extract,ML00002141_frag_1,ML00002141,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.899454
22869,validation_extract,ML00002141_frag_2,ML00002141,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.899746
22870,validation_extract,ML00002141_frag_3,ML00002141,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.900101
22871,validation_extract,ML00002141_frag_4,ML00002141,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.900335
22872,validation_extract,ML00002141_frag_5,ML00002141,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.900538
22873,validation_extract,ML00002141_frag_6,ML00002141,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:18.900762
22874,validation_extract,ML00002141_frag_7,ML00002141,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:18.901107
22875,validation_extract,ML00002141_frag_8,ML00002141,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.901310
22876,validation_extract,ML00002141_frag_9,ML00002141,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.901522
22877,validation_extract,ML00002141_frag_10,ML00002141,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.901731
22878,validation_extract,ML00002141_frag_11,ML00002141,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:18.901922
22879,validation_extract,ML00007892_frag_0,ML00007892,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:18.965637
22880,validation_extract,ML00007892_frag_1,ML00007892,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.965942
22881,validation_extract,ML00007892_frag_2,ML00007892,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:18.966105
22882,validation_extract,ML00007892_frag_3,ML00007892,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:18.966267
22883,validation_extract,ML00004324_frag_0,ML00004324,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.003352
22884,validation_extract,ML00004324_frag_1,ML00004324,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.003676
22885,validation_extract,ML00004324_frag_2,ML00004324,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.004017
22886,validation_extract,ML00004324_frag_3,ML00004324,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.004250
22887,validation_extract,ML00004324_frag_4,ML00004324,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.004452
22888,validation_extract,ML00004324_frag_5,ML00004324,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.004856
22889,validation_extract,ML00004324_frag_6,ML00004324,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.005286
22890,validation_extract,ML00004324_frag_7,ML00004324,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.005517
22891,validation_extract,ML00004324_frag_8,ML00004324,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.006069
22892,validation_extract,ML00004324_frag_9,ML00004324,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.006373
22893,validation_extract,ML00003146_frag_0,ML00003146,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.073970
22894,validation_extract,ML00003146_frag_1,ML00003146,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.074241
22895,validation_extract,ML00003146_frag_2,ML00003146,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.074465
22896,validation_extract,ML00003146_frag_3,ML00003146,,7,[7*]=NOCCCc1cnc2ccccc2c1,*=NOCCCc1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:19.075080
22897,validation_extract,ML00003146_frag_4,ML00003146,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.075325
22898,validation_extract,ML00003146_frag_5,ML00003146,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.075541
22899,validation_extract,ML00003146_frag_6,ML00003146,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.075767
22900,validation_extract,ML00003146_frag_7,ML00003146,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.076135
22901,validation_extract,ML00003146_frag_8,ML00003146,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.076349
22902,validation_extract,ML00003146_frag_9,ML00003146,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.076565
22903,validation_extract,ML00003146_frag_10,ML00003146,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.076781
22904,validation_extract,ML00010598_frag_0,ML00010598,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.140166
22905,validation_extract,ML00010598_frag_1,ML00010598,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.140354
22906,validation_extract,ML00008045_frag_0,ML00008045,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.176087
22907,validation_extract,ML00001494_frag_0,ML00001494,CHEMBL442482,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.223612
22908,validation_extract,ML00001494_frag_1,ML00001494,CHEMBL442482,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.223894
22909,validation_extract,ML00001494_frag_2,ML00001494,CHEMBL442482,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.224182
22910,validation_extract,ML00001494_frag_3,ML00001494,CHEMBL442482,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.224425
22911,validation_extract,ML00001494_frag_4,ML00001494,CHEMBL442482,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.224677
22912,validation_extract,ML00001494_frag_5,ML00001494,CHEMBL442482,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.225057
22913,validation_extract,ML00001494_frag_6,ML00001494,CHEMBL442482,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.225323
22914,validation_extract,ML00001494_frag_7,ML00001494,CHEMBL442482,11,[11*]OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.225762
22915,validation_extract,ML00001494_frag_8,ML00001494,CHEMBL442482,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.226063
22916,validation_extract,ML00001494_frag_9,ML00001494,CHEMBL442482,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:19.226489
22917,validation_extract,ML00001494_frag_10,ML00001494,CHEMBL442482,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.226837
22918,validation_extract,ML00005781_frag_0,ML00005781,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.291548
22919,validation_extract,ML00005781_frag_1,ML00005781,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.291901
22920,validation_extract,ML00005781_frag_2,ML00005781,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.292137
22921,validation_extract,ML00005781_frag_3,ML00005781,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.292345
22922,validation_extract,ML00005781_frag_4,ML00005781,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.292597
22923,validation_extract,ML00005781_frag_5,ML00005781,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.292940
22924,validation_extract,ML00005781_frag_6,ML00005781,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.293334
22925,validation_extract,ML00005781_frag_7,ML00005781,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.293563
22926,validation_extract,ML00005781_frag_8,ML00005781,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.293819
22927,validation_extract,ML00004674_frag_0,ML00004674,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.349403
22928,validation_extract,ML00004674_frag_1,ML00004674,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.349665
22929,validation_extract,ML00004674_frag_2,ML00004674,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.349898
22930,validation_extract,ML00004674_frag_3,ML00004674,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.350125
22931,validation_extract,ML00004674_frag_4,ML00004674,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.350352
22932,validation_extract,ML00004674_frag_5,ML00004674,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.350580
22933,validation_extract,ML00004674_frag_6,ML00004674,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.350802
22934,validation_extract,ML00004674_frag_7,ML00004674,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.351046
22935,validation_extract,ML00004674_frag_8,ML00004674,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.351283
22936,validation_extract,ML00004674_frag_9,ML00004674,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.351711
22937,validation_extract,ML00004674_frag_10,ML00004674,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.351964
22938,validation_extract,ML00004674_frag_11,ML00004674,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NC2CCCCC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NC2CCCCC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:19.352642
22939,validation_extract,ML00004674_frag_12,ML00004674,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.352909
22940,validation_extract,ML00006625_frag_0,ML00006625,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.423100
22941,validation_extract,ML00006625_frag_1,ML00006625,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:19.423347
22942,validation_extract,ML00008535_frag_0,ML00008535,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.449234
22943,validation_extract,ML00006137_frag_0,ML00006137,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.473057
22944,validation_extract,ML00006137_frag_1,ML00006137,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.473310
22945,validation_extract,ML00006137_frag_2,ML00006137,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.473542
22946,validation_extract,ML00006137_frag_3,ML00006137,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.473771
22947,validation_extract,ML00006137_frag_4,ML00006137,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.473999
22948,validation_extract,ML00006137_frag_5,ML00006137,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:19.474392
22949,validation_extract,ML00006137_frag_6,ML00006137,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.474624
22950,validation_extract,ML00006137_frag_7,ML00006137,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.474855
22951,validation_extract,ML00006137_frag_8,ML00006137,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.475081
22952,validation_extract,ML00006137_frag_9,ML00006137,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.475467
22953,validation_extract,ML00006137_frag_10,ML00006137,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.475698
22954,validation_extract,ML00006137_frag_11,ML00006137,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:19.476102
22955,validation_extract,ML00006137_frag_12,ML00006137,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.476334
22956,validation_extract,ML00002534_frag_0,ML00002534,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.538921
22957,validation_extract,ML00002534_frag_1,ML00002534,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.539171
22958,validation_extract,ML00002534_frag_2,ML00002534,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.539403
22959,validation_extract,ML00002534_frag_3,ML00002534,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.539623
22960,validation_extract,ML00002534_frag_4,ML00002534,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.539841
22961,validation_extract,ML00002534_frag_5,ML00002534,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.540055
22962,validation_extract,ML00002534_frag_6,ML00002534,,10,[10*]OC(=O)NC/C=C/c1cn(-c2ncccn2)cn1,*OC(=O)NC/C=C/c1cn(-c2ncccn2)cn1,True,1,True,SINGLE,2026-03-19 06:57:19.540517
22963,validation_extract,ML00002534_frag_7,ML00002534,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.540892
22964,validation_extract,ML00002534_frag_8,ML00002534,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.541118
22965,validation_extract,ML00002534_frag_9,ML00002534,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.541337
22966,validation_extract,ML00002534_frag_10,ML00002534,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.541551
22967,validation_extract,ML00002534_frag_11,ML00002534,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:19.541760
22968,validation_extract,ML00008808_frag_0,ML00008808,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.606340
22969,validation_extract,ML00008808_frag_1,ML00008808,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.606506
22970,validation_extract,ML00008808_frag_2,ML00008808,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.606655
22971,validation_extract,ML00008808_frag_3,ML00008808,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.606802
22972,validation_extract,ML00008808_frag_4,ML00008808,,9,[9*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.606961
22973,validation_extract,ML00008808_frag_5,ML00008808,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.607107
22974,validation_extract,ML00008808_frag_6,ML00008808,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.607247
22975,validation_extract,ML00010148_frag_0,ML00010148,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.649618
22976,validation_extract,ML00010148_frag_1,ML00010148,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.649824
22977,validation_extract,ML00006584_frag_0,ML00006584,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.676008
22978,validation_extract,ML00006584_frag_1,ML00006584,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.676226
22979,validation_extract,ML00006584_frag_2,ML00006584,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.676432
22980,validation_extract,ML00006584_frag_3,ML00006584,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.676638
22981,validation_extract,ML00006584_frag_4,ML00006584,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.676822
22982,validation_extract,ML00006584_frag_5,ML00006584,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.677012
22983,validation_extract,ML00006584_frag_6,ML00006584,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.677348
22984,validation_extract,ML00006584_frag_7,ML00006584,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.677530
22985,validation_extract,ML00006584_frag_8,ML00006584,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.677711
22986,validation_extract,ML00006584_frag_9,ML00006584,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.677884
22987,validation_extract,ML00002183_frag_0,ML00002183,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.731772
22988,validation_extract,ML00002183_frag_1,ML00002183,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.731994
22989,validation_extract,ML00002183_frag_2,ML00002183,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.732212
22990,validation_extract,ML00002183_frag_3,ML00002183,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.732408
22991,validation_extract,ML00002183_frag_4,ML00002183,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.732604
22992,validation_extract,ML00002183_frag_5,ML00002183,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.732803
22993,validation_extract,ML00002183_frag_6,ML00002183,,10,[10*]OCCNCc1cnc2ccccc2c1,*OCCNCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:19.733246
22994,validation_extract,ML00002183_frag_7,ML00002183,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.733621
22995,validation_extract,ML00002183_frag_8,ML00002183,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.733844
22996,validation_extract,ML00002183_frag_9,ML00002183,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.734051
22997,validation_extract,ML00002183_frag_10,ML00002183,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.734262
22998,validation_extract,ML00006235_frag_0,ML00006235,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.791854
22999,validation_extract,ML00006235_frag_1,ML00006235,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.792127
23000,validation_extract,ML00006235_frag_2,ML00006235,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.792397
23001,validation_extract,ML00006235_frag_3,ML00006235,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.792632
23002,validation_extract,ML00006235_frag_4,ML00006235,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.792860
23003,validation_extract,ML00006235_frag_5,ML00006235,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.793083
23004,validation_extract,ML00006235_frag_6,ML00006235,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.793321
23005,validation_extract,ML00006235_frag_7,ML00006235,,11,[11*]O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.793915
23006,validation_extract,ML00006235_frag_8,ML00006235,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.794204
23007,validation_extract,ML00006235_frag_9,ML00006235,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.794453
23008,validation_extract,ML00006235_frag_10,ML00006235,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.794741
23009,validation_extract,ML00006235_frag_11,ML00006235,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:19.795027
23010,validation_extract,ML00005962_frag_0,ML00005962,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.854455
23011,validation_extract,ML00005962_frag_1,ML00005962,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.854692
23012,validation_extract,ML00005962_frag_2,ML00005962,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.854913
23013,validation_extract,ML00005962_frag_3,ML00005962,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.855128
23014,validation_extract,ML00005962_frag_4,ML00005962,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.855339
23015,validation_extract,ML00005962_frag_5,ML00005962,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.855554
23016,validation_extract,ML00005962_frag_6,ML00005962,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.855763
23017,validation_extract,ML00005962_frag_7,ML00005962,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.855970
23018,validation_extract,ML00005962_frag_8,ML00005962,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.856188
23019,validation_extract,ML00005962_frag_9,ML00005962,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.856567
23020,validation_extract,ML00005962_frag_10,ML00005962,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.856781
23021,validation_extract,ML00005962_frag_11,ML00005962,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:19.857219
23022,validation_extract,ML00005962_frag_12,ML00005962,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.857437
23023,validation_extract,ML00000951_frag_0,ML00000951,CHEMBL3735456,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.918231
23024,validation_extract,ML00000951_frag_1,ML00000951,CHEMBL3735456,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.918469
23025,validation_extract,ML00000951_frag_2,ML00000951,CHEMBL3735456,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.918712
23026,validation_extract,ML00000951_frag_3,ML00000951,CHEMBL3735456,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.918941
23027,validation_extract,ML00000951_frag_4,ML00000951,CHEMBL3735456,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.919159
23028,validation_extract,ML00000951_frag_5,ML00000951,CHEMBL3735456,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.919389
23029,validation_extract,ML00000951_frag_6,ML00000951,CHEMBL3735456,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccc(-c3cn(CCCC(=O)NO)nn3)cc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.920009
23030,validation_extract,ML00000951_frag_7,ML00000951,CHEMBL3735456,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.920561
23031,validation_extract,ML00000951_frag_8,ML00000951,CHEMBL3735456,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.920865
23032,validation_extract,ML00000951_frag_9,ML00000951,CHEMBL3735456,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.921120
23033,validation_extract,ML00005303_frag_0,ML00005303,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:19.976071
23034,validation_extract,ML00005303_frag_1,ML00005303,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.976366
23035,validation_extract,ML00005303_frag_2,ML00005303,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.976631
23036,validation_extract,ML00005303_frag_3,ML00005303,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:19.976888
23037,validation_extract,ML00005303_frag_4,ML00005303,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.977144
23038,validation_extract,ML00005303_frag_5,ML00005303,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:19.977401
23039,validation_extract,ML00005303_frag_6,ML00005303,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.977655
23040,validation_extract,ML00005303_frag_7,ML00005303,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.977903
23041,validation_extract,ML00005303_frag_8,ML00005303,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:19.978176
23042,validation_extract,ML00005303_frag_9,ML00005303,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:19.978630
23043,validation_extract,ML00005303_frag_10,ML00005303,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.978913
23044,validation_extract,ML00005303_frag_11,ML00005303,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCCCc2ccc3c(c2)CC(C(=O)O)=CN3CC)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCCCc2ccc3c(c2)CC(C(=O)O)=CN3CC)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:19.979604
23045,validation_extract,ML00005303_frag_12,ML00005303,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:19.979865
23046,validation_extract,ML00006674_frag_0,ML00006674,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.042598
23047,validation_extract,ML00006674_frag_1,ML00006674,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.042805
23048,validation_extract,ML00004413_frag_0,ML00004413,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.070691
23049,validation_extract,ML00004413_frag_1,ML00004413,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.070957
23050,validation_extract,ML00004413_frag_2,ML00004413,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.071207
23051,validation_extract,ML00004413_frag_3,ML00004413,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.071451
23052,validation_extract,ML00004413_frag_4,ML00004413,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.071693
23053,validation_extract,ML00004413_frag_5,ML00004413,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.071938
23054,validation_extract,ML00004413_frag_6,ML00004413,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.072177
23055,validation_extract,ML00004413_frag_7,ML00004413,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.072417
23056,validation_extract,ML00004413_frag_8,ML00004413,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.072656
23057,validation_extract,ML00004413_frag_9,ML00004413,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.073058
23058,validation_extract,ML00004413_frag_10,ML00004413,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.073307
23059,validation_extract,ML00004413_frag_11,ML00004413,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.074018
23060,validation_extract,ML00004413_frag_12,ML00004413,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.074274
23061,validation_extract,ML00008361_frag_0,ML00008361,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.134503
23062,validation_extract,ML00008361_frag_1,ML00008361,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.134678
23063,validation_extract,ML00008361_frag_2,ML00008361,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.134835
23064,validation_extract,ML00008361_frag_3,ML00008361,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.134985
23065,validation_extract,ML00010689_frag_0,ML00010689,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.166016
23066,validation_extract,ML00010689_frag_1,ML00010689,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.166216
23067,validation_extract,ML00002607_frag_0,ML00002607,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.192613
23068,validation_extract,ML00002607_frag_1,ML00002607,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.192839
23069,validation_extract,ML00002607_frag_2,ML00002607,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.193048
23070,validation_extract,ML00002607_frag_3,ML00002607,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.193280
23071,validation_extract,ML00002607_frag_4,ML00002607,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.193503
23072,validation_extract,ML00002607_frag_5,ML00002607,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.193705
23073,validation_extract,ML00002607_frag_6,ML00002607,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.193905
23074,validation_extract,ML00002607_frag_7,ML00002607,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.194268
23075,validation_extract,ML00002607_frag_8,ML00002607,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.194619
23076,validation_extract,ML00002607_frag_9,ML00002607,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.194827
23077,validation_extract,ML00006116_frag_0,ML00006116,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.248188
23078,validation_extract,ML00006116_frag_1,ML00006116,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.248447
23079,validation_extract,ML00006116_frag_2,ML00006116,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.248709
23080,validation_extract,ML00006116_frag_3,ML00006116,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.248934
23081,validation_extract,ML00006116_frag_4,ML00006116,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.249155
23082,validation_extract,ML00006116_frag_5,ML00006116,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.249379
23083,validation_extract,ML00006116_frag_6,ML00006116,,10,[10*]OC(=O)NC/C=C/c1ccc(-n2cccn2)cc1,*OC(=O)NC/C=C/c1ccc(-n2cccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:20.249842
23084,validation_extract,ML00006116_frag_7,ML00006116,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.250225
23085,validation_extract,ML00006116_frag_8,ML00006116,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.250455
23086,validation_extract,ML00006116_frag_9,ML00006116,,13,[13*]OC(=O)N(CC)CC,*OC(=O)N(CC)CC,True,1,True,SINGLE,2026-03-19 06:57:20.250746
23087,validation_extract,ML00006116_frag_10,ML00006116,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.250973
23088,validation_extract,ML00001091_frag_0,ML00001091,CHEMBL1078698,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.311998
23089,validation_extract,ML00001091_frag_1,ML00001091,CHEMBL1078698,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.312166
23090,validation_extract,ML00001091_frag_2,ML00001091,CHEMBL1078698,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.312326
23091,validation_extract,ML00001091_frag_3,ML00001091,CHEMBL1078698,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.312478
23092,validation_extract,ML00001091_frag_4,ML00001091,CHEMBL1078698,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.312629
23093,validation_extract,ML00003810_frag_0,ML00003810,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.348311
23094,validation_extract,ML00003810_frag_1,ML00003810,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.348528
23095,validation_extract,ML00003810_frag_2,ML00003810,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.348731
23096,validation_extract,ML00003810_frag_3,ML00003810,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.348927
23097,validation_extract,ML00003810_frag_4,ML00003810,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.349122
23098,validation_extract,ML00003810_frag_5,ML00003810,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.349319
23099,validation_extract,ML00003810_frag_6,ML00003810,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.349512
23100,validation_extract,ML00003810_frag_7,ML00003810,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.349707
23101,validation_extract,ML00003810_frag_8,ML00003810,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.349897
23102,validation_extract,ML00003810_frag_9,ML00003810,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:20.350292
23103,validation_extract,ML00003810_frag_10,ML00003810,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.350494
23104,validation_extract,ML00003810_frag_11,ML00003810,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.350838
23105,validation_extract,ML00003810_frag_12,ML00003810,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.351039
23106,validation_extract,ML00002461_frag_0,ML00002461,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.421126
23107,validation_extract,ML00002461_frag_1,ML00002461,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.421428
23108,validation_extract,ML00002461_frag_2,ML00002461,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.421956
23109,validation_extract,ML00002461_frag_3,ML00002461,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.422194
23110,validation_extract,ML00002461_frag_4,ML00002461,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.422475
23111,validation_extract,ML00002461_frag_5,ML00002461,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.422909
23112,validation_extract,ML00002461_frag_6,ML00002461,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:20.423200
23113,validation_extract,ML00002461_frag_7,ML00002461,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.423604
23114,validation_extract,ML00002461_frag_8,ML00002461,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.423918
23115,validation_extract,ML00002461_frag_9,ML00002461,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.424133
23116,validation_extract,ML00002461_frag_10,ML00002461,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.424330
23117,validation_extract,ML00001218_frag_0,ML00001218,CHEMBL382132,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.507170
23118,validation_extract,ML00001218_frag_1,ML00001218,CHEMBL382132,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.507416
23119,validation_extract,ML00001218_frag_2,ML00001218,CHEMBL382132,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.507665
23120,validation_extract,ML00001218_frag_3,ML00001218,CHEMBL382132,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.508047
23121,validation_extract,ML00001218_frag_4,ML00001218,CHEMBL382132,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.508288
23122,validation_extract,ML00001218_frag_5,ML00001218,CHEMBL382132,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.508509
23123,validation_extract,ML00001218_frag_6,ML00001218,CHEMBL382132,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.508828
23124,validation_extract,ML00001218_frag_7,ML00001218,CHEMBL382132,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.509036
23125,validation_extract,ML00001218_frag_8,ML00001218,CHEMBL382132,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.509239
23126,validation_extract,ML00001218_frag_9,ML00001218,CHEMBL382132,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.509628
23127,validation_extract,ML00001218_frag_10,ML00001218,CHEMBL382132,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.509850
23128,validation_extract,ML00001218_frag_11,ML00001218,CHEMBL382132,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.510273
23129,validation_extract,ML00001218_frag_12,ML00001218,CHEMBL382132,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.510496
23130,validation_extract,ML00007929_frag_0,ML00007929,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.581880
23131,validation_extract,ML00007929_frag_1,ML00007929,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.582074
23132,validation_extract,ML00001606_frag_0,ML00001606,CHEMBL582871,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.613505
23133,validation_extract,ML00001606_frag_1,ML00001606,CHEMBL582871,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.613926
23134,validation_extract,ML00001606_frag_2,ML00001606,CHEMBL582871,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.614156
23135,validation_extract,ML00001606_frag_3,ML00001606,CHEMBL582871,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.614378
23136,validation_extract,ML00001606_frag_4,ML00001606,CHEMBL582871,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.614600
23137,validation_extract,ML00001606_frag_5,ML00001606,CHEMBL582871,7,[7*]OCC(=O)NCCO,*OCC(=O)NCCO,True,1,True,SINGLE,2026-03-19 06:57:20.615023
23138,validation_extract,ML00001606_frag_6,ML00001606,CHEMBL582871,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.615248
23139,validation_extract,ML00001606_frag_7,ML00001606,CHEMBL582871,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.615474
23140,validation_extract,ML00001606_frag_8,ML00001606,CHEMBL582871,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.615839
23141,validation_extract,ML00001606_frag_9,ML00001606,CHEMBL582871,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.616287
23142,validation_extract,ML00001606_frag_10,ML00001606,CHEMBL582871,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.616519
23143,validation_extract,ML00001606_frag_11,ML00001606,CHEMBL582871,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.617007
23144,validation_extract,ML00001606_frag_12,ML00001606,CHEMBL582871,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.617234
23145,validation_extract,ML00002894_frag_0,ML00002894,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.690438
23146,validation_extract,ML00002894_frag_1,ML00002894,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.690688
23147,validation_extract,ML00002894_frag_2,ML00002894,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.690923
23148,validation_extract,ML00002894_frag_3,ML00002894,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.691136
23149,validation_extract,ML00002894_frag_4,ML00002894,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.691347
23150,validation_extract,ML00002894_frag_5,ML00002894,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.691556
23151,validation_extract,ML00002894_frag_6,ML00002894,,10,[10*]OC(=O)N/C=C/c1ccc(-c2ccncc2)cc1,*OC(=O)N/C=C/c1ccc(-c2ccncc2)cc1,True,1,True,SINGLE,2026-03-19 06:57:20.692024
23152,validation_extract,ML00002894_frag_7,ML00002894,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.692406
23153,validation_extract,ML00002894_frag_8,ML00002894,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.692626
23154,validation_extract,ML00002894_frag_9,ML00002894,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:20.692836
23155,validation_extract,ML00002894_frag_10,ML00002894,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.693047
23156,validation_extract,ML00001863_frag_0,ML00001863,CHEMBL3828600,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.754995
23157,validation_extract,ML00001863_frag_1,ML00001863,CHEMBL3828600,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.755284
23158,validation_extract,ML00001225_frag_0,ML00001225,CHEMBL1778155,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.794267
23159,validation_extract,ML00001225_frag_1,ML00001225,CHEMBL1778155,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.794506
23160,validation_extract,ML00001225_frag_2,ML00001225,CHEMBL1778155,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.794746
23161,validation_extract,ML00001225_frag_3,ML00001225,CHEMBL1778155,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.795014
23162,validation_extract,ML00001225_frag_4,ML00001225,CHEMBL1778155,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.795234
23163,validation_extract,ML00001225_frag_5,ML00001225,CHEMBL1778155,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.795450
23164,validation_extract,ML00001225_frag_6,ML00001225,CHEMBL1778155,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.795658
23165,validation_extract,ML00001225_frag_7,ML00001225,CHEMBL1778155,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.795862
23166,validation_extract,ML00001225_frag_8,ML00001225,CHEMBL1778155,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.796077
23167,validation_extract,ML00001225_frag_9,ML00001225,CHEMBL1778155,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:20.796570
23168,validation_extract,ML00001225_frag_10,ML00001225,CHEMBL1778155,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.796803
23169,validation_extract,ML00001225_frag_11,ML00001225,CHEMBL1778155,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.797406
23170,validation_extract,ML00001225_frag_12,ML00001225,CHEMBL1778155,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.797683
23171,validation_extract,ML00003076_frag_0,ML00003076,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.873017
23172,validation_extract,ML00003076_frag_1,ML00003076,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.873396
23173,validation_extract,ML00003076_frag_2,ML00003076,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.873699
23174,validation_extract,ML00003076_frag_3,ML00003076,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.874079
23175,validation_extract,ML00003076_frag_4,ML00003076,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.874321
23176,validation_extract,ML00003076_frag_5,ML00003076,,7,[7*]NCCOCCOC,*NCCOCCOC,True,1,True,SINGLE,2026-03-19 06:57:20.874636
23177,validation_extract,ML00003076_frag_6,ML00003076,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.875001
23178,validation_extract,ML00003076_frag_7,ML00003076,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.875220
23179,validation_extract,ML00003076_frag_8,ML00003076,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.875434
23180,validation_extract,ML00003076_frag_9,ML00003076,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:20.875883
23181,validation_extract,ML00003076_frag_10,ML00003076,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.876127
23182,validation_extract,ML00003076_frag_11,ML00003076,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.876478
23183,validation_extract,ML00003076_frag_12,ML00003076,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.876781
23184,validation_extract,ML00007845_frag_0,ML00007845,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.943292
23185,validation_extract,ML00007845_frag_1,ML00007845,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.943474
23186,validation_extract,ML00007845_frag_2,ML00007845,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.943632
23187,validation_extract,ML00007845_frag_3,ML00007845,,11,[11*]N=O,*N=O,True,1,True,SINGLE,2026-03-19 06:57:20.943809
23188,validation_extract,ML00004675_frag_0,ML00004675,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:20.981568
23189,validation_extract,ML00004675_frag_1,ML00004675,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.981998
23190,validation_extract,ML00004675_frag_2,ML00004675,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.982266
23191,validation_extract,ML00004675_frag_3,ML00004675,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.982489
23192,validation_extract,ML00004675_frag_4,ML00004675,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.982724
23193,validation_extract,ML00004675_frag_5,ML00004675,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:20.983240
23194,validation_extract,ML00004675_frag_6,ML00004675,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.983479
23195,validation_extract,ML00004675_frag_7,ML00004675,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.983722
23196,validation_extract,ML00004675_frag_8,ML00004675,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:20.983967
23197,validation_extract,ML00004675_frag_9,ML00004675,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCC,True,1,True,SINGLE,2026-03-19 06:57:20.984435
23198,validation_extract,ML00004675_frag_10,ML00004675,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.984688
23199,validation_extract,ML00004675_frag_11,ML00004675,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:20.985242
23200,validation_extract,ML00004675_frag_12,ML00004675,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:20.985528
23201,validation_extract,ML00005961_frag_0,ML00005961,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.058589
23202,validation_extract,ML00005961_frag_1,ML00005961,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.058822
23203,validation_extract,ML00005961_frag_2,ML00005961,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.059038
23204,validation_extract,ML00005961_frag_3,ML00005961,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.059259
23205,validation_extract,ML00005961_frag_4,ML00005961,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.059469
23206,validation_extract,ML00005961_frag_5,ML00005961,,7,[7*]N(C)C1CCCCC1,*N(C)C1CCCCC1,True,1,True,SINGLE,2026-03-19 06:57:21.059909
23207,validation_extract,ML00005961_frag_6,ML00005961,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.060205
23208,validation_extract,ML00005961_frag_7,ML00005961,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.060439
23209,validation_extract,ML00005961_frag_8,ML00005961,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.060703
23210,validation_extract,ML00005961_frag_9,ML00005961,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:21.061073
23211,validation_extract,ML00005961_frag_10,ML00005961,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.061269
23212,validation_extract,ML00005961_frag_11,ML00005961,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:21.061589
23213,validation_extract,ML00005961_frag_12,ML00005961,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.061811
23214,validation_extract,ML00005903_frag_0,ML00005903,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.131214
23215,validation_extract,ML00005903_frag_1,ML00005903,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.131501
23216,validation_extract,ML00005903_frag_2,ML00005903,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.131756
23217,validation_extract,ML00005903_frag_3,ML00005903,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:21.132151
23218,validation_extract,ML00005903_frag_4,ML00005903,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.132380
23219,validation_extract,ML00005903_frag_5,ML00005903,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.132612
23220,validation_extract,ML00005903_frag_6,ML00005903,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.132841
23221,validation_extract,ML00005903_frag_7,ML00005903,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.133232
23222,validation_extract,ML00005903_frag_8,ML00005903,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.133453
23223,validation_extract,ML00005903_frag_9,ML00005903,,13,[13*]OC/C=C/c1cncnc1,*OC/C=C/c1cncnc1,True,1,True,SINGLE,2026-03-19 06:57:21.133807
23224,validation_extract,ML00005903_frag_10,ML00005903,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.134032
23225,validation_extract,ML00010615_frag_0,ML00010615,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.191163
23226,validation_extract,ML00010615_frag_1,ML00010615,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.191365
23227,validation_extract,ML00010615_frag_2,ML00010615,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.191541
23228,validation_extract,ML00010615_frag_3,ML00010615,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.191718
23229,validation_extract,ML00010615_frag_4,ML00010615,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.191892
23230,validation_extract,ML00010615_frag_5,ML00010615,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.192069
23231,validation_extract,ML00010615_frag_6,ML00010615,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.192241
23232,validation_extract,ML00010615_frag_7,ML00010615,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.192413
23233,validation_extract,ML00010615_frag_8,ML00010615,,10,[10*]OCCN,*OCCN,True,1,True,SINGLE,2026-03-19 06:57:21.192617
23234,validation_extract,ML00010615_frag_9,ML00010615,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.192949
23235,validation_extract,ML00010615_frag_10,ML00010615,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.193132
23236,validation_extract,ML00010615_frag_11,ML00010615,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.193305
23237,validation_extract,ML00010615_frag_12,ML00010615,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.193484
23238,validation_extract,ML00005917_frag_0,ML00005917,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.255525
23239,validation_extract,ML00005917_frag_1,ML00005917,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.255756
23240,validation_extract,ML00005917_frag_2,ML00005917,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.255995
23241,validation_extract,ML00005917_frag_3,ML00005917,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:21.256415
23242,validation_extract,ML00005917_frag_4,ML00005917,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.256631
23243,validation_extract,ML00005917_frag_5,ML00005917,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.256838
23244,validation_extract,ML00005917_frag_6,ML00005917,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.257057
23245,validation_extract,ML00005917_frag_7,ML00005917,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.257432
23246,validation_extract,ML00005917_frag_8,ML00005917,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.257644
23247,validation_extract,ML00005917_frag_9,ML00005917,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.257850
23248,validation_extract,ML00005917_frag_10,ML00005917,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.258053
23249,validation_extract,ML00010579_frag_0,ML00010579,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.312316
23250,validation_extract,ML00010579_frag_1,ML00010579,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.312526
23251,validation_extract,ML00010579_frag_2,ML00010579,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.312723
23252,validation_extract,ML00010579_frag_3,ML00010579,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.312903
23253,validation_extract,ML00010579_frag_4,ML00010579,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.313078
23254,validation_extract,ML00010579_frag_5,ML00010579,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.313252
23255,validation_extract,ML00010579_frag_6,ML00010579,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.313436
23256,validation_extract,ML00010579_frag_7,ML00010579,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.313769
23257,validation_extract,ML00010579_frag_8,ML00010579,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.313949
23258,validation_extract,ML00010579_frag_9,ML00010579,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.314124
23259,validation_extract,ML00010579_frag_10,ML00010579,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.314296
23260,validation_extract,ML00003818_frag_0,ML00003818,,3,[3*]C(C)C(C)O,*C(C)C(C)O,True,1,True,SINGLE,2026-03-19 06:57:21.368562
23261,validation_extract,ML00003818_frag_1,ML00003818,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.368786
23262,validation_extract,ML00003818_frag_2,ML00003818,,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:21.369033
23263,validation_extract,ML00003818_frag_3,ML00003818,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.369236
23264,validation_extract,ML00003818_frag_4,ML00003818,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.369439
23265,validation_extract,ML00003818_frag_5,ML00003818,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.369636
23266,validation_extract,ML00003818_frag_6,ML00003818,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.369833
23267,validation_extract,ML00003818_frag_7,ML00003818,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.370032
23268,validation_extract,ML00003818_frag_8,ML00003818,,11,[11*]OC1OC(C)CC(OC)C1O,*OC1OC(C)CC(OC)C1O,True,1,True,SINGLE,2026-03-19 06:57:21.370351
23269,validation_extract,ML00003818_frag_9,ML00003818,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.370552
23270,validation_extract,ML00003818_frag_10,ML00003818,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:21.370873
23271,validation_extract,ML00003818_frag_11,ML00003818,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.371073
23272,validation_extract,ML00005845_frag_0,ML00005845,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.428516
23273,validation_extract,ML00005845_frag_1,ML00005845,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.428777
23274,validation_extract,ML00005845_frag_2,ML00005845,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.429024
23275,validation_extract,ML00005845_frag_3,ML00005845,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.429231
23276,validation_extract,ML00005845_frag_4,ML00005845,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.429433
23277,validation_extract,ML00005845_frag_5,ML00005845,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.429633
23278,validation_extract,ML00005845_frag_6,ML00005845,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.429844
23279,validation_extract,ML00005845_frag_7,ML00005845,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.430202
23280,validation_extract,ML00005845_frag_8,ML00005845,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.430414
23281,validation_extract,ML00005845_frag_9,ML00005845,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.430613
23282,validation_extract,ML00008338_frag_0,ML00008338,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.479770
23283,validation_extract,ML00008338_frag_1,ML00008338,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.479937
23284,validation_extract,ML00008338_frag_2,ML00008338,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.480086
23285,validation_extract,ML00008338_frag_3,ML00008338,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.480232
23286,validation_extract,ML00006039_frag_0,ML00006039,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.512595
23287,validation_extract,ML00006039_frag_1,ML00006039,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.512833
23288,validation_extract,ML00006039_frag_2,ML00006039,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.513059
23289,validation_extract,ML00006039_frag_3,ML00006039,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.513276
23290,validation_extract,ML00006039_frag_4,ML00006039,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.513492
23291,validation_extract,ML00006039_frag_5,ML00006039,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.513705
23292,validation_extract,ML00006039_frag_6,ML00006039,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.513919
23293,validation_extract,ML00006039_frag_7,ML00006039,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.514136
23294,validation_extract,ML00006039_frag_8,ML00006039,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.514378
23295,validation_extract,ML00006039_frag_9,ML00006039,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.514771
23296,validation_extract,ML00006039_frag_10,ML00006039,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.514994
23297,validation_extract,ML00006039_frag_11,ML00006039,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NC(C)C)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NC(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:21.515489
23298,validation_extract,ML00006039_frag_12,ML00006039,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.515716
23299,validation_extract,ML00003111_frag_0,ML00003111,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.576675
23300,validation_extract,ML00003111_frag_1,ML00003111,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.576904
23301,validation_extract,ML00003111_frag_2,ML00003111,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.577131
23302,validation_extract,ML00003111_frag_3,ML00003111,,7,[7*]=NOC/C=C/c1ccc2ncccc2c1,*=NOC/C=C/c1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:21.577544
23303,validation_extract,ML00003111_frag_4,ML00003111,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.577754
23304,validation_extract,ML00003111_frag_5,ML00003111,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.577956
23305,validation_extract,ML00003111_frag_6,ML00003111,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.578165
23306,validation_extract,ML00003111_frag_7,ML00003111,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.578514
23307,validation_extract,ML00003111_frag_8,ML00003111,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.578726
23308,validation_extract,ML00003111_frag_9,ML00003111,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.578927
23309,validation_extract,ML00003111_frag_10,ML00003111,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.579125
23310,validation_extract,ML00005630_frag_0,ML00005630,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.634467
23311,validation_extract,ML00005630_frag_1,ML00005630,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.634700
23312,validation_extract,ML00005630_frag_2,ML00005630,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.634923
23313,validation_extract,ML00005630_frag_3,ML00005630,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.635186
23314,validation_extract,ML00005630_frag_4,ML00005630,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:21.635446
23315,validation_extract,ML00005630_frag_5,ML00005630,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.635671
23316,validation_extract,ML00005630_frag_6,ML00005630,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.635883
23317,validation_extract,ML00005630_frag_7,ML00005630,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.636298
23318,validation_extract,ML00005630_frag_8,ML00005630,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.636516
23319,validation_extract,ML00005630_frag_9,ML00005630,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.636727
23320,validation_extract,ML00005630_frag_10,ML00005630,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.636936
23321,validation_extract,ML00007770_frag_0,ML00007770,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.689218
23322,validation_extract,ML00007770_frag_1,ML00007770,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.689374
23323,validation_extract,ML00007770_frag_2,ML00007770,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.689521
23324,validation_extract,ML00007770_frag_3,ML00007770,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.689662
23325,validation_extract,ML00007770_frag_4,ML00007770,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.689801
23326,validation_extract,ML00007770_frag_5,ML00007770,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.689936
23327,validation_extract,ML00002548_frag_0,ML00002548,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.727658
23328,validation_extract,ML00002548_frag_1,ML00002548,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.727884
23329,validation_extract,ML00002548_frag_2,ML00002548,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.728096
23330,validation_extract,ML00002548_frag_3,ML00002548,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.728292
23331,validation_extract,ML00002548_frag_4,ML00002548,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.728483
23332,validation_extract,ML00002548_frag_5,ML00002548,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.728683
23333,validation_extract,ML00002548_frag_6,ML00002548,,10,[10*]OCCNCCCc1ccccc1,*OCCNCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:21.729016
23334,validation_extract,ML00002548_frag_7,ML00002548,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.729364
23335,validation_extract,ML00002548_frag_8,ML00002548,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.729565
23336,validation_extract,ML00002548_frag_9,ML00002548,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.729758
23337,validation_extract,ML00002548_frag_10,ML00002548,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.729949
23338,validation_extract,ML00000008_frag_0,ML00000008,CHEMBL532,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.785073
23339,validation_extract,ML00000008_frag_1,ML00000008,CHEMBL532,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.785284
23340,validation_extract,ML00000008_frag_2,ML00000008,CHEMBL532,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.785482
23341,validation_extract,ML00000008_frag_3,ML00000008,CHEMBL532,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.785669
23342,validation_extract,ML00000008_frag_4,ML00000008,CHEMBL532,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.785858
23343,validation_extract,ML00000008_frag_5,ML00000008,CHEMBL532,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.786047
23344,validation_extract,ML00000008_frag_6,ML00000008,CHEMBL532,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.786236
23345,validation_extract,ML00000008_frag_7,ML00000008,CHEMBL532,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.786429
23346,validation_extract,ML00000008_frag_8,ML00000008,CHEMBL532,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.786614
23347,validation_extract,ML00000008_frag_9,ML00000008,CHEMBL532,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.786967
23348,validation_extract,ML00000008_frag_10,ML00000008,CHEMBL532,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.787164
23349,validation_extract,ML00000008_frag_11,ML00000008,CHEMBL532,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:21.787500
23350,validation_extract,ML00000008_frag_12,ML00000008,CHEMBL532,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.787696
23351,validation_extract,ML00002779_frag_0,ML00002779,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.854878
23352,validation_extract,ML00002779_frag_1,ML00002779,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.855103
23353,validation_extract,ML00002779_frag_2,ML00002779,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.855308
23354,validation_extract,ML00002779_frag_3,ML00002779,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.855539
23355,validation_extract,ML00002779_frag_4,ML00002779,,7,[7*]=NC(=O)OC,*=NC(=O)OC,True,1,True,DOUBLE,2026-03-19 06:57:21.855796
23356,validation_extract,ML00002779_frag_5,ML00002779,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.855996
23357,validation_extract,ML00002779_frag_6,ML00002779,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.856196
23358,validation_extract,ML00002779_frag_7,ML00002779,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.856585
23359,validation_extract,ML00002779_frag_8,ML00002779,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.856790
23360,validation_extract,ML00002779_frag_9,ML00002779,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.856990
23361,validation_extract,ML00002779_frag_10,ML00002779,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.857187
23362,validation_extract,ML00005786_frag_0,ML00005786,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.911267
23363,validation_extract,ML00005786_frag_1,ML00005786,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.911491
23364,validation_extract,ML00005786_frag_2,ML00005786,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.911697
23365,validation_extract,ML00005786_frag_3,ML00005786,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.911898
23366,validation_extract,ML00005786_frag_4,ML00005786,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.912097
23367,validation_extract,ML00005786_frag_5,ML00005786,,7,[7*]NCc1ccccc1,*NCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:21.912406
23368,validation_extract,ML00005786_frag_6,ML00005786,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.912612
23369,validation_extract,ML00005786_frag_7,ML00005786,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.912812
23370,validation_extract,ML00005786_frag_8,ML00005786,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.913011
23371,validation_extract,ML00005786_frag_9,ML00005786,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:21.913337
23372,validation_extract,ML00005786_frag_10,ML00005786,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.913542
23373,validation_extract,ML00005786_frag_11,ML00005786,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:21.913861
23374,validation_extract,ML00005786_frag_12,ML00005786,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.914072
23375,validation_extract,ML00004275_frag_0,ML00004275,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:21.974807
23376,validation_extract,ML00004275_frag_1,ML00004275,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.975021
23377,validation_extract,ML00004275_frag_2,ML00004275,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.975221
23378,validation_extract,ML00004275_frag_3,ML00004275,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:21.975414
23379,validation_extract,ML00004275_frag_4,ML00004275,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.975607
23380,validation_extract,ML00004275_frag_5,ML00004275,,7,[7*]=NOC/C=C/c1cccc(OC)c1,*=NOC/C=C/c1cccc(OC)c1,True,1,True,DOUBLE,2026-03-19 06:57:21.975964
23381,validation_extract,ML00004275_frag_6,ML00004275,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.976162
23382,validation_extract,ML00004275_frag_7,ML00004275,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.976360
23383,validation_extract,ML00004275_frag_8,ML00004275,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:21.976568
23384,validation_extract,ML00004275_frag_9,ML00004275,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:21.976920
23385,validation_extract,ML00004275_frag_10,ML00004275,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.977125
23386,validation_extract,ML00004275_frag_11,ML00004275,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:21.977322
23387,validation_extract,ML00004275_frag_12,ML00004275,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:21.977510
23388,validation_extract,ML00010216_frag_0,ML00010216,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.044841
23389,validation_extract,ML00010216_frag_1,ML00010216,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.045035
23390,validation_extract,ML00010216_frag_2,ML00010216,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.045216
23391,validation_extract,ML00010216_frag_3,ML00010216,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.045413
23392,validation_extract,ML00010216_frag_4,ML00010216,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.045593
23393,validation_extract,ML00010216_frag_5,ML00010216,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.045781
23394,validation_extract,ML00010216_frag_6,ML00010216,,11,[11*]O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.046130
23395,validation_extract,ML00010216_frag_7,ML00010216,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.046370
23396,validation_extract,ML00010216_frag_8,ML00010216,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.046552
23397,validation_extract,ML00010216_frag_9,ML00010216,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.046838
23398,validation_extract,ML00008474_frag_0,ML00008474,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.106141
23399,validation_extract,ML00008474_frag_1,ML00008474,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.106414
23400,validation_extract,ML00008474_frag_2,ML00008474,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.106595
23401,validation_extract,ML00008474_frag_3,ML00008474,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.106759
23402,validation_extract,ML00005228_frag_0,ML00005228,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.146939
23403,validation_extract,ML00005228_frag_1,ML00005228,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.147355
23404,validation_extract,ML00005228_frag_2,ML00005228,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.147616
23405,validation_extract,ML00005228_frag_3,ML00005228,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.147866
23406,validation_extract,ML00005228_frag_4,ML00005228,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.148112
23407,validation_extract,ML00005228_frag_5,ML00005228,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:22.148515
23408,validation_extract,ML00005228_frag_6,ML00005228,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.148762
23409,validation_extract,ML00005228_frag_7,ML00005228,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.149009
23410,validation_extract,ML00005228_frag_8,ML00005228,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.149247
23411,validation_extract,ML00005228_frag_9,ML00005228,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCCCCCCCCC,True,1,True,SINGLE,2026-03-19 06:57:22.149772
23412,validation_extract,ML00005228_frag_10,ML00005228,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.150027
23413,validation_extract,ML00005228_frag_11,ML00005228,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:22.150445
23414,validation_extract,ML00005228_frag_12,ML00005228,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.150692
23415,validation_extract,ML00006275_frag_0,ML00006275,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.227059
23416,validation_extract,ML00006275_frag_1,ML00006275,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.227303
23417,validation_extract,ML00006275_frag_2,ML00006275,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.227539
23418,validation_extract,ML00006275_frag_3,ML00006275,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.227858
23419,validation_extract,ML00006275_frag_4,ML00006275,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.228087
23420,validation_extract,ML00006275_frag_5,ML00006275,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.228308
23421,validation_extract,ML00006275_frag_6,ML00006275,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.228536
23422,validation_extract,ML00006275_frag_7,ML00006275,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.228764
23423,validation_extract,ML00006275_frag_8,ML00006275,,10,[10*]O[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1,*O[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:22.229172
23424,validation_extract,ML00006275_frag_9,ML00006275,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.229563
23425,validation_extract,ML00006275_frag_10,ML00006275,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.229806
23426,validation_extract,ML00006275_frag_11,ML00006275,,13,[13*]O[C@@H]1C[C@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@@H](C)O1,*O[C@@H]1C[C@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:22.230251
23427,validation_extract,ML00006275_frag_12,ML00006275,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.230488
23428,validation_extract,ML00003796_frag_0,ML00003796,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.303220
23429,validation_extract,ML00003796_frag_1,ML00003796,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.303602
23430,validation_extract,ML00003796_frag_2,ML00003796,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.303942
23431,validation_extract,ML00003796_frag_3,ML00003796,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.304177
23432,validation_extract,ML00003796_frag_4,ML00003796,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.304389
23433,validation_extract,ML00003796_frag_5,ML00003796,,7,[7*]=NOCOc1ccccc1OC,*=NOCOc1ccccc1OC,True,1,True,DOUBLE,2026-03-19 06:57:22.304982
23434,validation_extract,ML00003796_frag_6,ML00003796,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.305241
23435,validation_extract,ML00003796_frag_7,ML00003796,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.305510
23436,validation_extract,ML00003796_frag_8,ML00003796,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.305862
23437,validation_extract,ML00003796_frag_9,ML00003796,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.306325
23438,validation_extract,ML00003796_frag_10,ML00003796,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.306551
23439,validation_extract,ML00003796_frag_11,ML00003796,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.306877
23440,validation_extract,ML00003796_frag_12,ML00003796,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.307098
23441,validation_extract,ML00005769_frag_0,ML00005769,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.388085
23442,validation_extract,ML00005769_frag_1,ML00005769,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.388378
23443,validation_extract,ML00005769_frag_2,ML00005769,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.389048
23444,validation_extract,ML00005769_frag_3,ML00005769,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.389386
23445,validation_extract,ML00005769_frag_4,ML00005769,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.390004
23446,validation_extract,ML00005769_frag_5,ML00005769,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.390324
23447,validation_extract,ML00005769_frag_6,ML00005769,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.390576
23448,validation_extract,ML00005769_frag_7,ML00005769,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.390922
23449,validation_extract,ML00005769_frag_8,ML00005769,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.391166
23450,validation_extract,ML00005769_frag_9,ML00005769,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC(=O)COc2cc(N=[N+]=[N-])ccc2CO)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC(=O)COc2cc(N=[N+]=[N-])ccc2CO)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.391801
23451,validation_extract,ML00005769_frag_10,ML00005769,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.392116
23452,validation_extract,ML00005769_frag_11,ML00005769,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:22.392512
23453,validation_extract,ML00005769_frag_12,ML00005769,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.392855
23454,validation_extract,ML00006737_frag_0,ML00006737,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.462736
23455,validation_extract,ML00006737_frag_1,ML00006737,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.463252
23456,validation_extract,ML00002611_frag_0,ML00002611,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.504258
23457,validation_extract,ML00002611_frag_1,ML00002611,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.504608
23458,validation_extract,ML00002611_frag_2,ML00002611,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.505162
23459,validation_extract,ML00002611_frag_3,ML00002611,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.505406
23460,validation_extract,ML00002611_frag_4,ML00002611,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.505632
23461,validation_extract,ML00002611_frag_5,ML00002611,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.506187
23462,validation_extract,ML00002611_frag_6,ML00002611,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.506438
23463,validation_extract,ML00002611_frag_7,ML00002611,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.506826
23464,validation_extract,ML00002611_frag_8,ML00002611,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.507108
23465,validation_extract,ML00002611_frag_9,ML00002611,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C2CCCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.507577
23466,validation_extract,ML00002611_frag_10,ML00002611,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.507915
23467,validation_extract,ML00002611_frag_11,ML00002611,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:22.508330
23468,validation_extract,ML00002611_frag_12,ML00002611,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.508568
23469,validation_extract,ML00002724_frag_0,ML00002724,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.574120
23470,validation_extract,ML00002724_frag_1,ML00002724,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.574376
23471,validation_extract,ML00002724_frag_2,ML00002724,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.574623
23472,validation_extract,ML00002724_frag_3,ML00002724,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.574834
23473,validation_extract,ML00002724_frag_4,ML00002724,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.575039
23474,validation_extract,ML00002724_frag_5,ML00002724,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.575243
23475,validation_extract,ML00002724_frag_6,ML00002724,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.575452
23476,validation_extract,ML00002724_frag_7,ML00002724,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.575836
23477,validation_extract,ML00002724_frag_8,ML00002724,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.576046
23478,validation_extract,ML00002724_frag_9,ML00002724,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.576246
23479,validation_extract,ML00002724_frag_10,ML00002724,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.576441
23480,validation_extract,ML00004224_frag_0,ML00004224,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.639544
23481,validation_extract,ML00004224_frag_1,ML00004224,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.640108
23482,validation_extract,ML00004224_frag_2,ML00004224,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.640369
23483,validation_extract,ML00004224_frag_3,ML00004224,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.640588
23484,validation_extract,ML00004224_frag_4,ML00004224,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.640927
23485,validation_extract,ML00004224_frag_5,ML00004224,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.641132
23486,validation_extract,ML00004224_frag_6,ML00004224,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.641349
23487,validation_extract,ML00004224_frag_7,ML00004224,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.641735
23488,validation_extract,ML00004224_frag_8,ML00004224,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.642060
23489,validation_extract,ML00004224_frag_9,ML00004224,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.642280
23490,validation_extract,ML00001680_frag_0,ML00001680,CHEMBL1094225,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.699880
23491,validation_extract,ML00001680_frag_1,ML00001680,CHEMBL1094225,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.700092
23492,validation_extract,ML00001680_frag_2,ML00001680,CHEMBL1094225,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.700260
23493,validation_extract,ML00001680_frag_3,ML00001680,CHEMBL1094225,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.700424
23494,validation_extract,ML00001680_frag_4,ML00001680,CHEMBL1094225,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:22.700595
23495,validation_extract,ML00002584_frag_0,ML00002584,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.739366
23496,validation_extract,ML00002584_frag_1,ML00002584,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.739716
23497,validation_extract,ML00002584_frag_2,ML00002584,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.740183
23498,validation_extract,ML00002584_frag_3,ML00002584,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.740425
23499,validation_extract,ML00002584_frag_4,ML00002584,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.740641
23500,validation_extract,ML00002584_frag_5,ML00002584,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.740957
23501,validation_extract,ML00002584_frag_6,ML00002584,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.741198
23502,validation_extract,ML00002584_frag_7,ML00002584,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.741546
23503,validation_extract,ML00002584_frag_8,ML00002584,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.741740
23504,validation_extract,ML00002584_frag_9,ML00002584,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.741945
23505,validation_extract,ML00002584_frag_10,ML00002584,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.742140
23506,validation_extract,ML00004666_frag_0,ML00004666,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.801260
23507,validation_extract,ML00004666_frag_1,ML00004666,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.801573
23508,validation_extract,ML00004666_frag_2,ML00004666,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.801863
23509,validation_extract,ML00004666_frag_3,ML00004666,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.802125
23510,validation_extract,ML00004666_frag_4,ML00004666,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.802364
23511,validation_extract,ML00004666_frag_5,ML00004666,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.802618
23512,validation_extract,ML00004666_frag_6,ML00004666,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.802953
23513,validation_extract,ML00004666_frag_7,ML00004666,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.803432
23514,validation_extract,ML00004666_frag_8,ML00004666,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.803702
23515,validation_extract,ML00004666_frag_9,ML00004666,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:22.804082
23516,validation_extract,ML00004666_frag_10,ML00004666,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.804313
23517,validation_extract,ML00004810_frag_0,ML00004810,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.868315
23518,validation_extract,ML00004810_frag_1,ML00004810,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.868579
23519,validation_extract,ML00004810_frag_2,ML00004810,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.868993
23520,validation_extract,ML00004810_frag_3,ML00004810,,7,[7*]=NOCC#Cc1cccc(NC(=O)Cc2ccccn2)n1,*=NOCC#Cc1cccc(NC(=O)Cc2ccccn2)n1,True,1,True,DOUBLE,2026-03-19 06:57:22.869545
23521,validation_extract,ML00004810_frag_4,ML00004810,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.869825
23522,validation_extract,ML00004810_frag_5,ML00004810,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.870339
23523,validation_extract,ML00004810_frag_6,ML00004810,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.870639
23524,validation_extract,ML00004810_frag_7,ML00004810,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.871217
23525,validation_extract,ML00004810_frag_8,ML00004810,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.871505
23526,validation_extract,ML00004810_frag_9,ML00004810,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:22.872138
23527,validation_extract,ML00004810_frag_10,ML00004810,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.872452
23528,validation_extract,ML00002792_frag_0,ML00002792,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:22.937221
23529,validation_extract,ML00002792_frag_1,ML00002792,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.937481
23530,validation_extract,ML00002792_frag_2,ML00002792,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.937883
23531,validation_extract,ML00002792_frag_3,ML00002792,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.938179
23532,validation_extract,ML00002792_frag_4,ML00002792,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.938423
23533,validation_extract,ML00002792_frag_5,ML00002792,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.938654
23534,validation_extract,ML00002792_frag_6,ML00002792,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:22.939167
23535,validation_extract,ML00002792_frag_7,ML00002792,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:22.939594
23536,validation_extract,ML00002792_frag_8,ML00002792,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.939971
23537,validation_extract,ML00002792_frag_9,ML00002792,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:22.940198
23538,validation_extract,ML00002792_frag_10,ML00002792,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:22.940406
23539,validation_extract,ML00002792_frag_11,ML00002792,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:22.940624
23540,validation_extract,ML00004262_frag_0,ML00004262,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.006390
23541,validation_extract,ML00004262_frag_1,ML00004262,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.006621
23542,validation_extract,ML00004262_frag_2,ML00004262,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.006871
23543,validation_extract,ML00004262_frag_3,ML00004262,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.007074
23544,validation_extract,ML00004262_frag_4,ML00004262,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.007260
23545,validation_extract,ML00004262_frag_5,ML00004262,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.007469
23546,validation_extract,ML00004262_frag_6,ML00004262,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.007673
23547,validation_extract,ML00004262_frag_7,ML00004262,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.008017
23548,validation_extract,ML00004262_frag_8,ML00004262,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.008304
23549,validation_extract,ML00004262_frag_9,ML00004262,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.008692
23550,validation_extract,ML00004262_frag_10,ML00004262,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.008900
23551,validation_extract,ML00004262_frag_11,ML00004262,,13,[13*]OCC(=O)NCCc1ccccc1Cl,*OCC(=O)NCCc1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:57:23.009287
23552,validation_extract,ML00004262_frag_12,ML00004262,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.009501
23553,validation_extract,ML00006054_frag_0,ML00006054,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.075946
23554,validation_extract,ML00006054_frag_1,ML00006054,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.076250
23555,validation_extract,ML00006054_frag_2,ML00006054,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.076482
23556,validation_extract,ML00006054_frag_3,ML00006054,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.076718
23557,validation_extract,ML00006054_frag_4,ML00006054,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.076921
23558,validation_extract,ML00006054_frag_5,ML00006054,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.077159
23559,validation_extract,ML00006054_frag_6,ML00006054,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.077382
23560,validation_extract,ML00006054_frag_7,ML00006054,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.077611
23561,validation_extract,ML00006054_frag_8,ML00006054,,10,[10*]OCC(O)CNCCc1ccccc1,*OCC(O)CNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:23.078010
23562,validation_extract,ML00006054_frag_9,ML00006054,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.078393
23563,validation_extract,ML00006054_frag_10,ML00006054,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.078635
23564,validation_extract,ML00006054_frag_11,ML00006054,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:23.079037
23565,validation_extract,ML00006054_frag_12,ML00006054,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.079261
23566,validation_extract,ML00009369_frag_0,ML00009369,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.169564
23567,validation_extract,ML00009369_frag_1,ML00009369,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.169813
23568,validation_extract,ML00009369_frag_2,ML00009369,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.170279
23569,validation_extract,ML00009369_frag_3,ML00009369,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.170518
23570,validation_extract,ML00009369_frag_4,ML00009369,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.170716
23571,validation_extract,ML00009369_frag_5,ML00009369,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.170903
23572,validation_extract,ML00009369_frag_6,ML00009369,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.171100
23573,validation_extract,ML00009369_frag_7,ML00009369,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.171303
23574,validation_extract,ML00009369_frag_8,ML00009369,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.171496
23575,validation_extract,ML00009369_frag_9,ML00009369,,11,[11*]OC1OC(C)CC(N)C1OC,*OC1OC(C)CC(N)C1OC,True,1,True,SINGLE,2026-03-19 06:57:23.171825
23576,validation_extract,ML00009369_frag_10,ML00009369,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.172034
23577,validation_extract,ML00009369_frag_11,ML00009369,,13,[13*]OC1CC(C)(O)C(O)C(C)O1,*OC1CC(C)(O)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:23.172477
23578,validation_extract,ML00009369_frag_12,ML00009369,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.172742
23579,validation_extract,ML00004300_frag_0,ML00004300,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.240382
23580,validation_extract,ML00004300_frag_1,ML00004300,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.240596
23581,validation_extract,ML00004300_frag_2,ML00004300,,6,[6*]CNCc1ccccc1,*CNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:23.240921
23582,validation_extract,ML00004300_frag_3,ML00004300,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.241132
23583,validation_extract,ML00004300_frag_4,ML00004300,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.241325
23584,validation_extract,ML00004300_frag_5,ML00004300,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.241520
23585,validation_extract,ML00004300_frag_6,ML00004300,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.241724
23586,validation_extract,ML00004300_frag_7,ML00004300,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:23.242102
23587,validation_extract,ML00004300_frag_8,ML00004300,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.242302
23588,validation_extract,ML00004300_frag_9,ML00004300,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.242496
23589,validation_extract,ML00004300_frag_10,ML00004300,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.242687
23590,validation_extract,ML00004502_frag_0,ML00004502,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.300848
23591,validation_extract,ML00004502_frag_1,ML00004502,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.301120
23592,validation_extract,ML00004502_frag_2,ML00004502,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.301373
23593,validation_extract,ML00004502_frag_3,ML00004502,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.301622
23594,validation_extract,ML00004502_frag_4,ML00004502,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.301871
23595,validation_extract,ML00004502_frag_5,ML00004502,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:23.302261
23596,validation_extract,ML00004502_frag_6,ML00004502,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.302517
23597,validation_extract,ML00004502_frag_7,ML00004502,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.302765
23598,validation_extract,ML00004502_frag_8,ML00004502,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.303009
23599,validation_extract,ML00004502_frag_9,ML00004502,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccc1[N+](=O)[O-],*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:57:23.303589
23600,validation_extract,ML00004502_frag_10,ML00004502,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.303848
23601,validation_extract,ML00004502_frag_11,ML00004502,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:23.304288
23602,validation_extract,ML00004502_frag_12,ML00004502,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.304543
23603,validation_extract,ML00004539_frag_0,ML00004539,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.368731
23604,validation_extract,ML00004539_frag_1,ML00004539,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.369035
23605,validation_extract,ML00004539_frag_2,ML00004539,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.369297
23606,validation_extract,ML00004539_frag_3,ML00004539,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.369615
23607,validation_extract,ML00004539_frag_4,ML00004539,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.369907
23608,validation_extract,ML00004539_frag_5,ML00004539,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.370198
23609,validation_extract,ML00004539_frag_6,ML00004539,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.370460
23610,validation_extract,ML00004539_frag_7,ML00004539,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.370721
23611,validation_extract,ML00004539_frag_8,ML00004539,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.370961
23612,validation_extract,ML00004539_frag_9,ML00004539,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.371405
23613,validation_extract,ML00004539_frag_10,ML00004539,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.371673
23614,validation_extract,ML00004539_frag_11,ML00004539,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:23.372438
23615,validation_extract,ML00004539_frag_12,ML00004539,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.372719
23616,validation_extract,ML00007737_frag_0,ML00007737,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.442069
23617,validation_extract,ML00007737_frag_1,ML00007737,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.442267
23618,validation_extract,ML00004840_frag_0,ML00004840,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.473574
23619,validation_extract,ML00004840_frag_1,ML00004840,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.474031
23620,validation_extract,ML00004840_frag_2,ML00004840,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.474329
23621,validation_extract,ML00004840_frag_3,ML00004840,,7,[7*]=NOC/C=C/c1cncc(NC(=O)Cc2ccccn2)c1,*=NOC/C=C/c1cncc(NC(=O)Cc2ccccn2)c1,True,1,True,DOUBLE,2026-03-19 06:57:23.475011
23622,validation_extract,ML00004840_frag_4,ML00004840,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.475290
23623,validation_extract,ML00004840_frag_5,ML00004840,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.475541
23624,validation_extract,ML00004840_frag_6,ML00004840,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.475899
23625,validation_extract,ML00004840_frag_7,ML00004840,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.476364
23626,validation_extract,ML00004840_frag_8,ML00004840,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.476618
23627,validation_extract,ML00004840_frag_9,ML00004840,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:23.477141
23628,validation_extract,ML00004840_frag_10,ML00004840,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.477394
23629,validation_extract,ML00006906_frag_0,ML00006906,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.539210
23630,validation_extract,ML00006906_frag_1,ML00006906,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.539446
23631,validation_extract,ML00006906_frag_2,ML00006906,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:23.539696
23632,validation_extract,ML00006906_frag_3,ML00006906,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.539860
23633,validation_extract,ML00006906_frag_4,ML00006906,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.540015
23634,validation_extract,ML00006906_frag_5,ML00006906,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.540176
23635,validation_extract,ML00006906_frag_6,ML00006906,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:23.540334
23636,validation_extract,ML00006906_frag_7,ML00006906,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.540483
23637,validation_extract,ML00006906_frag_8,ML00006906,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.540625
23638,validation_extract,ML00005268_frag_0,ML00005268,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.592085
23639,validation_extract,ML00005268_frag_1,ML00005268,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.592357
23640,validation_extract,ML00005268_frag_2,ML00005268,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.592607
23641,validation_extract,ML00005268_frag_3,ML00005268,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.592854
23642,validation_extract,ML00005268_frag_4,ML00005268,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.593096
23643,validation_extract,ML00005268_frag_5,ML00005268,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:23.593475
23644,validation_extract,ML00005268_frag_6,ML00005268,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.593721
23645,validation_extract,ML00005268_frag_7,ML00005268,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.593972
23646,validation_extract,ML00005268_frag_8,ML00005268,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.594215
23647,validation_extract,ML00005268_frag_9,ML00005268,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccc1OC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccccc1OC,True,1,True,SINGLE,2026-03-19 06:57:23.594773
23648,validation_extract,ML00005268_frag_10,ML00005268,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.595031
23649,validation_extract,ML00005268_frag_11,ML00005268,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:23.595451
23650,validation_extract,ML00005268_frag_12,ML00005268,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.595701
23651,validation_extract,ML00005847_frag_0,ML00005847,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.658914
23652,validation_extract,ML00005847_frag_1,ML00005847,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.659134
23653,validation_extract,ML00005847_frag_2,ML00005847,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.659338
23654,validation_extract,ML00005847_frag_3,ML00005847,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.659538
23655,validation_extract,ML00005847_frag_4,ML00005847,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.659738
23656,validation_extract,ML00005847_frag_5,ML00005847,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.659936
23657,validation_extract,ML00005847_frag_6,ML00005847,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.660130
23658,validation_extract,ML00005847_frag_7,ML00005847,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.660325
23659,validation_extract,ML00005847_frag_8,ML00005847,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.660532
23660,validation_extract,ML00005847_frag_9,ML00005847,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)Cc2ccccc2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.660980
23661,validation_extract,ML00005847_frag_10,ML00005847,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.661186
23662,validation_extract,ML00005847_frag_11,ML00005847,,13,[13*]OC(=O)Cc1ccccc1F,*OC(=O)Cc1ccccc1F,True,1,True,SINGLE,2026-03-19 06:57:23.661507
23663,validation_extract,ML00005847_frag_12,ML00005847,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.661706
23664,validation_extract,ML00004356_frag_0,ML00004356,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.722928
23665,validation_extract,ML00004356_frag_1,ML00004356,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.723184
23666,validation_extract,ML00004356_frag_2,ML00004356,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.723426
23667,validation_extract,ML00004356_frag_3,ML00004356,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.723627
23668,validation_extract,ML00004356_frag_4,ML00004356,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.723827
23669,validation_extract,ML00004356_frag_5,ML00004356,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.724024
23670,validation_extract,ML00004356_frag_6,ML00004356,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.724230
23671,validation_extract,ML00004356_frag_7,ML00004356,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.724589
23672,validation_extract,ML00004356_frag_8,ML00004356,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.724791
23673,validation_extract,ML00004356_frag_9,ML00004356,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.724985
23674,validation_extract,ML00010608_frag_0,ML00010608,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.774507
23675,validation_extract,ML00010608_frag_1,ML00010608,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.774705
23676,validation_extract,ML00010724_frag_0,ML00010724,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.800452
23677,validation_extract,ML00010724_frag_1,ML00010724,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.800654
23678,validation_extract,ML00010724_frag_2,ML00010724,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.800838
23679,validation_extract,ML00010724_frag_3,ML00010724,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.801016
23680,validation_extract,ML00010724_frag_4,ML00010724,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.801191
23681,validation_extract,ML00010724_frag_5,ML00010724,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.801367
23682,validation_extract,ML00010724_frag_6,ML00010724,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.801540
23683,validation_extract,ML00010724_frag_7,ML00010724,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:57:23.801752
23684,validation_extract,ML00010724_frag_8,ML00010724,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.801923
23685,validation_extract,ML00010724_frag_9,ML00010724,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.802257
23686,validation_extract,ML00010724_frag_10,ML00010724,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.802439
23687,validation_extract,ML00010724_frag_11,ML00010724,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.802614
23688,validation_extract,ML00010724_frag_12,ML00010724,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.802784
23689,validation_extract,ML00005826_frag_0,ML00005826,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.863049
23690,validation_extract,ML00005826_frag_1,ML00005826,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.863322
23691,validation_extract,ML00005826_frag_2,ML00005826,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.863581
23692,validation_extract,ML00005826_frag_3,ML00005826,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.863793
23693,validation_extract,ML00005826_frag_4,ML00005826,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.864001
23694,validation_extract,ML00005826_frag_5,ML00005826,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.864206
23695,validation_extract,ML00005826_frag_6,ML00005826,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.864422
23696,validation_extract,ML00005826_frag_7,ML00005826,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.864784
23697,validation_extract,ML00005826_frag_8,ML00005826,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.864997
23698,validation_extract,ML00005826_frag_9,ML00005826,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.865204
23699,validation_extract,ML00005826_frag_10,ML00005826,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.865408
23700,validation_extract,ML00005826_frag_11,ML00005826,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:23.865608
23701,validation_extract,ML00003571_frag_0,ML00003571,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.924521
23702,validation_extract,ML00003571_frag_1,ML00003571,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.924764
23703,validation_extract,ML00003571_frag_2,ML00003571,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.924984
23704,validation_extract,ML00003571_frag_3,ML00003571,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.925178
23705,validation_extract,ML00003571_frag_4,ML00003571,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.925369
23706,validation_extract,ML00003571_frag_5,ML00003571,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.925559
23707,validation_extract,ML00003571_frag_6,ML00003571,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:23.925756
23708,validation_extract,ML00003571_frag_7,ML00003571,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.926104
23709,validation_extract,ML00003571_frag_8,ML00003571,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.926301
23710,validation_extract,ML00003571_frag_9,ML00003571,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.926487
23711,validation_extract,ML00009443_frag_0,ML00009443,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:23.987003
23712,validation_extract,ML00009443_frag_1,ML00009443,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.987217
23713,validation_extract,ML00009443_frag_2,ML00009443,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.987427
23714,validation_extract,ML00009443_frag_3,ML00009443,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.987623
23715,validation_extract,ML00009443_frag_4,ML00009443,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:23.987826
23716,validation_extract,ML00009443_frag_5,ML00009443,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.988019
23717,validation_extract,ML00009443_frag_6,ML00009443,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.988209
23718,validation_extract,ML00009443_frag_7,ML00009443,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.988399
23719,validation_extract,ML00009443_frag_8,ML00009443,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:23.988583
23720,validation_extract,ML00009443_frag_9,ML00009443,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:23.988933
23721,validation_extract,ML00009443_frag_10,ML00009443,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.989128
23722,validation_extract,ML00009443_frag_11,ML00009443,,13,[13*]O[C@@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,*O[C@@H]1C[C@H](OC)[C@@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:23.989455
23723,validation_extract,ML00009443_frag_12,ML00009443,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:23.989647
23724,validation_extract,ML00005644_frag_0,ML00005644,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.051814
23725,validation_extract,ML00005644_frag_1,ML00005644,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.052078
23726,validation_extract,ML00005644_frag_2,ML00005644,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.052337
23727,validation_extract,ML00005644_frag_3,ML00005644,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.052559
23728,validation_extract,ML00005644_frag_4,ML00005644,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.052762
23729,validation_extract,ML00005644_frag_5,ML00005644,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.052957
23730,validation_extract,ML00005644_frag_6,ML00005644,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:24.053169
23731,validation_extract,ML00005644_frag_7,ML00005644,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.053615
23732,validation_extract,ML00005644_frag_8,ML00005644,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.053887
23733,validation_extract,ML00005644_frag_9,ML00005644,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.054133
23734,validation_extract,ML00005644_frag_10,ML00005644,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.054586
23735,validation_extract,ML00008909_frag_0,ML00008909,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.109864
23736,validation_extract,ML00008909_frag_1,ML00008909,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.110079
23737,validation_extract,ML00008909_frag_2,ML00008909,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.110290
23738,validation_extract,ML00008909_frag_3,ML00008909,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.110471
23739,validation_extract,ML00008909_frag_4,ML00008909,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.110657
23740,validation_extract,ML00008909_frag_5,ML00008909,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.110839
23741,validation_extract,ML00008909_frag_6,ML00008909,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:24.111035
23742,validation_extract,ML00008909_frag_7,ML00008909,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.111377
23743,validation_extract,ML00008909_frag_8,ML00008909,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.111565
23744,validation_extract,ML00008909_frag_9,ML00008909,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.111750
23745,validation_extract,ML00009551_frag_0,ML00009551,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.163699
23746,validation_extract,ML00009551_frag_1,ML00009551,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.163917
23747,validation_extract,ML00009551_frag_2,ML00009551,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.164120
23748,validation_extract,ML00009551_frag_3,ML00009551,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.164314
23749,validation_extract,ML00009551_frag_4,ML00009551,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.164504
23750,validation_extract,ML00009551_frag_5,ML00009551,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.164700
23751,validation_extract,ML00009551_frag_6,ML00009551,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.164894
23752,validation_extract,ML00009551_frag_7,ML00009551,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.165085
23753,validation_extract,ML00009551_frag_8,ML00009551,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.165269
23754,validation_extract,ML00009551_frag_9,ML00009551,,11,[11*]O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:24.165617
23755,validation_extract,ML00009551_frag_10,ML00009551,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.165821
23756,validation_extract,ML00009551_frag_11,ML00009551,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:24.166173
23757,validation_extract,ML00009551_frag_12,ML00009551,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.166371
23758,validation_extract,ML00009014_frag_0,ML00009014,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.230544
23759,validation_extract,ML00009014_frag_1,ML00009014,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.230745
23760,validation_extract,ML00009014_frag_2,ML00009014,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.230935
23761,validation_extract,ML00009014_frag_3,ML00009014,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.231125
23762,validation_extract,ML00009014_frag_4,ML00009014,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.231317
23763,validation_extract,ML00009014_frag_5,ML00009014,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.231526
23764,validation_extract,ML00009014_frag_6,ML00009014,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.231966
23765,validation_extract,ML00009014_frag_7,ML00009014,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.232261
23766,validation_extract,ML00009014_frag_8,ML00009014,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:24.232589
23767,validation_extract,ML00009014_frag_9,ML00009014,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.232777
23768,validation_extract,ML00006178_frag_0,ML00006178,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.295287
23769,validation_extract,ML00006178_frag_1,ML00006178,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.295571
23770,validation_extract,ML00006178_frag_2,ML00006178,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.295824
23771,validation_extract,ML00006178_frag_3,ML00006178,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.296065
23772,validation_extract,ML00006178_frag_4,ML00006178,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.296314
23773,validation_extract,ML00006178_frag_5,ML00006178,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.296562
23774,validation_extract,ML00006178_frag_6,ML00006178,,10,[10*]OC(=O)NC/C=C/c1cnc2ccccc2c1,*OC(=O)NC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:24.297048
23775,validation_extract,ML00006178_frag_7,ML00006178,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.297652
23776,validation_extract,ML00006178_frag_8,ML00006178,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.298029
23777,validation_extract,ML00006178_frag_9,ML00006178,,13,[13*]OC(=O)Cc1cccnc1,*OC(=O)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:24.298425
23778,validation_extract,ML00006178_frag_10,ML00006178,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.298682
23779,validation_extract,ML00005949_frag_0,ML00005949,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.365054
23780,validation_extract,ML00005949_frag_1,ML00005949,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.365315
23781,validation_extract,ML00005949_frag_2,ML00005949,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.365541
23782,validation_extract,ML00005949_frag_3,ML00005949,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.365769
23783,validation_extract,ML00005949_frag_4,ML00005949,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.366042
23784,validation_extract,ML00005949_frag_5,ML00005949,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.366261
23785,validation_extract,ML00005949_frag_6,ML00005949,,10,[10*]OC(=O)N(C)N(C)CCc1ccc(-c2cnccn2)cc1,*OC(=O)N(C)N(C)CCc1ccc(-c2cnccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:24.366800
23786,validation_extract,ML00005949_frag_7,ML00005949,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.367287
23787,validation_extract,ML00005949_frag_8,ML00005949,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.367515
23788,validation_extract,ML00005949_frag_9,ML00005949,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.367751
23789,validation_extract,ML00005949_frag_10,ML00005949,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.368124
23790,validation_extract,ML00003583_frag_0,ML00003583,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.449198
23791,validation_extract,ML00003583_frag_1,ML00003583,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.449442
23792,validation_extract,ML00003583_frag_2,ML00003583,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.449772
23793,validation_extract,ML00003583_frag_3,ML00003583,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.450143
23794,validation_extract,ML00003583_frag_4,ML00003583,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.450384
23795,validation_extract,ML00003583_frag_5,ML00003583,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.450607
23796,validation_extract,ML00003583_frag_6,ML00003583,,10,[10*]OC(=O)NCc1ccccc1,*OC(=O)NCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:24.451112
23797,validation_extract,ML00003583_frag_7,ML00003583,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.451483
23798,validation_extract,ML00003583_frag_8,ML00003583,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.451699
23799,validation_extract,ML00003583_frag_9,ML00003583,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.452034
23800,validation_extract,ML00003583_frag_10,ML00003583,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.452260
23801,validation_extract,ML00002269_frag_0,ML00002269,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.516130
23802,validation_extract,ML00002269_frag_1,ML00002269,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.516443
23803,validation_extract,ML00002269_frag_2,ML00002269,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.516685
23804,validation_extract,ML00002269_frag_3,ML00002269,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.517019
23805,validation_extract,ML00002269_frag_4,ML00002269,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.517255
23806,validation_extract,ML00002269_frag_5,ML00002269,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:24.517511
23807,validation_extract,ML00002269_frag_6,ML00002269,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.517894
23808,validation_extract,ML00002269_frag_7,ML00002269,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.518116
23809,validation_extract,ML00002269_frag_8,ML00002269,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.518327
23810,validation_extract,ML00002269_frag_9,ML00002269,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.518523
23811,validation_extract,ML00005872_frag_0,ML00005872,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.579215
23812,validation_extract,ML00005872_frag_1,ML00005872,,4,[4*]C=C,*C=C,True,1,True,SINGLE,2026-03-19 06:57:24.579515
23813,validation_extract,ML00005872_frag_2,ML00005872,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.579896
23814,validation_extract,ML00005872_frag_3,ML00005872,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.580160
23815,validation_extract,ML00005872_frag_4,ML00005872,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.580395
23816,validation_extract,ML00005872_frag_5,ML00005872,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.580624
23817,validation_extract,ML00005872_frag_6,ML00005872,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:24.580864
23818,validation_extract,ML00005872_frag_7,ML00005872,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.581276
23819,validation_extract,ML00005872_frag_8,ML00005872,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.581513
23820,validation_extract,ML00005872_frag_9,ML00005872,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.581734
23821,validation_extract,ML00005872_frag_10,ML00005872,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.581948
23822,validation_extract,ML00009739_frag_0,ML00009739,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.647012
23823,validation_extract,ML00009739_frag_1,ML00009739,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.647259
23824,validation_extract,ML00009739_frag_2,ML00009739,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.647684
23825,validation_extract,ML00009739_frag_3,ML00009739,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.648042
23826,validation_extract,ML00009739_frag_4,ML00009739,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.648262
23827,validation_extract,ML00009739_frag_5,ML00009739,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.648452
23828,validation_extract,ML00009739_frag_6,ML00009739,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.648634
23829,validation_extract,ML00009739_frag_7,ML00009739,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.649117
23830,validation_extract,ML00009739_frag_8,ML00009739,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.649326
23831,validation_extract,ML00009739_frag_9,ML00009739,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:24.649667
23832,validation_extract,ML00009739_frag_10,ML00009739,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.649958
23833,validation_extract,ML00010817_frag_0,ML00010817,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.712229
23834,validation_extract,ML00010817_frag_1,ML00010817,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.712443
23835,validation_extract,ML00008674_frag_0,ML00008674,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.741276
23836,validation_extract,ML00008674_frag_1,ML00008674,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.741452
23837,validation_extract,ML00006036_frag_0,ML00006036,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.772637
23838,validation_extract,ML00006036_frag_1,ML00006036,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.773147
23839,validation_extract,ML00006036_frag_2,ML00006036,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.773409
23840,validation_extract,ML00006036_frag_3,ML00006036,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.773655
23841,validation_extract,ML00006036_frag_4,ML00006036,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.774003
23842,validation_extract,ML00006036_frag_5,ML00006036,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:24.774391
23843,validation_extract,ML00006036_frag_6,ML00006036,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.774630
23844,validation_extract,ML00006036_frag_7,ML00006036,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.775005
23845,validation_extract,ML00006036_frag_8,ML00006036,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.775255
23846,validation_extract,ML00006036_frag_9,ML00006036,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.775633
23847,validation_extract,ML00006036_frag_10,ML00006036,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.775944
23848,validation_extract,ML00006036_frag_11,ML00006036,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:24.776340
23849,validation_extract,ML00006036_frag_12,ML00006036,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.776555
23850,validation_extract,ML00006476_frag_0,ML00006476,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.849153
23851,validation_extract,ML00006476_frag_1,ML00006476,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.849438
23852,validation_extract,ML00006476_frag_2,ML00006476,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.849684
23853,validation_extract,ML00006476_frag_3,ML00006476,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.850013
23854,validation_extract,ML00006476_frag_4,ML00006476,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.850237
23855,validation_extract,ML00006476_frag_5,ML00006476,,7,[7*]=NOCCC1CCCCC1,*=NOCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:24.850606
23856,validation_extract,ML00006476_frag_6,ML00006476,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.850978
23857,validation_extract,ML00006476_frag_7,ML00006476,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.851229
23858,validation_extract,ML00006476_frag_8,ML00006476,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.851447
23859,validation_extract,ML00006476_frag_9,ML00006476,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.851963
23860,validation_extract,ML00006476_frag_10,ML00006476,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.852197
23861,validation_extract,ML00006476_frag_11,ML00006476,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:24.852609
23862,validation_extract,ML00006476_frag_12,ML00006476,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.852965
23863,validation_extract,ML00000637_frag_0,ML00000637,CHEMBL1651522,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.919677
23864,validation_extract,ML00000637_frag_1,ML00000637,CHEMBL1651522,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.919864
23865,validation_extract,ML00000637_frag_2,ML00000637,CHEMBL1651522,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:24.920029
23866,validation_extract,ML00003483_frag_0,ML00003483,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:24.949124
23867,validation_extract,ML00003483_frag_1,ML00003483,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.949370
23868,validation_extract,ML00003483_frag_2,ML00003483,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.949605
23869,validation_extract,ML00003483_frag_3,ML00003483,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.949809
23870,validation_extract,ML00003483_frag_4,ML00003483,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.950009
23871,validation_extract,ML00003483_frag_5,ML00003483,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.950204
23872,validation_extract,ML00003483_frag_6,ML00003483,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:24.950413
23873,validation_extract,ML00003483_frag_7,ML00003483,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:24.950780
23874,validation_extract,ML00003483_frag_8,ML00003483,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.950986
23875,validation_extract,ML00003483_frag_9,ML00003483,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:24.951188
23876,validation_extract,ML00003483_frag_10,ML00003483,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:24.951383
23877,validation_extract,ML00002367_frag_0,ML00002367,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.006280
23878,validation_extract,ML00002367_frag_1,ML00002367,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.006507
23879,validation_extract,ML00002367_frag_2,ML00002367,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.006721
23880,validation_extract,ML00002367_frag_3,ML00002367,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.006966
23881,validation_extract,ML00002367_frag_4,ML00002367,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:25.007215
23882,validation_extract,ML00002367_frag_5,ML00002367,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.007420
23883,validation_extract,ML00002367_frag_6,ML00002367,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.007623
23884,validation_extract,ML00002367_frag_7,ML00002367,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.008015
23885,validation_extract,ML00002367_frag_8,ML00002367,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.008223
23886,validation_extract,ML00002367_frag_9,ML00002367,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.008427
23887,validation_extract,ML00002367_frag_10,ML00002367,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.008627
23888,validation_extract,ML00003120_frag_0,ML00003120,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.071058
23889,validation_extract,ML00003120_frag_1,ML00003120,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.071330
23890,validation_extract,ML00003120_frag_2,ML00003120,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.071588
23891,validation_extract,ML00003120_frag_3,ML00003120,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.071800
23892,validation_extract,ML00003120_frag_4,ML00003120,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.072011
23893,validation_extract,ML00003120_frag_5,ML00003120,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.072221
23894,validation_extract,ML00003120_frag_6,ML00003120,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.072427
23895,validation_extract,ML00003120_frag_7,ML00003120,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.072800
23896,validation_extract,ML00003120_frag_8,ML00003120,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.073015
23897,validation_extract,ML00003120_frag_9,ML00003120,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.073221
23898,validation_extract,ML00003120_frag_10,ML00003120,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.073425
23899,validation_extract,ML00004820_frag_0,ML00004820,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.129927
23900,validation_extract,ML00004820_frag_1,ML00004820,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.130201
23901,validation_extract,ML00004820_frag_2,ML00004820,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.130454
23902,validation_extract,ML00004820_frag_3,ML00004820,,7,[7*]=NOCC#Cc1cncc(NC(=O)Cc2ccccn2)c1,*=NOCC#Cc1cncc(NC(=O)Cc2ccccn2)c1,True,1,True,DOUBLE,2026-03-19 06:57:25.130961
23903,validation_extract,ML00004820_frag_4,ML00004820,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.131211
23904,validation_extract,ML00004820_frag_5,ML00004820,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.131450
23905,validation_extract,ML00004820_frag_6,ML00004820,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:25.131700
23906,validation_extract,ML00004820_frag_7,ML00004820,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.132091
23907,validation_extract,ML00004820_frag_8,ML00004820,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.132335
23908,validation_extract,ML00004820_frag_9,ML00004820,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:25.132685
23909,validation_extract,ML00004820_frag_10,ML00004820,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.132924
23910,validation_extract,ML00006388_frag_0,ML00006388,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.205047
23911,validation_extract,ML00006388_frag_1,ML00006388,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.205278
23912,validation_extract,ML00006388_frag_2,ML00006388,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.205492
23913,validation_extract,ML00006388_frag_3,ML00006388,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.205702
23914,validation_extract,ML00006388_frag_4,ML00006388,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.205908
23915,validation_extract,ML00006388_frag_5,ML00006388,,7,[7*]=NOCCCc1ccccc1,*=NOCCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:25.206261
23916,validation_extract,ML00006388_frag_6,ML00006388,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.206475
23917,validation_extract,ML00006388_frag_7,ML00006388,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.206682
23918,validation_extract,ML00006388_frag_8,ML00006388,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.206883
23919,validation_extract,ML00006388_frag_9,ML00006388,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.207242
23920,validation_extract,ML00006388_frag_10,ML00006388,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.207451
23921,validation_extract,ML00006388_frag_11,ML00006388,,13,[13*]OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:25.207798
23922,validation_extract,ML00006388_frag_12,ML00006388,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.208006
23923,validation_extract,ML00003524_frag_0,ML00003524,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.271147
23924,validation_extract,ML00003524_frag_1,ML00003524,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.271366
23925,validation_extract,ML00003524_frag_2,ML00003524,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.271569
23926,validation_extract,ML00003524_frag_3,ML00003524,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.271765
23927,validation_extract,ML00003524_frag_4,ML00003524,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.271959
23928,validation_extract,ML00003524_frag_5,ML00003524,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.272151
23929,validation_extract,ML00003524_frag_6,ML00003524,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.272342
23930,validation_extract,ML00003524_frag_7,ML00003524,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.272530
23931,validation_extract,ML00003524_frag_8,ML00003524,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.272719
23932,validation_extract,ML00003524_frag_9,ML00003524,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C(C)=O)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C(C)=O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.273092
23933,validation_extract,ML00003524_frag_10,ML00003524,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.273291
23934,validation_extract,ML00003524_frag_11,ML00003524,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:25.273627
23935,validation_extract,ML00003524_frag_12,ML00003524,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.273824
23936,validation_extract,ML00001237_frag_0,ML00001237,CHEMBL1778049,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.359026
23937,validation_extract,ML00001237_frag_1,ML00001237,CHEMBL1778049,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.359239
23938,validation_extract,ML00001237_frag_2,ML00001237,CHEMBL1778049,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.359440
23939,validation_extract,ML00001237_frag_3,ML00001237,CHEMBL1778049,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.359633
23940,validation_extract,ML00001237_frag_4,ML00001237,CHEMBL1778049,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.359825
23941,validation_extract,ML00001237_frag_5,ML00001237,CHEMBL1778049,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.360013
23942,validation_extract,ML00001237_frag_6,ML00001237,CHEMBL1778049,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.360205
23943,validation_extract,ML00001237_frag_7,ML00001237,CHEMBL1778049,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.360398
23944,validation_extract,ML00001237_frag_8,ML00001237,CHEMBL1778049,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.360586
23945,validation_extract,ML00001237_frag_9,ML00001237,CHEMBL1778049,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.360963
23946,validation_extract,ML00001237_frag_10,ML00001237,CHEMBL1778049,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.361160
23947,validation_extract,ML00001237_frag_11,ML00001237,CHEMBL1778049,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:25.361483
23948,validation_extract,ML00001237_frag_12,ML00001237,CHEMBL1778049,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.361680
23949,validation_extract,ML00001846_frag_0,ML00001846,CHEMBL3922219,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.421677
23950,validation_extract,ML00001846_frag_1,ML00001846,CHEMBL3922219,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.421854
23951,validation_extract,ML00001846_frag_2,ML00001846,CHEMBL3922219,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.422017
23952,validation_extract,ML00001846_frag_3,ML00001846,CHEMBL3922219,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.422175
23953,validation_extract,ML00001846_frag_4,ML00001846,CHEMBL3922219,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.422331
23954,validation_extract,ML00010086_frag_0,ML00010086,,3,[3*]C[C@H](O)CC/C(C)=C/Cc1ccccc1,*C[C@H](O)CC/C(C)=C/Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:25.454749
23955,validation_extract,ML00010086_frag_1,ML00010086,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.454939
23956,validation_extract,ML00010086_frag_2,ML00010086,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.455115
23957,validation_extract,ML00010086_frag_3,ML00010086,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:25.455323
23958,validation_extract,ML00003135_frag_0,ML00003135,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.488538
23959,validation_extract,ML00003135_frag_1,ML00003135,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.488769
23960,validation_extract,ML00003135_frag_2,ML00003135,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.488988
23961,validation_extract,ML00003135_frag_3,ML00003135,,7,[7*]=NOC,*=NOC,True,1,True,DOUBLE,2026-03-19 06:57:25.489220
23962,validation_extract,ML00003135_frag_4,ML00003135,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.489421
23963,validation_extract,ML00003135_frag_5,ML00003135,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.489622
23964,validation_extract,ML00003135_frag_6,ML00003135,,10,[10*]OCC#Cc1cnc2ccccc2c1,*OCC#Cc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:25.489997
23965,validation_extract,ML00003135_frag_7,ML00003135,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.490355
23966,validation_extract,ML00003135_frag_8,ML00003135,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.490559
23967,validation_extract,ML00003135_frag_9,ML00003135,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.490758
23968,validation_extract,ML00003135_frag_10,ML00003135,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.490954
23969,validation_extract,ML00001857_frag_0,ML00001857,CHEMBL1095513,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.543984
23970,validation_extract,ML00001857_frag_1,ML00001857,CHEMBL1095513,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.544154
23971,validation_extract,ML00001857_frag_2,ML00001857,CHEMBL1095513,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.544313
23972,validation_extract,ML00001857_frag_3,ML00001857,CHEMBL1095513,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.544467
23973,validation_extract,ML00001857_frag_4,ML00001857,CHEMBL1095513,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.544617
23974,validation_extract,ML00010252_frag_0,ML00010252,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.584777
23975,validation_extract,ML00010252_frag_1,ML00010252,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.584975
23976,validation_extract,ML00003501_frag_0,ML00003501,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.611369
23977,validation_extract,ML00003501_frag_1,ML00003501,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.611582
23978,validation_extract,ML00003501_frag_2,ML00003501,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.611781
23979,validation_extract,ML00003501_frag_3,ML00003501,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.611971
23980,validation_extract,ML00003501_frag_4,ML00003501,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.612160
23981,validation_extract,ML00003501_frag_5,ML00003501,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.612349
23982,validation_extract,ML00003501_frag_6,ML00003501,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.612537
23983,validation_extract,ML00003501_frag_7,ML00003501,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.612727
23984,validation_extract,ML00003501_frag_8,ML00003501,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:25.612925
23985,validation_extract,ML00003501_frag_9,ML00003501,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.613275
23986,validation_extract,ML00003501_frag_10,ML00003501,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.613470
23987,validation_extract,ML00003501_frag_11,ML00003501,,13,[13*]OC(=O)Cc1ccc(OC)cc1,*OC(=O)Cc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:57:25.613798
23988,validation_extract,ML00003501_frag_12,ML00003501,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.613992
23989,validation_extract,ML00009440_frag_0,ML00009440,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.674822
23990,validation_extract,ML00009440_frag_1,ML00009440,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.675030
23991,validation_extract,ML00009440_frag_2,ML00009440,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.675221
23992,validation_extract,ML00009440_frag_3,ML00009440,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.675408
23993,validation_extract,ML00009440_frag_4,ML00009440,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.675595
23994,validation_extract,ML00009440_frag_5,ML00009440,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.675780
23995,validation_extract,ML00009440_frag_6,ML00009440,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.675963
23996,validation_extract,ML00009440_frag_7,ML00009440,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.676146
23997,validation_extract,ML00009440_frag_8,ML00009440,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.676328
23998,validation_extract,ML00009440_frag_9,ML00009440,,11,[11*]OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.676673
23999,validation_extract,ML00009440_frag_10,ML00009440,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.676867
24000,validation_extract,ML00009440_frag_11,ML00009440,,13,[13*]OC1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,*OC1C[C@@](C)(O)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:25.677193
24001,validation_extract,ML00009440_frag_12,ML00009440,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.677383
24002,validation_extract,ML00004823_frag_0,ML00004823,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.746807
24003,validation_extract,ML00004823_frag_1,ML00004823,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.747096
24004,validation_extract,ML00004823_frag_2,ML00004823,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.747419
24005,validation_extract,ML00004823_frag_3,ML00004823,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.747778
24006,validation_extract,ML00004823_frag_4,ML00004823,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.748036
24007,validation_extract,ML00004823_frag_5,ML00004823,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:25.748430
24008,validation_extract,ML00004823_frag_6,ML00004823,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.748682
24009,validation_extract,ML00004823_frag_7,ML00004823,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.749052
24010,validation_extract,ML00004823_frag_8,ML00004823,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.749313
24011,validation_extract,ML00004823_frag_9,ML00004823,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.749721
24012,validation_extract,ML00004823_frag_10,ML00004823,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.750080
24013,validation_extract,ML00004823_frag_11,ML00004823,,13,[13*]OC1C[C@@](C)(OC)[C@@H](OC(=O)c2ccccc2)[C@H](C)O1,*OC1C[C@@](C)(OC)[C@@H](OC(=O)c2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:25.750597
24014,validation_extract,ML00004823_frag_12,ML00004823,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.750956
24015,validation_extract,ML00003292_frag_0,ML00003292,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.830091
24016,validation_extract,ML00003292_frag_1,ML00003292,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.830353
24017,validation_extract,ML00003292_frag_2,ML00003292,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.830583
24018,validation_extract,ML00003292_frag_3,ML00003292,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.830797
24019,validation_extract,ML00003292_frag_4,ML00003292,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.831012
24020,validation_extract,ML00003292_frag_5,ML00003292,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.831247
24021,validation_extract,ML00003292_frag_6,ML00003292,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.831626
24022,validation_extract,ML00003292_frag_7,ML00003292,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.831836
24023,validation_extract,ML00003292_frag_8,ML00003292,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.832070
24024,validation_extract,ML00005528_frag_0,ML00005528,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.882513
24025,validation_extract,ML00005528_frag_1,ML00005528,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.882737
24026,validation_extract,ML00005528_frag_2,ML00005528,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.882948
24027,validation_extract,ML00005528_frag_3,ML00005528,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.883148
24028,validation_extract,ML00005528_frag_4,ML00005528,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.883345
24029,validation_extract,ML00005528_frag_5,ML00005528,,7,[7*]=NOC1CCCN(CCCCCCCCCC)C1,*=NOC1CCCN(CCCCCCCCCC)C1,True,1,True,DOUBLE,2026-03-19 06:57:25.883733
24030,validation_extract,ML00005528_frag_6,ML00005528,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.883937
24031,validation_extract,ML00005528_frag_7,ML00005528,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.884133
24032,validation_extract,ML00005528_frag_8,ML00005528,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:25.884340
24033,validation_extract,ML00005528_frag_9,ML00005528,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.884697
24034,validation_extract,ML00005528_frag_10,ML00005528,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.884898
24035,validation_extract,ML00005528_frag_11,ML00005528,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.885095
24036,validation_extract,ML00005528_frag_12,ML00005528,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.885289
24037,validation_extract,ML00006419_frag_0,ML00006419,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:25.956455
24038,validation_extract,ML00006419_frag_1,ML00006419,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.956696
24039,validation_extract,ML00006419_frag_2,ML00006419,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.956916
24040,validation_extract,ML00006419_frag_3,ML00006419,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:25.957131
24041,validation_extract,ML00006419_frag_4,ML00006419,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.957346
24042,validation_extract,ML00006419_frag_5,ML00006419,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:25.957561
24043,validation_extract,ML00006419_frag_6,ML00006419,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.957772
24044,validation_extract,ML00006419_frag_7,ML00006419,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.957983
24045,validation_extract,ML00006419_frag_8,ML00006419,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:25.958208
24046,validation_extract,ML00006419_frag_9,ML00006419,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:25.958590
24047,validation_extract,ML00006419_frag_10,ML00006419,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.958810
24048,validation_extract,ML00006419_frag_11,ML00006419,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC(C)C)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:25.959286
24049,validation_extract,ML00006419_frag_12,ML00006419,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:25.959521
24050,validation_extract,ML00009554_frag_0,ML00009554,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.024509
24051,validation_extract,ML00009554_frag_1,ML00009554,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.024727
24052,validation_extract,ML00009554_frag_2,ML00009554,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.024928
24053,validation_extract,ML00009554_frag_3,ML00009554,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.025125
24054,validation_extract,ML00009554_frag_4,ML00009554,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.025316
24055,validation_extract,ML00009554_frag_5,ML00009554,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.025510
24056,validation_extract,ML00009554_frag_6,ML00009554,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.025699
24057,validation_extract,ML00009554_frag_7,ML00009554,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.025887
24058,validation_extract,ML00009554_frag_8,ML00009554,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.026074
24059,validation_extract,ML00009554_frag_9,ML00009554,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.026439
24060,validation_extract,ML00009554_frag_10,ML00009554,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.026634
24061,validation_extract,ML00009554_frag_11,ML00009554,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:26.026981
24062,validation_extract,ML00009554_frag_12,ML00009554,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.027179
24063,validation_extract,ML00008368_frag_0,ML00008368,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.109069
24064,validation_extract,ML00008368_frag_1,ML00008368,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.109240
24065,validation_extract,ML00002200_frag_0,ML00002200,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.136614
24066,validation_extract,ML00002200_frag_1,ML00002200,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.136849
24067,validation_extract,ML00002200_frag_2,ML00002200,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.137069
24068,validation_extract,ML00002200_frag_3,ML00002200,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.137271
24069,validation_extract,ML00002200_frag_4,ML00002200,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.137471
24070,validation_extract,ML00002200_frag_5,ML00002200,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.137667
24071,validation_extract,ML00002200_frag_6,ML00002200,,10,[10*]OC/C=C/c1ccnc2ccccc12,*OC/C=C/c1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:57:26.138065
24072,validation_extract,ML00002200_frag_7,ML00002200,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.138418
24073,validation_extract,ML00002200_frag_8,ML00002200,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.138621
24074,validation_extract,ML00002200_frag_9,ML00002200,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.138816
24075,validation_extract,ML00002200_frag_10,ML00002200,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.139008
24076,validation_extract,ML00002959_frag_0,ML00002959,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.201166
24077,validation_extract,ML00002959_frag_1,ML00002959,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.201407
24078,validation_extract,ML00002959_frag_2,ML00002959,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.201624
24079,validation_extract,ML00002959_frag_3,ML00002959,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.201831
24080,validation_extract,ML00002959_frag_4,ML00002959,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.202030
24081,validation_extract,ML00002959_frag_5,ML00002959,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.202228
24082,validation_extract,ML00002959_frag_6,ML00002959,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.202424
24083,validation_extract,ML00002959_frag_7,ML00002959,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.202622
24084,validation_extract,ML00002959_frag_8,ML00002959,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.202815
24085,validation_extract,ML00002959_frag_9,ML00002959,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCCC(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C(=O)CNCCC(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.203264
24086,validation_extract,ML00002959_frag_10,ML00002959,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.203476
24087,validation_extract,ML00002959_frag_11,ML00002959,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:26.203847
24088,validation_extract,ML00002959_frag_12,ML00002959,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.204059
24089,validation_extract,ML00001223_frag_0,ML00001223,CHEMBL1256558,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.284481
24090,validation_extract,ML00001223_frag_1,ML00001223,CHEMBL1256558,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.284718
24091,validation_extract,ML00001223_frag_2,ML00001223,CHEMBL1256558,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.284926
24092,validation_extract,ML00001223_frag_3,ML00001223,CHEMBL1256558,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.285124
24093,validation_extract,ML00001223_frag_4,ML00001223,CHEMBL1256558,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.285321
24094,validation_extract,ML00001223_frag_5,ML00001223,CHEMBL1256558,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.285518
24095,validation_extract,ML00001223_frag_6,ML00001223,CHEMBL1256558,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.285715
24096,validation_extract,ML00001223_frag_7,ML00001223,CHEMBL1256558,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.285905
24097,validation_extract,ML00001223_frag_8,ML00001223,CHEMBL1256558,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.286324
24098,validation_extract,ML00001223_frag_9,ML00001223,CHEMBL1256558,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.286526
24099,validation_extract,ML00001223_frag_10,ML00001223,CHEMBL1256558,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:26.286869
24100,validation_extract,ML00001223_frag_11,ML00001223,CHEMBL1256558,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.287174
24101,validation_extract,ML00007571_frag_0,ML00007571,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.353480
24102,validation_extract,ML00007571_frag_1,ML00007571,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.353704
24103,validation_extract,ML00007808_frag_0,ML00007808,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.390570
24104,validation_extract,ML00007808_frag_1,ML00007808,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.390920
24105,validation_extract,ML00006122_frag_0,ML00006122,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.423511
24106,validation_extract,ML00006122_frag_1,ML00006122,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.423803
24107,validation_extract,ML00006122_frag_2,ML00006122,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.424064
24108,validation_extract,ML00006122_frag_3,ML00006122,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.424301
24109,validation_extract,ML00006122_frag_4,ML00006122,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.424531
24110,validation_extract,ML00006122_frag_5,ML00006122,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.424756
24111,validation_extract,ML00006122_frag_6,ML00006122,,10,[10*]OC(=O)NC/C=C/c1cnc2ccccc2c1,*OC(=O)NC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:26.425241
24112,validation_extract,ML00006122_frag_7,ML00006122,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.425642
24113,validation_extract,ML00006122_frag_8,ML00006122,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.425880
24114,validation_extract,ML00006122_frag_9,ML00006122,,13,[13*]OC(=O)N(CC)CC,*OC(=O)N(CC)CC,True,1,True,SINGLE,2026-03-19 06:57:26.426184
24115,validation_extract,ML00006122_frag_10,ML00006122,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.426412
24116,validation_extract,ML00007939_frag_0,ML00007939,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.492346
24117,validation_extract,ML00007939_frag_1,ML00007939,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.492529
24118,validation_extract,ML00001898_frag_0,ML00001898,CHEMBL3895505,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.518431
24119,validation_extract,ML00001898_frag_1,ML00001898,CHEMBL3895505,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.518615
24120,validation_extract,ML00001898_frag_2,ML00001898,CHEMBL3895505,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.518784
24121,validation_extract,ML00001898_frag_3,ML00001898,CHEMBL3895505,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.518941
24122,validation_extract,ML00001898_frag_4,ML00001898,CHEMBL3895505,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.519098
24123,validation_extract,ML00005908_frag_0,ML00005908,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.556270
24124,validation_extract,ML00005908_frag_1,ML00005908,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.556526
24125,validation_extract,ML00005908_frag_2,ML00005908,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.556834
24126,validation_extract,ML00005908_frag_3,ML00005908,,7,[7*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:26.557384
24127,validation_extract,ML00005908_frag_4,ML00005908,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.557641
24128,validation_extract,ML00005908_frag_5,ML00005908,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.557875
24129,validation_extract,ML00005908_frag_6,ML00005908,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:26.558108
24130,validation_extract,ML00005908_frag_7,ML00005908,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC=C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.558513
24131,validation_extract,ML00005908_frag_8,ML00005908,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.558734
24132,validation_extract,ML00005908_frag_9,ML00005908,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.558952
24133,validation_extract,ML00005908_frag_10,ML00005908,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.559165
24134,validation_extract,ML00001845_frag_0,ML00001845,CHEMBL1097653,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.617078
24135,validation_extract,ML00001845_frag_1,ML00001845,CHEMBL1097653,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.617258
24136,validation_extract,ML00001845_frag_2,ML00001845,CHEMBL1097653,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.617426
24137,validation_extract,ML00001845_frag_3,ML00001845,CHEMBL1097653,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.617580
24138,validation_extract,ML00001845_frag_4,ML00001845,CHEMBL1097653,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.617731
24139,validation_extract,ML00009119_frag_0,ML00009119,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.654918
24140,validation_extract,ML00009119_frag_1,ML00009119,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.655163
24141,validation_extract,ML00009119_frag_2,ML00009119,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.655368
24142,validation_extract,ML00009119_frag_3,ML00009119,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.655565
24143,validation_extract,ML00009119_frag_4,ML00009119,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.655750
24144,validation_extract,ML00009119_frag_5,ML00009119,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.655938
24145,validation_extract,ML00009119_frag_6,ML00009119,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.656119
24146,validation_extract,ML00009119_frag_7,ML00009119,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.656298
24147,validation_extract,ML00009119_frag_8,ML00009119,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:26.656495
24148,validation_extract,ML00009119_frag_9,ML00009119,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.656979
24149,validation_extract,ML00009119_frag_10,ML00009119,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.657212
24150,validation_extract,ML00009119_frag_11,ML00009119,,13,[13*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:57:26.657478
24151,validation_extract,ML00009119_frag_12,ML00009119,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.657673
24152,validation_extract,ML00005240_frag_0,ML00005240,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.725196
24153,validation_extract,ML00005240_frag_1,ML00005240,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.725495
24154,validation_extract,ML00005240_frag_2,ML00005240,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.725772
24155,validation_extract,ML00005240_frag_3,ML00005240,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.726040
24156,validation_extract,ML00005240_frag_4,ML00005240,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.726294
24157,validation_extract,ML00005240_frag_5,ML00005240,,7,[7*]=NOCC,*=NOCC,True,1,True,DOUBLE,2026-03-19 06:57:26.726598
24158,validation_extract,ML00005240_frag_6,ML00005240,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.726856
24159,validation_extract,ML00005240_frag_7,ML00005240,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.727115
24160,validation_extract,ML00005240_frag_8,ML00005240,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.727367
24161,validation_extract,ML00005240_frag_9,ML00005240,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.727805
24162,validation_extract,ML00005240_frag_10,ML00005240,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.728073
24163,validation_extract,ML00005240_frag_11,ML00005240,,13,[13*]O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,*O[C@@H]1O[C@@H](C)C[C@](C)(OC)[C@H]1OC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC,True,1,True,SINGLE,2026-03-19 06:57:26.728821
24164,validation_extract,ML00005240_frag_12,ML00005240,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.729100
24165,validation_extract,ML00003855_frag_0,ML00003855,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.794011
24166,validation_extract,ML00003855_frag_1,ML00003855,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.794234
24167,validation_extract,ML00003855_frag_2,ML00003855,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.794448
24168,validation_extract,ML00003855_frag_3,ML00003855,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.794647
24169,validation_extract,ML00003855_frag_4,ML00003855,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.794852
24170,validation_extract,ML00003855_frag_5,ML00003855,,7,[7*]NCCC,*NCCC,True,1,True,SINGLE,2026-03-19 06:57:26.795082
24171,validation_extract,ML00003855_frag_6,ML00003855,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.795282
24172,validation_extract,ML00003855_frag_7,ML00003855,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.795487
24173,validation_extract,ML00003855_frag_8,ML00003855,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.795677
24174,validation_extract,ML00003855_frag_9,ML00003855,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.796033
24175,validation_extract,ML00003855_frag_10,ML00003855,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.796233
24176,validation_extract,ML00003855_frag_11,ML00003855,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:26.796574
24177,validation_extract,ML00003855_frag_12,ML00003855,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.796775
24178,validation_extract,ML00004839_frag_0,ML00004839,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.859749
24179,validation_extract,ML00004839_frag_1,ML00004839,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.860022
24180,validation_extract,ML00004839_frag_2,ML00004839,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.860278
24181,validation_extract,ML00004839_frag_3,ML00004839,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.860520
24182,validation_extract,ML00004839_frag_4,ML00004839,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.860759
24183,validation_extract,ML00004839_frag_5,ML00004839,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.860996
24184,validation_extract,ML00004839_frag_6,ML00004839,,10,[10*]OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,*OC(=O)NC/C=C/c1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:26.861489
24185,validation_extract,ML00004839_frag_7,ML00004839,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.861890
24186,validation_extract,ML00004839_frag_8,ML00004839,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.862135
24187,validation_extract,ML00004839_frag_9,ML00004839,,13,[13*]OC(=O)N(CC)Cc1cccnc1,*OC(=O)N(CC)Cc1cccnc1,True,1,True,SINGLE,2026-03-19 06:57:26.862508
24188,validation_extract,ML00004839_frag_10,ML00004839,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.862750
24189,validation_extract,ML00009445_frag_0,ML00009445,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:26.918882
24190,validation_extract,ML00009445_frag_1,ML00009445,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.919102
24191,validation_extract,ML00009445_frag_2,ML00009445,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.919295
24192,validation_extract,ML00009445_frag_3,ML00009445,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.919482
24193,validation_extract,ML00009445_frag_4,ML00009445,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.919668
24194,validation_extract,ML00009445_frag_5,ML00009445,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.919852
24195,validation_extract,ML00009445_frag_6,ML00009445,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.920036
24196,validation_extract,ML00009445_frag_7,ML00009445,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.920219
24197,validation_extract,ML00009445_frag_8,ML00009445,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:26.920396
24198,validation_extract,ML00009445_frag_9,ML00009445,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:26.920730
24199,validation_extract,ML00009445_frag_10,ML00009445,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.920918
24200,validation_extract,ML00009445_frag_11,ML00009445,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:26.921249
24201,validation_extract,ML00009445_frag_12,ML00009445,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.921439
24202,validation_extract,ML00006855_frag_0,ML00006855,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:26.980569
24203,validation_extract,ML00006855_frag_1,ML00006855,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:26.980744
24204,validation_extract,ML00003816_frag_0,ML00003816,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.007855
24205,validation_extract,ML00003816_frag_1,ML00003816,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.008075
24206,validation_extract,ML00003816_frag_2,ML00003816,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.008268
24207,validation_extract,ML00003816_frag_3,ML00003816,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.008455
24208,validation_extract,ML00003816_frag_4,ML00003816,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.008643
24209,validation_extract,ML00003816_frag_5,ML00003816,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.008850
24210,validation_extract,ML00003816_frag_6,ML00003816,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.009053
24211,validation_extract,ML00003816_frag_7,ML00003816,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.009237
24212,validation_extract,ML00003816_frag_8,ML00003816,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.009434
24213,validation_extract,ML00003816_frag_9,ML00003816,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OCC,True,1,True,SINGLE,2026-03-19 06:57:27.009845
24214,validation_extract,ML00003816_frag_10,ML00003816,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.010059
24215,validation_extract,ML00003816_frag_11,ML00003816,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:27.010418
24216,validation_extract,ML00003816_frag_12,ML00003816,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.010623
24217,validation_extract,ML00004407_frag_0,ML00004407,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.073603
24218,validation_extract,ML00004407_frag_1,ML00004407,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.073875
24219,validation_extract,ML00004407_frag_2,ML00004407,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.074126
24220,validation_extract,ML00004407_frag_3,ML00004407,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.074375
24221,validation_extract,ML00004407_frag_4,ML00004407,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.074620
24222,validation_extract,ML00004407_frag_5,ML00004407,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.074866
24223,validation_extract,ML00004407_frag_6,ML00004407,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.075110
24224,validation_extract,ML00004407_frag_7,ML00004407,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.075351
24225,validation_extract,ML00004407_frag_8,ML00004407,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.075589
24226,validation_extract,ML00004407_frag_9,ML00004407,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.075992
24227,validation_extract,ML00004407_frag_10,ML00004407,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.076239
24228,validation_extract,ML00004407_frag_11,ML00004407,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:27.076944
24229,validation_extract,ML00004407_frag_12,ML00004407,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.077201
24230,validation_extract,ML00000285_frag_0,ML00000285,CHEMBL315521,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.142411
24231,validation_extract,ML00000285_frag_1,ML00000285,CHEMBL315521,11,[11*]=NOCC(=O)Nc1ccc(OC)cc1,*=NOCC(=O)Nc1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:57:27.142781
24232,validation_extract,ML00002188_frag_0,ML00002188,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.181967
24233,validation_extract,ML00002188_frag_1,ML00002188,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.182235
24234,validation_extract,ML00002188_frag_2,ML00002188,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.182490
24235,validation_extract,ML00002188_frag_3,ML00002188,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.182700
24236,validation_extract,ML00002188_frag_4,ML00002188,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.182908
24237,validation_extract,ML00002188_frag_5,ML00002188,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.183110
24238,validation_extract,ML00002188_frag_6,ML00002188,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.183309
24239,validation_extract,ML00002188_frag_7,ML00002188,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.183666
24240,validation_extract,ML00002188_frag_8,ML00002188,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.183884
24241,validation_extract,ML00002188_frag_9,ML00002188,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.184084
24242,validation_extract,ML00002188_frag_10,ML00002188,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.184287
24243,validation_extract,ML00001826_frag_0,ML00001826,CHEMBL3909858,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.236983
24244,validation_extract,ML00001826_frag_1,ML00001826,CHEMBL3909858,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.237146
24245,validation_extract,ML00001826_frag_2,ML00001826,CHEMBL3909858,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.237292
24246,validation_extract,ML00007734_frag_0,ML00007734,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.265255
24247,validation_extract,ML00007734_frag_1,ML00007734,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.265441
24248,validation_extract,ML00002891_frag_0,ML00002891,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.291853
24249,validation_extract,ML00002891_frag_1,ML00002891,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.292093
24250,validation_extract,ML00002891_frag_2,ML00002891,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.292320
24251,validation_extract,ML00002891_frag_3,ML00002891,,7,[7*]=NOCc1ccccc1Cl,*=NOCc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:27.292672
24252,validation_extract,ML00002891_frag_4,ML00002891,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.292886
24253,validation_extract,ML00002891_frag_5,ML00002891,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.293097
24254,validation_extract,ML00002891_frag_6,ML00002891,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:27.293320
24255,validation_extract,ML00002891_frag_7,ML00002891,,11,[11*]O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,*O[C@@H]1OCC[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.293668
24256,validation_extract,ML00002891_frag_8,ML00002891,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.293878
24257,validation_extract,ML00002891_frag_9,ML00002891,,13,[13*]OCC#Cc1cncnc1,*OCC#Cc1cncnc1,True,1,True,SINGLE,2026-03-19 06:57:27.294190
24258,validation_extract,ML00002891_frag_10,ML00002891,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.294399
24259,validation_extract,ML00007765_frag_0,ML00007765,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.349227
24260,validation_extract,ML00007765_frag_1,ML00007765,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.349406
24261,validation_extract,ML00007765_frag_2,ML00007765,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.349561
24262,validation_extract,ML00003620_frag_0,ML00003620,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.386357
24263,validation_extract,ML00003620_frag_1,ML00003620,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.386569
24264,validation_extract,ML00003620_frag_2,ML00003620,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.386765
24265,validation_extract,ML00003620_frag_3,ML00003620,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.386961
24266,validation_extract,ML00003620_frag_4,ML00003620,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.387151
24267,validation_extract,ML00003620_frag_5,ML00003620,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:57:27.387362
24268,validation_extract,ML00003620_frag_6,ML00003620,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.387552
24269,validation_extract,ML00003620_frag_7,ML00003620,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.387743
24270,validation_extract,ML00003620_frag_8,ML00003620,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.387928
24271,validation_extract,ML00003620_frag_9,ML00003620,,11,[11*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:27.388244
24272,validation_extract,ML00003620_frag_10,ML00003620,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.388438
24273,validation_extract,ML00003620_frag_11,ML00003620,,13,[13*]OC1CC(C)(OC)C(O)C(C)O1,*OC1CC(C)(OC)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:27.388749
24274,validation_extract,ML00003620_frag_12,ML00003620,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.388943
24275,validation_extract,ML00003144_frag_0,ML00003144,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.450535
24276,validation_extract,ML00003144_frag_1,ML00003144,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.450841
24277,validation_extract,ML00003144_frag_2,ML00003144,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.451058
24278,validation_extract,ML00003144_frag_3,ML00003144,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.451266
24279,validation_extract,ML00003144_frag_4,ML00003144,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.451471
24280,validation_extract,ML00003144_frag_5,ML00003144,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:27.451683
24281,validation_extract,ML00003144_frag_6,ML00003144,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.452046
24282,validation_extract,ML00003144_frag_7,ML00003144,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.452259
24283,validation_extract,ML00003144_frag_8,ML00003144,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.452464
24284,validation_extract,ML00003144_frag_9,ML00003144,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.452664
24285,validation_extract,ML00001728_frag_0,ML00001728,CHEMBL3970354,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.501587
24286,validation_extract,ML00001728_frag_1,ML00001728,CHEMBL3970354,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.501761
24287,validation_extract,ML00001728_frag_2,ML00001728,CHEMBL3970354,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.501935
24288,validation_extract,ML00001728_frag_3,ML00001728,CHEMBL3970354,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.502103
24289,validation_extract,ML00001728_frag_4,ML00001728,CHEMBL3970354,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.502262
24290,validation_extract,ML00007953_frag_0,ML00007953,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.542853
24291,validation_extract,ML00007953_frag_1,ML00007953,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.543036
24292,validation_extract,ML00003479_frag_0,ML00003479,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.568630
24293,validation_extract,ML00003479_frag_1,ML00003479,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.568874
24294,validation_extract,ML00003479_frag_2,ML00003479,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.569107
24295,validation_extract,ML00003479_frag_3,ML00003479,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.569305
24296,validation_extract,ML00003479_frag_4,ML00003479,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.569498
24297,validation_extract,ML00003479_frag_5,ML00003479,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.569694
24298,validation_extract,ML00003479_frag_6,ML00003479,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:27.569900
24299,validation_extract,ML00003479_frag_7,ML00003479,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.570249
24300,validation_extract,ML00003479_frag_8,ML00003479,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.570448
24301,validation_extract,ML00003479_frag_9,ML00003479,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.570639
24302,validation_extract,ML00004251_frag_0,ML00004251,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.620738
24303,validation_extract,ML00004251_frag_1,ML00004251,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.620993
24304,validation_extract,ML00004251_frag_2,ML00004251,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.621237
24305,validation_extract,ML00004251_frag_3,ML00004251,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.621442
24306,validation_extract,ML00004251_frag_4,ML00004251,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.621642
24307,validation_extract,ML00004251_frag_5,ML00004251,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.621840
24308,validation_extract,ML00004251_frag_6,ML00004251,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:27.622047
24309,validation_extract,ML00004251_frag_7,ML00004251,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.622403
24310,validation_extract,ML00004251_frag_8,ML00004251,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.622604
24311,validation_extract,ML00004251_frag_9,ML00004251,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.622801
24312,validation_extract,ML00002144_frag_0,ML00002144,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.675446
24313,validation_extract,ML00002144_frag_1,ML00002144,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.675682
24314,validation_extract,ML00002144_frag_2,ML00002144,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.675906
24315,validation_extract,ML00002144_frag_3,ML00002144,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.676115
24316,validation_extract,ML00002144_frag_4,ML00002144,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.676317
24317,validation_extract,ML00002144_frag_5,ML00002144,,10,[10*]OCC=C,*OCC=C,True,1,True,SINGLE,2026-03-19 06:57:27.676551
24318,validation_extract,ML00002144_frag_6,ML00002144,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.676915
24319,validation_extract,ML00002144_frag_7,ML00002144,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.677122
24320,validation_extract,ML00002144_frag_8,ML00002144,,13,[13*]OC(=O)Cc1c[nH]c2ccccc12,*OC(=O)Cc1c[nH]c2ccccc12,True,1,True,SINGLE,2026-03-19 06:57:27.677488
24321,validation_extract,ML00002144_frag_9,ML00002144,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.677691
24322,validation_extract,ML00007913_frag_0,ML00007913,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.736002
24323,validation_extract,ML00007913_frag_1,ML00007913,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.736169
24324,validation_extract,ML00007913_frag_2,ML00007913,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.736328
24325,validation_extract,ML00007913_frag_3,ML00007913,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.736475
24326,validation_extract,ML00007913_frag_4,ML00007913,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.736624
24327,validation_extract,ML00003430_frag_0,ML00003430,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.772240
24328,validation_extract,ML00003430_frag_1,ML00003430,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.772457
24329,validation_extract,ML00003430_frag_2,ML00003430,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.772657
24330,validation_extract,ML00003430_frag_3,ML00003430,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.772854
24331,validation_extract,ML00003430_frag_4,ML00003430,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.773047
24332,validation_extract,ML00003430_frag_5,ML00003430,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.773240
24333,validation_extract,ML00003430_frag_6,ML00003430,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.773431
24334,validation_extract,ML00003430_frag_7,ML00003430,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.773624
24335,validation_extract,ML00003430_frag_8,ML00003430,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:27.773832
24336,validation_extract,ML00003430_frag_9,ML00003430,,11,[11*]O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2CC,*O[C@@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2CC,True,1,True,SINGLE,2026-03-19 06:57:27.774214
24337,validation_extract,ML00003430_frag_10,ML00003430,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.774417
24338,validation_extract,ML00003430_frag_11,ML00003430,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:27.774753
24339,validation_extract,ML00003430_frag_12,ML00003430,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.774950
24340,validation_extract,ML00006649_frag_0,ML00006649,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.834643
24341,validation_extract,ML00006649_frag_1,ML00006649,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.834816
24342,validation_extract,ML00006649_frag_2,ML00006649,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.834982
24343,validation_extract,ML00006649_frag_3,ML00006649,,9,[9*]O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,*O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.835303
24344,validation_extract,ML00006649_frag_4,ML00006649,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.835468
24345,validation_extract,ML00006649_frag_5,ML00006649,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.835631
24346,validation_extract,ML00001224_frag_0,ML00001224,CHEMBL1778050,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.873899
24347,validation_extract,ML00001224_frag_1,ML00001224,CHEMBL1778050,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.874111
24348,validation_extract,ML00001224_frag_2,ML00001224,CHEMBL1778050,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.874308
24349,validation_extract,ML00001224_frag_3,ML00001224,CHEMBL1778050,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.874499
24350,validation_extract,ML00001224_frag_4,ML00001224,CHEMBL1778050,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.874689
24351,validation_extract,ML00001224_frag_5,ML00001224,CHEMBL1778050,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.874879
24352,validation_extract,ML00001224_frag_6,ML00001224,CHEMBL1778050,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.875068
24353,validation_extract,ML00001224_frag_7,ML00001224,CHEMBL1778050,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.875255
24354,validation_extract,ML00001224_frag_8,ML00001224,CHEMBL1778050,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:27.875441
24355,validation_extract,ML00001224_frag_9,ML00001224,CHEMBL1778050,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.875833
24356,validation_extract,ML00001224_frag_10,ML00001224,CHEMBL1778050,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.876031
24357,validation_extract,ML00001224_frag_11,ML00001224,CHEMBL1778050,13,[13*]O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:27.876354
24358,validation_extract,ML00001224_frag_12,ML00001224,CHEMBL1778050,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.876547
24359,validation_extract,ML00001053_frag_0,ML00001053,CHEMBL3334713,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.936322
24360,validation_extract,ML00001053_frag_1,ML00001053,CHEMBL3334713,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.936495
24361,validation_extract,ML00005599_frag_0,ML00005599,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:27.963950
24362,validation_extract,ML00005599_frag_1,ML00005599,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.964209
24363,validation_extract,ML00005599_frag_2,ML00005599,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.964449
24364,validation_extract,ML00005599_frag_3,ML00005599,,7,[7*]=NOC(=O)NC1CCCCC1,*=NOC(=O)NC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:27.964806
24365,validation_extract,ML00005599_frag_4,ML00005599,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.965033
24366,validation_extract,ML00005599_frag_5,ML00005599,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.965254
24367,validation_extract,ML00005599_frag_6,ML00005599,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:27.965485
24368,validation_extract,ML00005599_frag_7,ML00005599,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)NC2CCCCC2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)NC2CCCCC2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:27.965973
24369,validation_extract,ML00005599_frag_8,ML00005599,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.966201
24370,validation_extract,ML00005599_frag_9,ML00005599,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:27.966421
24371,validation_extract,ML00005599_frag_10,ML00005599,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:27.966637
24372,validation_extract,ML00008360_frag_0,ML00008360,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.027410
24373,validation_extract,ML00008360_frag_1,ML00008360,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.027602
24374,validation_extract,ML00008360_frag_2,ML00008360,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.027757
24375,validation_extract,ML00008360_frag_3,ML00008360,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.027913
24376,validation_extract,ML00002783_frag_0,ML00002783,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.059761
24377,validation_extract,ML00002783_frag_1,ML00002783,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.060032
24378,validation_extract,ML00002783_frag_2,ML00002783,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.060290
24379,validation_extract,ML00002783_frag_3,ML00002783,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.060505
24380,validation_extract,ML00002783_frag_4,ML00002783,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.060714
24381,validation_extract,ML00002783_frag_5,ML00002783,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.060921
24382,validation_extract,ML00002783_frag_6,ML00002783,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.061138
24383,validation_extract,ML00002783_frag_7,ML00002783,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.061502
24384,validation_extract,ML00002783_frag_8,ML00002783,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.061714
24385,validation_extract,ML00002783_frag_9,ML00002783,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.061920
24386,validation_extract,ML00002783_frag_10,ML00002783,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.062136
24387,validation_extract,ML00002783_frag_11,ML00002783,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:28.062344
24388,validation_extract,ML00004844_frag_0,ML00004844,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.120098
24389,validation_extract,ML00004844_frag_1,ML00004844,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.120352
24390,validation_extract,ML00004844_frag_2,ML00004844,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.120586
24391,validation_extract,ML00004844_frag_3,ML00004844,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.120818
24392,validation_extract,ML00004844_frag_4,ML00004844,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.121044
24393,validation_extract,ML00004844_frag_5,ML00004844,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.121270
24394,validation_extract,ML00004844_frag_6,ML00004844,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.121496
24395,validation_extract,ML00004844_frag_7,ML00004844,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.121718
24396,validation_extract,ML00004844_frag_8,ML00004844,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.121955
24397,validation_extract,ML00004844_frag_9,ML00004844,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.122338
24398,validation_extract,ML00004844_frag_10,ML00004844,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.122569
24399,validation_extract,ML00004844_frag_11,ML00004844,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc2ccccc2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc2ccccc2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:28.123136
24400,validation_extract,ML00004844_frag_12,ML00004844,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.123371
24401,validation_extract,ML00003765_frag_0,ML00003765,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.185304
24402,validation_extract,ML00003765_frag_1,ML00003765,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.185542
24403,validation_extract,ML00003765_frag_2,ML00003765,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.185762
24404,validation_extract,ML00003765_frag_3,ML00003765,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.185958
24405,validation_extract,ML00003765_frag_4,ML00003765,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.186147
24406,validation_extract,ML00003765_frag_5,ML00003765,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.186334
24407,validation_extract,ML00003765_frag_6,ML00003765,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.186533
24408,validation_extract,ML00003765_frag_7,ML00003765,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.186876
24409,validation_extract,ML00003765_frag_8,ML00003765,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.187078
24410,validation_extract,ML00003765_frag_9,ML00003765,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.187269
24411,validation_extract,ML00008991_frag_0,ML00008991,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.238669
24412,validation_extract,ML00008991_frag_1,ML00008991,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.238875
24413,validation_extract,ML00008991_frag_2,ML00008991,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.239063
24414,validation_extract,ML00008991_frag_3,ML00008991,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.239247
24415,validation_extract,ML00008991_frag_4,ML00008991,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.239430
24416,validation_extract,ML00008991_frag_5,ML00008991,,7,[7*]=NO[C@@H]1CCCNC1,*=NO[C@@H]1CCCNC1,True,1,True,DOUBLE,2026-03-19 06:57:28.239721
24417,validation_extract,ML00008991_frag_6,ML00008991,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.239905
24418,validation_extract,ML00008991_frag_7,ML00008991,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.240086
24419,validation_extract,ML00008991_frag_8,ML00008991,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.240279
24420,validation_extract,ML00008991_frag_9,ML00008991,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.240614
24421,validation_extract,ML00008991_frag_10,ML00008991,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.240797
24422,validation_extract,ML00008991_frag_11,ML00008991,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.240979
24423,validation_extract,ML00008991_frag_12,ML00008991,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.241157
24424,validation_extract,ML00003484_frag_0,ML00003484,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.303849
24425,validation_extract,ML00003484_frag_1,ML00003484,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.304078
24426,validation_extract,ML00003484_frag_2,ML00003484,,6,[6*]CNCc1ccccc1,*CNCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:28.304413
24427,validation_extract,ML00003484_frag_3,ML00003484,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.304622
24428,validation_extract,ML00003484_frag_4,ML00003484,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.304819
24429,validation_extract,ML00003484_frag_5,ML00003484,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.305015
24430,validation_extract,ML00003484_frag_6,ML00003484,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.305259
24431,validation_extract,ML00003484_frag_7,ML00003484,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.305648
24432,validation_extract,ML00003484_frag_8,ML00003484,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.305858
24433,validation_extract,ML00003484_frag_9,ML00003484,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.306042
24434,validation_extract,ML00003484_frag_10,ML00003484,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.306242
24435,validation_extract,ML00005620_frag_0,ML00005620,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.362536
24436,validation_extract,ML00005620_frag_1,ML00005620,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.362783
24437,validation_extract,ML00005620_frag_2,ML00005620,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.363012
24438,validation_extract,ML00005620_frag_3,ML00005620,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.363228
24439,validation_extract,ML00005620_frag_4,ML00005620,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.363448
24440,validation_extract,ML00005620_frag_5,ML00005620,,7,[7*]=NOCCCOc1ccccc1,*=NOCCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:28.363814
24441,validation_extract,ML00005620_frag_6,ML00005620,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.364025
24442,validation_extract,ML00005620_frag_7,ML00005620,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.364245
24443,validation_extract,ML00005620_frag_8,ML00005620,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.364454
24444,validation_extract,ML00005620_frag_9,ML00005620,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.364826
24445,validation_extract,ML00005620_frag_10,ML00005620,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.365041
24446,validation_extract,ML00005620_frag_11,ML00005620,,13,[13*]OC(=O)Cc1ccccc1,*OC(=O)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:28.365366
24447,validation_extract,ML00005620_frag_12,ML00005620,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.365577
24448,validation_extract,ML00006573_frag_0,ML00006573,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.427892
24449,validation_extract,ML00006573_frag_1,ML00006573,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.428128
24450,validation_extract,ML00006573_frag_2,ML00006573,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.428345
24451,validation_extract,ML00006573_frag_3,ML00006573,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.428559
24452,validation_extract,ML00006573_frag_4,ML00006573,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.428769
24453,validation_extract,ML00006573_frag_5,ML00006573,,7,[7*]=NOCCc1ccccc1,*=NOCCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:28.429120
24454,validation_extract,ML00006573_frag_6,ML00006573,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.429339
24455,validation_extract,ML00006573_frag_7,ML00006573,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.429553
24456,validation_extract,ML00006573_frag_8,ML00006573,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.429760
24457,validation_extract,ML00006573_frag_9,ML00006573,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.430133
24458,validation_extract,ML00006573_frag_10,ML00006573,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.430367
24459,validation_extract,ML00006573_frag_11,ML00006573,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:28.430750
24460,validation_extract,ML00006573_frag_12,ML00006573,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.430965
24461,validation_extract,ML00007753_frag_0,ML00007753,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.491625
24462,validation_extract,ML00007753_frag_1,ML00007753,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.491797
24463,validation_extract,ML00000133_frag_0,ML00000133,CHEMBL1328576,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.518726
24464,validation_extract,ML00000133_frag_1,ML00000133,CHEMBL1328576,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.518945
24465,validation_extract,ML00000133_frag_2,ML00000133,CHEMBL1328576,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.519142
24466,validation_extract,ML00000133_frag_3,ML00000133,CHEMBL1328576,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.519336
24467,validation_extract,ML00000133_frag_4,ML00000133,CHEMBL1328576,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.519526
24468,validation_extract,ML00000133_frag_5,ML00000133,CHEMBL1328576,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.519727
24469,validation_extract,ML00000133_frag_6,ML00000133,CHEMBL1328576,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.519914
24470,validation_extract,ML00000133_frag_7,ML00000133,CHEMBL1328576,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.520106
24471,validation_extract,ML00000133_frag_8,ML00000133,CHEMBL1328576,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.520291
24472,validation_extract,ML00000133_frag_9,ML00000133,CHEMBL1328576,11,[11*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.520653
24473,validation_extract,ML00000133_frag_10,ML00000133,CHEMBL1328576,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.520851
24474,validation_extract,ML00000133_frag_11,ML00000133,CHEMBL1328576,13,[13*]O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1,*O[C@@H]1C[C@](C)(OC)[C@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:28.521186
24475,validation_extract,ML00000133_frag_12,ML00000133,CHEMBL1328576,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.521380
24476,validation_extract,ML00004795_frag_0,ML00004795,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.596709
24477,validation_extract,ML00004795_frag_1,ML00004795,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.596971
24478,validation_extract,ML00004795_frag_2,ML00004795,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.597209
24479,validation_extract,ML00004795_frag_3,ML00004795,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.597450
24480,validation_extract,ML00004795_frag_4,ML00004795,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.597695
24481,validation_extract,ML00004795_frag_5,ML00004795,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:28.598066
24482,validation_extract,ML00004795_frag_6,ML00004795,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.598300
24483,validation_extract,ML00004795_frag_7,ML00004795,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.598529
24484,validation_extract,ML00004795_frag_8,ML00004795,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.598755
24485,validation_extract,ML00004795_frag_9,ML00004795,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCCC,True,1,True,SINGLE,2026-03-19 06:57:28.599204
24486,validation_extract,ML00004795_frag_10,ML00004795,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.599441
24487,validation_extract,ML00004795_frag_11,ML00004795,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:28.599845
24488,validation_extract,ML00004795_frag_12,ML00004795,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.600078
24489,validation_extract,ML00004479_frag_0,ML00004479,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.662514
24490,validation_extract,ML00004479_frag_1,ML00004479,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.662790
24491,validation_extract,ML00004479_frag_2,ML00004479,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.663047
24492,validation_extract,ML00004479_frag_3,ML00004479,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.663298
24493,validation_extract,ML00004479_frag_4,ML00004479,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.663549
24494,validation_extract,ML00004479_frag_5,ML00004479,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.663803
24495,validation_extract,ML00004479_frag_6,ML00004479,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.664055
24496,validation_extract,ML00004479_frag_7,ML00004479,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.664320
24497,validation_extract,ML00004479_frag_8,ML00004479,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.664578
24498,validation_extract,ML00004479_frag_9,ML00004479,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.664989
24499,validation_extract,ML00004479_frag_10,ML00004479,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.665241
24500,validation_extract,ML00004479_frag_11,ML00004479,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(C(F)(F)F)cc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc(C(F)(F)F)cc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:28.665976
24501,validation_extract,ML00004479_frag_12,ML00004479,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.666236
24502,validation_extract,ML00007400_frag_0,ML00007400,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:57:28.727336
24503,validation_extract,ML00007400_frag_1,ML00007400,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.727536
24504,validation_extract,ML00007400_frag_2,ML00007400,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.727720
24505,validation_extract,ML00007400_frag_3,ML00007400,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.727951
24506,validation_extract,ML00007400_frag_4,ML00007400,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.728152
24507,validation_extract,ML00004387_frag_0,ML00004387,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.764761
24508,validation_extract,ML00004387_frag_1,ML00004387,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.765026
24509,validation_extract,ML00004387_frag_2,ML00004387,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.765277
24510,validation_extract,ML00004387_frag_3,ML00004387,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.765520
24511,validation_extract,ML00004387_frag_4,ML00004387,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.765762
24512,validation_extract,ML00004387_frag_5,ML00004387,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.765999
24513,validation_extract,ML00004387_frag_6,ML00004387,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.766234
24514,validation_extract,ML00004387_frag_7,ML00004387,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.766471
24515,validation_extract,ML00004387_frag_8,ML00004387,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.766706
24516,validation_extract,ML00004387_frag_9,ML00004387,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.767105
24517,validation_extract,ML00004387_frag_10,ML00004387,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.767351
24518,validation_extract,ML00004387_frag_11,ML00004387,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(=O)c(C(=O)O)cn(CC)c3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc2ccc3c(=O)c(C(=O)O)cn(CC)c3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:28.768022
24519,validation_extract,ML00004387_frag_12,ML00004387,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.768275
24520,validation_extract,ML00010621_frag_0,ML00010621,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.832651
24521,validation_extract,ML00010621_frag_1,ML00010621,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.832905
24522,validation_extract,ML00010621_frag_2,ML00010621,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.833119
24523,validation_extract,ML00010621_frag_3,ML00010621,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.833305
24524,validation_extract,ML00010621_frag_4,ML00010621,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.833496
24525,validation_extract,ML00010621_frag_5,ML00010621,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.833695
24526,validation_extract,ML00010621_frag_6,ML00010621,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.833895
24527,validation_extract,ML00010621_frag_7,ML00010621,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.834275
24528,validation_extract,ML00010621_frag_8,ML00010621,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.834482
24529,validation_extract,ML00010621_frag_9,ML00010621,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.834681
24530,validation_extract,ML00010621_frag_10,ML00010621,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.834881
24531,validation_extract,ML00008990_frag_0,ML00008990,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.890429
24532,validation_extract,ML00008990_frag_1,ML00008990,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.890641
24533,validation_extract,ML00008990_frag_2,ML00008990,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.890835
24534,validation_extract,ML00008990_frag_3,ML00008990,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.891022
24535,validation_extract,ML00008990_frag_4,ML00008990,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.891208
24536,validation_extract,ML00008990_frag_5,ML00008990,,7,[7*]=NO[C@H]1CCCNC1,*=NO[C@H]1CCCNC1,True,1,True,DOUBLE,2026-03-19 06:57:28.891503
24537,validation_extract,ML00008990_frag_6,ML00008990,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.891692
24538,validation_extract,ML00008990_frag_7,ML00008990,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.891874
24539,validation_extract,ML00008990_frag_8,ML00008990,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:28.892070
24540,validation_extract,ML00008990_frag_9,ML00008990,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:28.892408
24541,validation_extract,ML00008990_frag_10,ML00008990,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.892595
24542,validation_extract,ML00008990_frag_11,ML00008990,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.892779
24543,validation_extract,ML00008990_frag_12,ML00008990,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.892956
24544,validation_extract,ML00006910_frag_0,ML00006910,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:28.959094
24545,validation_extract,ML00006910_frag_1,ML00006910,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.959264
24546,validation_extract,ML00006910_frag_2,ML00006910,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:28.959414
24547,validation_extract,ML00006910_frag_3,ML00006910,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.959563
24548,validation_extract,ML00006910_frag_4,ML00006910,,10,[10*]SC,*SC,True,1,True,SINGLE,2026-03-19 06:57:28.959723
24549,validation_extract,ML00006910_frag_5,ML00006910,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:28.959875
24550,validation_extract,ML00006910_frag_6,ML00006910,,12,[12*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:28.960028
24551,validation_extract,ML00006910_frag_7,ML00006910,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:28.960175
24552,validation_extract,ML00006910_frag_8,ML00006910,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:28.960321
24553,validation_extract,ML00001382_frag_0,ML00001382,CHEMBL1778055,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.008346
24554,validation_extract,ML00001382_frag_1,ML00001382,CHEMBL1778055,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.008564
24555,validation_extract,ML00001382_frag_2,ML00001382,CHEMBL1778055,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.008762
24556,validation_extract,ML00001382_frag_3,ML00001382,CHEMBL1778055,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.008956
24557,validation_extract,ML00001382_frag_4,ML00001382,CHEMBL1778055,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.009148
24558,validation_extract,ML00001382_frag_5,ML00001382,CHEMBL1778055,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.009335
24559,validation_extract,ML00001382_frag_6,ML00001382,CHEMBL1778055,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.009527
24560,validation_extract,ML00001382_frag_7,ML00001382,CHEMBL1778055,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.009714
24561,validation_extract,ML00001382_frag_8,ML00001382,CHEMBL1778055,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.009902
24562,validation_extract,ML00001382_frag_9,ML00001382,CHEMBL1778055,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CCO)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CCO)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.010269
24563,validation_extract,ML00001382_frag_10,ML00001382,CHEMBL1778055,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.010464
24564,validation_extract,ML00001382_frag_11,ML00001382,CHEMBL1778055,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.010801
24565,validation_extract,ML00001382_frag_12,ML00001382,CHEMBL1778055,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.010998
24566,validation_extract,ML00007974_frag_0,ML00007974,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.078121
24567,validation_extract,ML00007974_frag_1,ML00007974,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.078343
24568,validation_extract,ML00002443_frag_0,ML00002443,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.104842
24569,validation_extract,ML00002443_frag_1,ML00002443,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.105113
24570,validation_extract,ML00002443_frag_2,ML00002443,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.105369
24571,validation_extract,ML00002443_frag_3,ML00002443,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.105583
24572,validation_extract,ML00002443_frag_4,ML00002443,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.105788
24573,validation_extract,ML00002443_frag_5,ML00002443,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.105998
24574,validation_extract,ML00002443_frag_6,ML00002443,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:29.106244
24575,validation_extract,ML00002443_frag_7,ML00002443,,11,[11*]O[C@@H]1OC[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1OC[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.106614
24576,validation_extract,ML00002443_frag_8,ML00002443,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.106824
24577,validation_extract,ML00002443_frag_9,ML00002443,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.107029
24578,validation_extract,ML00002443_frag_10,ML00002443,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.107231
24579,validation_extract,ML00008341_frag_0,ML00008341,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.160003
24580,validation_extract,ML00008341_frag_1,ML00008341,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.160177
24581,validation_extract,ML00008341_frag_2,ML00008341,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.160332
24582,validation_extract,ML00008341_frag_3,ML00008341,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.160482
24583,validation_extract,ML00004290_frag_0,ML00004290,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.192441
24584,validation_extract,ML00004290_frag_1,ML00004290,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.192692
24585,validation_extract,ML00004290_frag_2,ML00004290,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.192929
24586,validation_extract,ML00004290_frag_3,ML00004290,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.193129
24587,validation_extract,ML00004290_frag_4,ML00004290,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.193324
24588,validation_extract,ML00004290_frag_5,ML00004290,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.193517
24589,validation_extract,ML00004290_frag_6,ML00004290,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:29.193722
24590,validation_extract,ML00004290_frag_7,ML00004290,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.194074
24591,validation_extract,ML00004290_frag_8,ML00004290,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.194278
24592,validation_extract,ML00004290_frag_9,ML00004290,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.194477
24593,validation_extract,ML00004290_frag_10,ML00004290,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.194674
24594,validation_extract,ML00007708_frag_0,ML00007708,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.247408
24595,validation_extract,ML00007708_frag_1,ML00007708,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.247592
24596,validation_extract,ML00007708_frag_2,ML00007708,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.247752
24597,validation_extract,ML00010238_frag_0,ML00010238,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.276308
24598,validation_extract,ML00010238_frag_1,ML00010238,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.276502
24599,validation_extract,ML00010238_frag_2,ML00010238,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.276674
24600,validation_extract,ML00010238_frag_3,ML00010238,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.276839
24601,validation_extract,ML00010238_frag_4,ML00010238,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.277006
24602,validation_extract,ML00010238_frag_5,ML00010238,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.277168
24603,validation_extract,ML00010238_frag_6,ML00010238,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.277330
24604,validation_extract,ML00010238_frag_7,ML00010238,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.277489
24605,validation_extract,ML00010238_frag_8,ML00010238,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.277647
24606,validation_extract,ML00010238_frag_9,ML00010238,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.277805
24607,validation_extract,ML00010238_frag_10,ML00010238,,13,[13*]O[C@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@@](C)(O)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.278116
24608,validation_extract,ML00010238_frag_11,ML00010238,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.278298
24609,validation_extract,ML00002572_frag_0,ML00002572,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.342571
24610,validation_extract,ML00002572_frag_1,ML00002572,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.342789
24611,validation_extract,ML00002572_frag_2,ML00002572,,5,[5*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:29.343042
24612,validation_extract,ML00002572_frag_3,ML00002572,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.343248
24613,validation_extract,ML00002572_frag_4,ML00002572,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.343450
24614,validation_extract,ML00002572_frag_5,ML00002572,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.343661
24615,validation_extract,ML00002572_frag_6,ML00002572,,11,[11*]O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.344022
24616,validation_extract,ML00002572_frag_7,ML00002572,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.344228
24617,validation_extract,ML00002572_frag_8,ML00002572,,13,[13*]O[C@@H]1C[C@@H](OC)[C@H](OC(=O)CC)[C@@H](C)O1,*O[C@@H]1C[C@@H](OC)[C@H](OC(=O)CC)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.344603
24618,validation_extract,ML00002572_frag_9,ML00002572,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.344808
24619,validation_extract,ML00005267_frag_0,ML00005267,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.399556
24620,validation_extract,ML00005267_frag_1,ML00005267,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.399827
24621,validation_extract,ML00005267_frag_2,ML00005267,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.400076
24622,validation_extract,ML00005267_frag_3,ML00005267,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.400320
24623,validation_extract,ML00005267_frag_4,ML00005267,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.400562
24624,validation_extract,ML00005267_frag_5,ML00005267,,7,[7*]=NOCCCC1CCCCC1,*=NOCCCC1CCCCC1,True,1,True,DOUBLE,2026-03-19 06:57:29.400937
24625,validation_extract,ML00005267_frag_6,ML00005267,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.401185
24626,validation_extract,ML00005267_frag_7,ML00005267,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.401427
24627,validation_extract,ML00005267_frag_8,ML00005267,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.401663
24628,validation_extract,ML00005267_frag_9,ML00005267,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccc(OC)cc1,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)NNCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:57:29.402218
24629,validation_extract,ML00005267_frag_10,ML00005267,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.402469
24630,validation_extract,ML00005267_frag_11,ML00005267,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.402891
24631,validation_extract,ML00005267_frag_12,ML00005267,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.403145
24632,validation_extract,ML00010224_frag_0,ML00010224,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.465640
24633,validation_extract,ML00010224_frag_1,ML00010224,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.465834
24634,validation_extract,ML00010224_frag_2,ML00010224,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.466014
24635,validation_extract,ML00010224_frag_3,ML00010224,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.466199
24636,validation_extract,ML00010224_frag_4,ML00010224,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.466368
24637,validation_extract,ML00010224_frag_5,ML00010224,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.466534
24638,validation_extract,ML00010224_frag_6,ML00010224,,11,[11*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.466872
24639,validation_extract,ML00010224_frag_7,ML00010224,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.467050
24640,validation_extract,ML00010224_frag_8,ML00010224,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.467223
24641,validation_extract,ML00010224_frag_9,ML00010224,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.467387
24642,validation_extract,ML00004234_frag_0,ML00004234,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.518813
24643,validation_extract,ML00004234_frag_1,ML00004234,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.519057
24644,validation_extract,ML00004234_frag_2,ML00004234,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.519290
24645,validation_extract,ML00004234_frag_3,ML00004234,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.519486
24646,validation_extract,ML00004234_frag_4,ML00004234,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.519681
24647,validation_extract,ML00004234_frag_5,ML00004234,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.519872
24648,validation_extract,ML00004234_frag_6,ML00004234,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:29.520075
24649,validation_extract,ML00004234_frag_7,ML00004234,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.520439
24650,validation_extract,ML00004234_frag_8,ML00004234,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.520643
24651,validation_extract,ML00004234_frag_9,ML00004234,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.520854
24652,validation_extract,ML00006423_frag_0,ML00006423,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.575456
24653,validation_extract,ML00006423_frag_1,ML00006423,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.575711
24654,validation_extract,ML00006423_frag_2,ML00006423,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.575944
24655,validation_extract,ML00006423_frag_3,ML00006423,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.576172
24656,validation_extract,ML00006423_frag_4,ML00006423,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.576398
24657,validation_extract,ML00006423_frag_5,ML00006423,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.576635
24658,validation_extract,ML00006423_frag_6,ML00006423,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.576867
24659,validation_extract,ML00006423_frag_7,ML00006423,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.577091
24660,validation_extract,ML00006423_frag_8,ML00006423,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:29.577335
24661,validation_extract,ML00006423_frag_9,ML00006423,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.577735
24662,validation_extract,ML00006423_frag_10,ML00006423,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.577970
24663,validation_extract,ML00006423_frag_11,ML00006423,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.578513
24664,validation_extract,ML00006423_frag_12,ML00006423,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.578758
24665,validation_extract,ML00002366_frag_0,ML00002366,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.641532
24666,validation_extract,ML00002366_frag_1,ML00002366,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.641771
24667,validation_extract,ML00002366_frag_2,ML00002366,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.641990
24668,validation_extract,ML00002366_frag_3,ML00002366,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.642244
24669,validation_extract,ML00002366_frag_4,ML00002366,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:29.642510
24670,validation_extract,ML00002366_frag_5,ML00002366,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.642728
24671,validation_extract,ML00002366_frag_6,ML00002366,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.642941
24672,validation_extract,ML00002366_frag_7,ML00002366,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.643355
24673,validation_extract,ML00002366_frag_8,ML00002366,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.643571
24674,validation_extract,ML00002366_frag_9,ML00002366,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.643783
24675,validation_extract,ML00002366_frag_10,ML00002366,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.643991
24676,validation_extract,ML00009557_frag_0,ML00009557,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.700708
24677,validation_extract,ML00009557_frag_1,ML00009557,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.700922
24678,validation_extract,ML00009557_frag_2,ML00009557,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.701117
24679,validation_extract,ML00009557_frag_3,ML00009557,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.701318
24680,validation_extract,ML00009557_frag_4,ML00009557,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.701506
24681,validation_extract,ML00009557_frag_5,ML00009557,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.701695
24682,validation_extract,ML00009557_frag_6,ML00009557,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.701882
24683,validation_extract,ML00009557_frag_7,ML00009557,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.702072
24684,validation_extract,ML00009557_frag_8,ML00009557,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.702254
24685,validation_extract,ML00009557_frag_9,ML00009557,,11,[11*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.702605
24686,validation_extract,ML00009557_frag_10,ML00009557,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.702800
24687,validation_extract,ML00009557_frag_11,ML00009557,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.703133
24688,validation_extract,ML00009557_frag_12,ML00009557,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.703328
24689,validation_extract,ML00001208_frag_0,ML00001208,CHEMBL1256536,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.766817
24690,validation_extract,ML00001208_frag_1,ML00001208,CHEMBL1256536,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.767036
24691,validation_extract,ML00001208_frag_2,ML00001208,CHEMBL1256536,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.767243
24692,validation_extract,ML00001208_frag_3,ML00001208,CHEMBL1256536,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.767439
24693,validation_extract,ML00001208_frag_4,ML00001208,CHEMBL1256536,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.767635
24694,validation_extract,ML00001208_frag_5,ML00001208,CHEMBL1256536,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.767832
24695,validation_extract,ML00001208_frag_6,ML00001208,CHEMBL1256536,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.768025
24696,validation_extract,ML00001208_frag_7,ML00001208,CHEMBL1256536,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.768221
24697,validation_extract,ML00001208_frag_8,ML00001208,CHEMBL1256536,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.768411
24698,validation_extract,ML00001208_frag_9,ML00001208,CHEMBL1256536,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(=C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(=C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.768806
24699,validation_extract,ML00001208_frag_10,ML00001208,CHEMBL1256536,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.769015
24700,validation_extract,ML00001208_frag_11,ML00001208,CHEMBL1256536,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.769368
24701,validation_extract,ML00001208_frag_12,ML00001208,CHEMBL1256536,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.769570
24702,validation_extract,ML00006146_frag_0,ML00006146,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.831217
24703,validation_extract,ML00006146_frag_1,ML00006146,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.831492
24704,validation_extract,ML00006146_frag_2,ML00006146,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.831734
24705,validation_extract,ML00006146_frag_3,ML00006146,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.831964
24706,validation_extract,ML00006146_frag_4,ML00006146,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.832188
24707,validation_extract,ML00006146_frag_5,ML00006146,,7,[7*]=NOCCNCCCOCCCNCc1cnc2ccccc2c1,*=NOCCNCCCOCCCNCc1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:29.832734
24708,validation_extract,ML00006146_frag_6,ML00006146,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.832969
24709,validation_extract,ML00006146_frag_7,ML00006146,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.833196
24710,validation_extract,ML00006146_frag_8,ML00006146,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:29.833417
24711,validation_extract,ML00006146_frag_9,ML00006146,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.833792
24712,validation_extract,ML00006146_frag_10,ML00006146,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.834020
24713,validation_extract,ML00006146_frag_11,ML00006146,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.834238
24714,validation_extract,ML00006146_frag_12,ML00006146,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.834450
24715,validation_extract,ML00003337_frag_0,ML00003337,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.898299
24716,validation_extract,ML00003337_frag_1,ML00003337,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.898532
24717,validation_extract,ML00003337_frag_2,ML00003337,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.898744
24718,validation_extract,ML00003337_frag_3,ML00003337,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.898950
24719,validation_extract,ML00003337_frag_4,ML00003337,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.899153
24720,validation_extract,ML00003337_frag_5,ML00003337,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.899349
24721,validation_extract,ML00003337_frag_6,ML00003337,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.899537
24722,validation_extract,ML00003337_frag_7,ML00003337,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.899730
24723,validation_extract,ML00003337_frag_8,ML00003337,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.899916
24724,validation_extract,ML00003337_frag_9,ML00003337,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](NC(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](NC(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.900288
24725,validation_extract,ML00003337_frag_10,ML00003337,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.900488
24726,validation_extract,ML00003337_frag_11,ML00003337,,13,[13*]O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:29.900826
24727,validation_extract,ML00003337_frag_12,ML00003337,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.901020
24728,validation_extract,ML00009588_frag_0,ML00009588,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:29.962524
24729,validation_extract,ML00009588_frag_1,ML00009588,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.962739
24730,validation_extract,ML00009588_frag_2,ML00009588,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.962936
24731,validation_extract,ML00009588_frag_3,ML00009588,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:29.963127
24732,validation_extract,ML00009588_frag_4,ML00009588,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.963316
24733,validation_extract,ML00009588_frag_5,ML00009588,,7,[7*]=NOC/C=C/c1cncnc1,*=NOC/C=C/c1cncnc1,True,1,True,DOUBLE,2026-03-19 06:57:29.963661
24734,validation_extract,ML00009588_frag_6,ML00009588,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.963869
24735,validation_extract,ML00009588_frag_7,ML00009588,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.964062
24736,validation_extract,ML00009588_frag_8,ML00009588,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:29.964263
24737,validation_extract,ML00009588_frag_9,ML00009588,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:29.964619
24738,validation_extract,ML00009588_frag_10,ML00009588,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.964813
24739,validation_extract,ML00009588_frag_11,ML00009588,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:29.965000
24740,validation_extract,ML00009588_frag_12,ML00009588,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:29.965185
24741,validation_extract,ML00002166_frag_0,ML00002166,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.045196
24742,validation_extract,ML00002166_frag_1,ML00002166,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.045437
24743,validation_extract,ML00002166_frag_2,ML00002166,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.045661
24744,validation_extract,ML00002166_frag_3,ML00002166,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.045866
24745,validation_extract,ML00002166_frag_4,ML00002166,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.046069
24746,validation_extract,ML00002166_frag_5,ML00002166,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.046268
24747,validation_extract,ML00002166_frag_6,ML00002166,,10,[10*]OCCCc1cnc2ccccc2c1,*OCCCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:30.046646
24748,validation_extract,ML00002166_frag_7,ML00002166,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.047022
24749,validation_extract,ML00002166_frag_8,ML00002166,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.047231
24750,validation_extract,ML00002166_frag_9,ML00002166,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.047456
24751,validation_extract,ML00002166_frag_10,ML00002166,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.047651
24752,validation_extract,ML00010270_frag_0,ML00010270,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.102467
24753,validation_extract,ML00010270_frag_1,ML00010270,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.102654
24754,validation_extract,ML00010270_frag_2,ML00010270,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.102827
24755,validation_extract,ML00010270_frag_3,ML00010270,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.102993
24756,validation_extract,ML00010270_frag_4,ML00010270,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.103159
24757,validation_extract,ML00010270_frag_5,ML00010270,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.103323
24758,validation_extract,ML00010270_frag_6,ML00010270,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.103487
24759,validation_extract,ML00010270_frag_7,ML00010270,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.103647
24760,validation_extract,ML00010270_frag_8,ML00010270,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.103810
24761,validation_extract,ML00010270_frag_9,ML00010270,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.103968
24762,validation_extract,ML00010270_frag_10,ML00010270,,13,[13*]O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:30.104279
24763,validation_extract,ML00010270_frag_11,ML00010270,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.104454
24764,validation_extract,ML00002873_frag_0,ML00002873,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.160583
24765,validation_extract,ML00002873_frag_1,ML00002873,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.160833
24766,validation_extract,ML00002873_frag_2,ML00002873,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.161068
24767,validation_extract,ML00002873_frag_3,ML00002873,,7,[7*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:57:30.161309
24768,validation_extract,ML00002873_frag_4,ML00002873,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.161526
24769,validation_extract,ML00002873_frag_5,ML00002873,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.161746
24770,validation_extract,ML00002873_frag_6,ML00002873,,10,[10*]OC(=O)NCCOCc1ccc(-c2ncccn2)cc1,*OC(=O)NCCOCc1ccc(-c2ncccn2)cc1,True,1,True,SINGLE,2026-03-19 06:57:30.162212
24771,validation_extract,ML00002873_frag_7,ML00002873,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.162592
24772,validation_extract,ML00002873_frag_8,ML00002873,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.162817
24773,validation_extract,ML00002873_frag_9,ML00002873,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.163036
24774,validation_extract,ML00002873_frag_10,ML00002873,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.163249
24775,validation_extract,ML00002873_frag_11,ML00002873,,14,[14*]F,*F,True,1,True,SINGLE,2026-03-19 06:57:30.163461
24776,validation_extract,ML00007883_frag_0,ML00007883,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.219082
24777,validation_extract,ML00007883_frag_1,ML00007883,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.219248
24778,validation_extract,ML00000056_frag_0,ML00000056,CHEMBL564085,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.246223
24779,validation_extract,ML00000056_frag_1,ML00000056,CHEMBL564085,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.246443
24780,validation_extract,ML00000056_frag_2,ML00000056,CHEMBL564085,5,[5*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:30.246691
24781,validation_extract,ML00000056_frag_3,ML00000056,CHEMBL564085,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.246903
24782,validation_extract,ML00000056_frag_4,ML00000056,CHEMBL564085,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.247097
24783,validation_extract,ML00000056_frag_5,ML00000056,CHEMBL564085,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.247319
24784,validation_extract,ML00000056_frag_6,ML00000056,CHEMBL564085,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:30.247686
24785,validation_extract,ML00000056_frag_7,ML00000056,CHEMBL564085,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.247879
24786,validation_extract,ML00000056_frag_8,ML00000056,CHEMBL564085,13,[13*]O[C@H]1C[C@H](OC)[C@@H](OC(C)=O)[C@H](C)O1,*O[C@H]1C[C@H](OC)[C@@H](OC(C)=O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:30.248246
24787,validation_extract,ML00000056_frag_9,ML00000056,CHEMBL564085,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.248463
24788,validation_extract,ML00002150_frag_0,ML00002150,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.300637
24789,validation_extract,ML00002150_frag_1,ML00002150,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.300866
24790,validation_extract,ML00002150_frag_2,ML00002150,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.301082
24791,validation_extract,ML00002150_frag_3,ML00002150,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.301284
24792,validation_extract,ML00002150_frag_4,ML00002150,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.301478
24793,validation_extract,ML00002150_frag_5,ML00002150,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.301674
24794,validation_extract,ML00002150_frag_6,ML00002150,,10,[10*]OC/C=C/c1ccc2ccccc2n1,*OC/C=C/c1ccc2ccccc2n1,True,1,True,SINGLE,2026-03-19 06:57:30.302068
24795,validation_extract,ML00002150_frag_7,ML00002150,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.302426
24796,validation_extract,ML00002150_frag_8,ML00002150,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.302629
24797,validation_extract,ML00002150_frag_9,ML00002150,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.302824
24798,validation_extract,ML00002150_frag_10,ML00002150,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.303022
24799,validation_extract,ML00007926_frag_0,ML00007926,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.363533
24800,validation_extract,ML00007926_frag_1,ML00007926,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.363709
24801,validation_extract,ML00007926_frag_2,ML00007926,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.363864
24802,validation_extract,ML00003286_frag_0,ML00003286,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.393338
24803,validation_extract,ML00003286_frag_1,ML00003286,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.393548
24804,validation_extract,ML00003286_frag_2,ML00003286,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.393744
24805,validation_extract,ML00003286_frag_3,ML00003286,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.393938
24806,validation_extract,ML00003286_frag_4,ML00003286,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.394124
24807,validation_extract,ML00003286_frag_5,ML00003286,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.394313
24808,validation_extract,ML00003286_frag_6,ML00003286,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.394500
24809,validation_extract,ML00003286_frag_7,ML00003286,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.394683
24810,validation_extract,ML00003286_frag_8,ML00003286,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:30.394879
24811,validation_extract,ML00003286_frag_9,ML00003286,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC#C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.395240
24812,validation_extract,ML00003286_frag_10,ML00003286,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.395442
24813,validation_extract,ML00003286_frag_11,ML00003286,,13,[13*]OC(=O)Cc1ccccn1,*OC(=O)Cc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:30.395746
24814,validation_extract,ML00003286_frag_12,ML00003286,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.395934
24815,validation_extract,ML00008339_frag_0,ML00008339,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.461741
24816,validation_extract,ML00008339_frag_1,ML00008339,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.461916
24817,validation_extract,ML00008339_frag_2,ML00008339,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.462065
24818,validation_extract,ML00008339_frag_3,ML00008339,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.462212
24819,validation_extract,ML00010185_frag_0,ML00010185,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.492830
24820,validation_extract,ML00010185_frag_1,ML00010185,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.493023
24821,validation_extract,ML00004988_frag_0,ML00004988,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.519496
24822,validation_extract,ML00004988_frag_1,ML00004988,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.519787
24823,validation_extract,ML00004988_frag_2,ML00004988,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.520062
24824,validation_extract,ML00004988_frag_3,ML00004988,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.520328
24825,validation_extract,ML00004988_frag_4,ML00004988,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.520593
24826,validation_extract,ML00004988_frag_5,ML00004988,,7,[7*]NOCOCCOC,*NOCOCCOC,True,1,True,SINGLE,2026-03-19 06:57:30.520931
24827,validation_extract,ML00004988_frag_6,ML00004988,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.521195
24828,validation_extract,ML00004988_frag_7,ML00004988,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.521459
24829,validation_extract,ML00004988_frag_8,ML00004988,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.521717
24830,validation_extract,ML00004988_frag_9,ML00004988,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCSC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCSC,True,1,True,SINGLE,2026-03-19 06:57:30.522420
24831,validation_extract,ML00004988_frag_10,ML00004988,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.522697
24832,validation_extract,ML00004988_frag_11,ML00004988,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:30.523106
24833,validation_extract,ML00004988_frag_12,ML00004988,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.523376
24834,validation_extract,ML00008012_frag_0,ML00008012,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.582456
24835,validation_extract,ML00002900_frag_0,ML00002900,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.605210
24836,validation_extract,ML00002900_frag_1,ML00002900,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.605449
24837,validation_extract,ML00002900_frag_2,ML00002900,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.605677
24838,validation_extract,ML00002900_frag_3,ML00002900,,7,[7*]=NOC(=O)NCCCCC,*=NOC(=O)NCCCCC,True,1,True,DOUBLE,2026-03-19 06:57:30.605983
24839,validation_extract,ML00002900_frag_4,ML00002900,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.606196
24840,validation_extract,ML00002900_frag_5,ML00002900,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.606403
24841,validation_extract,ML00002900_frag_6,ML00002900,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:30.606622
24842,validation_extract,ML00002900_frag_7,ML00002900,,11,[11*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCCCC)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCCCC)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.607066
24843,validation_extract,ML00002900_frag_8,ML00002900,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.607282
24844,validation_extract,ML00002900_frag_9,ML00002900,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.607488
24845,validation_extract,ML00002900_frag_10,ML00002900,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.607691
24846,validation_extract,ML00005880_frag_0,ML00005880,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.661394
24847,validation_extract,ML00005880_frag_1,ML00005880,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.661628
24848,validation_extract,ML00005880_frag_2,ML00005880,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.661848
24849,validation_extract,ML00005880_frag_3,ML00005880,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.662057
24850,validation_extract,ML00005880_frag_4,ML00005880,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.662271
24851,validation_extract,ML00005880_frag_5,ML00005880,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.662474
24852,validation_extract,ML00005880_frag_6,ML00005880,,10,[10*]OCCNCCCc1cnc2ccccc2c1,*OCCNCCCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:30.662875
24853,validation_extract,ML00005880_frag_7,ML00005880,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.663234
24854,validation_extract,ML00005880_frag_8,ML00005880,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.663442
24855,validation_extract,ML00005880_frag_9,ML00005880,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.663645
24856,validation_extract,ML00005880_frag_10,ML00005880,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.663846
24857,validation_extract,ML00000894_frag_0,ML00000894,CHEMBL376906,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.719045
24858,validation_extract,ML00000894_frag_1,ML00000894,CHEMBL376906,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.719300
24859,validation_extract,ML00000894_frag_2,ML00000894,CHEMBL376906,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.719542
24860,validation_extract,ML00000894_frag_3,ML00000894,CHEMBL376906,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.719776
24861,validation_extract,ML00000894_frag_4,ML00000894,CHEMBL376906,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.720008
24862,validation_extract,ML00000894_frag_5,ML00000894,CHEMBL376906,7,[7*]NC(=O)CCC1=CC2=Cc3c(C)cc(C)n3[B-](F)(F)[N+]2=C1,*NC(=O)CCC1=CC2=Cc3c(C)cc(C)n3[B-](F)(F)[N+]2=C1,True,1,True,SINGLE,2026-03-19 06:57:30.720510
24863,validation_extract,ML00000894_frag_6,ML00000894,CHEMBL376906,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.720752
24864,validation_extract,ML00000894_frag_7,ML00000894,CHEMBL376906,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.720984
24865,validation_extract,ML00000894_frag_8,ML00000894,CHEMBL376906,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.721212
24866,validation_extract,ML00000894_frag_9,ML00000894,CHEMBL376906,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.721597
24867,validation_extract,ML00000894_frag_10,ML00000894,CHEMBL376906,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.721832
24868,validation_extract,ML00000894_frag_11,ML00000894,CHEMBL376906,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:30.722202
24869,validation_extract,ML00000894_frag_12,ML00000894,CHEMBL376906,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.722436
24870,validation_extract,ML00010511_frag_0,ML00010511,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.782996
24871,validation_extract,ML00010511_frag_1,ML00010511,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.783203
24872,validation_extract,ML00007396_frag_0,ML00007396,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.808219
24873,validation_extract,ML00007396_frag_1,ML00007396,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.808399
24874,validation_extract,ML00004814_frag_0,ML00004814,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.835411
24875,validation_extract,ML00004814_frag_1,ML00004814,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.835671
24876,validation_extract,ML00004814_frag_2,ML00004814,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.835914
24877,validation_extract,ML00004814_frag_3,ML00004814,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.836154
24878,validation_extract,ML00004814_frag_4,ML00004814,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.836394
24879,validation_extract,ML00004814_frag_5,ML00004814,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.836633
24880,validation_extract,ML00004814_frag_6,ML00004814,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.836867
24881,validation_extract,ML00004814_frag_7,ML00004814,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.837106
24882,validation_extract,ML00004814_frag_8,ML00004814,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:30.837356
24883,validation_extract,ML00004814_frag_9,ML00004814,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.837755
24884,validation_extract,ML00004814_frag_10,ML00004814,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.837997
24885,validation_extract,ML00004814_frag_11,ML00004814,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c2)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c2)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:30.838694
24886,validation_extract,ML00004814_frag_12,ML00004814,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.838946
24887,validation_extract,ML00001708_frag_0,ML00001708,CHEMBL1095164,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.900940
24888,validation_extract,ML00001708_frag_1,ML00001708,CHEMBL1095164,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.901109
24889,validation_extract,ML00001708_frag_2,ML00001708,CHEMBL1095164,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:30.901281
24890,validation_extract,ML00001708_frag_3,ML00001708,CHEMBL1095164,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.901437
24891,validation_extract,ML00001708_frag_4,ML00001708,CHEMBL1095164,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.901585
24892,validation_extract,ML00004163_frag_0,ML00004163,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:30.937544
24893,validation_extract,ML00004163_frag_1,ML00004163,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.937768
24894,validation_extract,ML00004163_frag_2,ML00004163,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.937971
24895,validation_extract,ML00004163_frag_3,ML00004163,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.938169
24896,validation_extract,ML00004163_frag_4,ML00004163,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.938362
24897,validation_extract,ML00004163_frag_5,ML00004163,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.938558
24898,validation_extract,ML00004163_frag_6,ML00004163,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.938750
24899,validation_extract,ML00004163_frag_7,ML00004163,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.938944
24900,validation_extract,ML00004163_frag_8,ML00004163,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:30.939134
24901,validation_extract,ML00004163_frag_9,ML00004163,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)CC(=O)NC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)CC(=O)NC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:30.939527
24902,validation_extract,ML00004163_frag_10,ML00004163,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.939731
24903,validation_extract,ML00004163_frag_11,ML00004163,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:30.940075
24904,validation_extract,ML00004163_frag_12,ML00004163,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:30.940274
24905,validation_extract,ML00002158_frag_0,ML00002158,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:31.001688
24906,validation_extract,ML00002158_frag_1,ML00002158,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.001935
24907,validation_extract,ML00002158_frag_2,ML00002158,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.002154
24908,validation_extract,ML00002158_frag_3,ML00002158,,7,[7*]=NOCC#Cc1ccc2[nH]ccc2c1,*=NOCC#Cc1ccc2[nH]ccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:31.002568
24909,validation_extract,ML00002158_frag_4,ML00002158,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.002786
24910,validation_extract,ML00002158_frag_5,ML00002158,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.002994
24911,validation_extract,ML00002158_frag_6,ML00002158,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:31.003206
24912,validation_extract,ML00002158_frag_7,ML00002158,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:31.003576
24913,validation_extract,ML00002158_frag_8,ML00002158,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.003793
24914,validation_extract,ML00002158_frag_9,ML00002158,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:31.004002
24915,validation_extract,ML00002158_frag_10,ML00002158,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.004207
24916,validation_extract,ML00005794_frag_0,ML00005794,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:31.067302
24917,validation_extract,ML00005794_frag_1,ML00005794,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.067533
24918,validation_extract,ML00005794_frag_2,ML00005794,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:31.067750
24919,validation_extract,ML00005794_frag_3,ML00005794,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:31.067966
24920,validation_extract,ML00005794_frag_4,ML00005794,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.068174
24921,validation_extract,ML00005794_frag_5,ML00005794,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:31.068389
24922,validation_extract,ML00005794_frag_6,ML00005794,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.068599
24923,validation_extract,ML00005794_frag_7,ML00005794,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.068813
24924,validation_extract,ML00005794_frag_8,ML00005794,,10,[10*]OC/C=N/Nc1ccccn1,*OC/C=N/Nc1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:31.069176
24925,validation_extract,ML00005794_frag_9,ML00005794,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:31.069554
24926,validation_extract,ML00005794_frag_10,ML00005794,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.069778
24927,validation_extract,ML00005794_frag_11,ML00005794,,13,[13*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:31.070147
24928,validation_extract,ML00005794_frag_12,ML00005794,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.070370
24929,validation_extract,ML00003766_frag_0,ML00003766,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:31.141182
24930,validation_extract,ML00003766_frag_1,ML00003766,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.141393
24931,validation_extract,ML00003766_frag_2,ML00003766,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:31.141586
24932,validation_extract,ML00003766_frag_3,ML00003766,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:31.141778
24933,validation_extract,ML00003766_frag_4,ML00003766,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.141966
24934,validation_extract,ML00003766_frag_5,ML00003766,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:31.142157
24935,validation_extract,ML00003766_frag_6,ML00003766,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.142342
24936,validation_extract,ML00003766_frag_7,ML00003766,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.142528
24937,validation_extract,ML00003766_frag_8,ML00003766,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:31.142729
24938,validation_extract,ML00003766_frag_9,ML00003766,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:31.143076
24939,validation_extract,ML00003766_frag_10,ML00003766,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.143270
24940,validation_extract,ML00003766_frag_11,ML00003766,,13,[13*]OC(=O)Cc1ccccc1,*OC(=O)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:31.143580
24941,validation_extract,ML00003766_frag_12,ML00003766,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.143771
24942,validation_extract,ML00004287_frag_0,ML00004287,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:31.205130
24943,validation_extract,ML00004287_frag_1,ML00004287,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.205384
24944,validation_extract,ML00004287_frag_2,ML00004287,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.205623
24945,validation_extract,ML00004287_frag_3,ML00004287,,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:31.205825
24946,validation_extract,ML00004287_frag_4,ML00004287,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.206023
24947,validation_extract,ML00004287_frag_5,ML00004287,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.206219
24948,validation_extract,ML00004287_frag_6,ML00004287,,10,[10*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:31.206424
24949,validation_extract,ML00004287_frag_7,ML00004287,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:31.206774
24950,validation_extract,ML00004287_frag_8,ML00004287,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.206976
24951,validation_extract,ML00004287_frag_9,ML00004287,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.207174
24952,validation_extract,ML00003117_frag_0,ML00003117,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:31.258806
24953,validation_extract,ML00003117_frag_1,ML00003117,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.259032
24954,validation_extract,ML00003117_frag_2,ML00003117,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:31.259240
24955,validation_extract,ML00003117_frag_3,ML00003117,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.259472
24956,validation_extract,ML00003117_frag_4,ML00003117,,7,[7*]=NC(C)=O,*=NC(C)=O,True,1,True,DOUBLE,2026-03-19 06:57:31.259716
24957,validation_extract,ML00003117_frag_5,ML00003117,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.259918
24958,validation_extract,ML00003117_frag_6,ML00003117,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.260118
24959,validation_extract,ML00003117_frag_7,ML00003117,,11,[11*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:31.260509
24960,validation_extract,ML00003117_frag_8,ML00003117,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.260712
24961,validation_extract,ML00003117_frag_9,ML00003117,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:31.260914
24962,validation_extract,ML00003117_frag_10,ML00003117,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.261111
24963,validation_extract,ML00007515_frag_0,ML00007515,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.463157
24964,validation_extract,ML00007515_frag_1,ML00007515,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.463338
24965,validation_extract,ML00007515_frag_2,ML00007515,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.463558
24966,validation_extract,ML00007515_frag_3,ML00007515,,14,[14*]C(C)C,*C(C)C,True,1,True,SINGLE,2026-03-19 06:57:31.463751
24967,validation_extract,ML00007515_frag_4,ML00007515,,15,[15*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:31.463925
24968,validation_extract,ML00007264_frag_0,ML00007264,,3,[3*]C(C)(C)Br,*C(C)(C)Br,True,1,True,SINGLE,2026-03-19 06:57:31.971702
24969,validation_extract,ML00007264_frag_1,ML00007264,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.972241
24970,validation_extract,ML00007264_frag_2,ML00007264,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:31.972545
24971,validation_extract,ML00007264_frag_3,ML00007264,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:31.972782
24972,validation_extract,ML00007264_frag_4,ML00007264,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:31.973183
24973,validation_extract,ML00007526_frag_0,ML00007526,,3,[3*][C@@H](O)C[C@@H](C)/C=C/C/C=C\C,*[C@@H](O)C[C@@H](C)/C=C/C/C=C\C,True,1,True,SINGLE,2026-03-19 06:57:32.291026
24974,validation_extract,ML00007526_frag_1,ML00007526,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:32.291224
24975,validation_extract,ML00007526_frag_2,ML00007526,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:32.291393
24976,validation_extract,ML00007526_frag_3,ML00007526,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:32.291554
24977,validation_extract,ML00007525_frag_0,ML00007525,,3,[3*][C@@H](O)C[C@@H](C)/C=C\C/C=C/C,*[C@@H](O)C[C@@H](C)/C=C\C/C=C/C,True,1,True,SINGLE,2026-03-19 06:57:32.370881
24978,validation_extract,ML00007525_frag_1,ML00007525,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:32.371079
24979,validation_extract,ML00007525_frag_2,ML00007525,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:32.371247
24980,validation_extract,ML00007525_frag_3,ML00007525,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:32.371412
24981,validation_extract,ML00008722_frag_0,ML00008722,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:32.402293
24982,validation_extract,ML00008722_frag_1,ML00008722,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:32.402470
24983,validation_extract,ML00007265_frag_0,ML00007265,,3,[3*]C(C)(C)Br,*C(C)(C)Br,True,1,True,SINGLE,2026-03-19 06:57:33.321838
24984,validation_extract,ML00007265_frag_1,ML00007265,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:33.322362
24985,validation_extract,ML00007265_frag_2,ML00007265,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:33.322778
24986,validation_extract,ML00007265_frag_3,ML00007265,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:33.323121
24987,validation_extract,ML00007265_frag_4,ML00007265,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:33.323341
24988,validation_extract,ML00000622_frag_0,ML00000622,CHEMBL1257966,3,[3*][C@](C)(O)CCC=C(C)C,*[C@](C)(O)CCC=C(C)C,True,1,True,SINGLE,2026-03-19 06:57:33.972096
24989,validation_extract,ML00000622_frag_1,ML00000622,CHEMBL1257966,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:33.972278
24990,validation_extract,ML00000622_frag_2,ML00000622,CHEMBL1257966,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:33.972445
24991,validation_extract,ML00006829_frag_0,ML00006829,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.209001
24992,validation_extract,ML00006829_frag_1,ML00006829,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.209204
24993,validation_extract,ML00006829_frag_2,ML00006829,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.209422
24994,validation_extract,ML00006829_frag_3,ML00006829,,14,[14*]C(C)C,*C(C)C,True,1,True,SINGLE,2026-03-19 06:57:35.209613
24995,validation_extract,ML00010639_frag_0,ML00010639,,3,[3*]C=C(C)C,*C=C(C)C,True,1,True,SINGLE,2026-03-19 06:57:35.470307
24996,validation_extract,ML00010639_frag_1,ML00010639,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:35.470505
24997,validation_extract,ML00010639_frag_2,ML00010639,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:35.470701
24998,validation_extract,ML00010639_frag_3,ML00010639,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:35.470882
24999,validation_extract,ML00010639_frag_4,ML00010639,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.471115
25000,validation_extract,ML00010639_frag_5,ML00010639,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.471315
25001,validation_extract,ML00007318_frag_0,ML00007318,,3,[3*]C(C)(C)Br,*C(C)(C)Br,True,1,True,SINGLE,2026-03-19 06:57:35.810951
25002,validation_extract,ML00007318_frag_1,ML00007318,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.811159
25003,validation_extract,ML00007318_frag_2,ML00007318,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:35.811349
25004,validation_extract,ML00007318_frag_3,ML00007318,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:35.811527
25005,validation_extract,ML00007318_frag_4,ML00007318,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:35.811698
25006,validation_extract,ML00006845_frag_0,ML00006845,,3,[3*][C@H](C)/C=C/CCC,*[C@H](C)/C=C/CCC,True,1,True,SINGLE,2026-03-19 06:57:36.359459
25007,validation_extract,ML00006845_frag_1,ML00006845,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:36.359635
25008,validation_extract,ML00006845_frag_2,ML00006845,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:36.359812
25009,validation_extract,ML00006845_frag_3,ML00006845,,8,[8*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:36.359980
25010,validation_extract,ML00006845_frag_4,ML00006845,,13,[13*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:36.360134
25011,validation_extract,ML00006845_frag_5,ML00006845,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:36.360290
25012,validation_extract,ML00007278_frag_0,ML00007278,,3,[3*]C(=C)C,*C(=C)C,True,1,True,SINGLE,2026-03-19 06:57:36.898728
25013,validation_extract,ML00007278_frag_1,ML00007278,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:36.898907
25014,validation_extract,ML00007278_frag_2,ML00007278,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:36.899066
25015,validation_extract,ML00007278_frag_3,ML00007278,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:36.899230
25016,validation_extract,ML00007278_frag_4,ML00007278,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:36.899395
25017,validation_extract,ML00000625_frag_0,ML00000625,CHEMBL1257967,3,[3*]C(C)(C)Br,*C(C)(C)Br,True,1,True,SINGLE,2026-03-19 06:57:37.041267
25018,validation_extract,ML00000625_frag_1,ML00000625,CHEMBL1257967,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:37.041475
25019,validation_extract,ML00000625_frag_2,ML00000625,CHEMBL1257967,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:37.041638
25020,validation_extract,ML00000625_frag_3,ML00000625,CHEMBL1257967,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:37.041810
25021,validation_extract,ML00000625_frag_4,ML00000625,CHEMBL1257967,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:37.042092
25022,validation_extract,ML00007524_frag_0,ML00007524,,3,[3*][C@@H](O)C[C@@H](C)/C=C/C/C=C/C,*[C@@H](O)C[C@@H](C)/C=C/C/C=C/C,True,1,True,SINGLE,2026-03-19 06:57:37.235598
25023,validation_extract,ML00007524_frag_1,ML00007524,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:37.235814
25024,validation_extract,ML00007524_frag_2,ML00007524,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:37.236110
25025,validation_extract,ML00007524_frag_3,ML00007524,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:37.236323
25026,validation_extract,ML00002101_frag_0,ML00002101,CHEMBL2441613,3,[3*]C(C)(C)Br,*C(C)(C)Br,True,1,True,SINGLE,2026-03-19 06:57:37.390905
25027,validation_extract,ML00002101_frag_1,ML00002101,CHEMBL2441613,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:37.391305
25028,validation_extract,ML00002101_frag_2,ML00002101,CHEMBL2441613,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:37.391506
25029,validation_extract,ML00002101_frag_3,ML00002101,CHEMBL2441613,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:37.391674
25030,validation_extract,ML00002101_frag_4,ML00002101,CHEMBL2441613,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:37.391866
25031,validation_extract,ML00007162_frag_0,ML00007162,,3,[3*][C@](C)(O)CCC=C(C)C,*[C@](C)(O)CCC=C(C)C,True,1,True,SINGLE,2026-03-19 06:57:38.065069
25032,validation_extract,ML00007162_frag_1,ML00007162,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:38.065254
25033,validation_extract,ML00007162_frag_2,ML00007162,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:38.065422
25034,validation_extract,ML00007763_frag_0,ML00007763,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:38.117147
25035,validation_extract,ML00008029_frag_0,ML00008029,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:38.729646
25036,validation_extract,ML00007251_frag_0,ML00007251,,3,[3*]C(C)(C)O,*C(C)(C)O,True,1,True,SINGLE,2026-03-19 06:57:39.205944
25037,validation_extract,ML00007251_frag_1,ML00007251,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:39.206148
25038,validation_extract,ML00007251_frag_2,ML00007251,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:39.206341
25039,validation_extract,ML00007250_frag_0,ML00007250,,3,[3*]C(C)(C)O,*C(C)(C)O,True,1,True,SINGLE,2026-03-19 06:57:39.243962
25040,validation_extract,ML00007250_frag_1,ML00007250,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:39.244157
25041,validation_extract,ML00007250_frag_2,ML00007250,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:39.244350
25042,validation_extract,ML00007279_frag_0,ML00007279,,3,[3*]C(=C)C,*C(=C)C,True,1,True,SINGLE,2026-03-19 06:57:40.659090
25043,validation_extract,ML00007279_frag_1,ML00007279,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:40.659431
25044,validation_extract,ML00007279_frag_2,ML00007279,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:40.659690
25045,validation_extract,ML00007279_frag_3,ML00007279,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:40.659899
25046,validation_extract,ML00007279_frag_4,ML00007279,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:40.660088
25047,validation_extract,ML00007465_frag_0,ML00007465,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.254504
25048,validation_extract,ML00007465_frag_1,ML00007465,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.254976
25049,validation_extract,ML00007465_frag_2,ML00007465,,4,[4*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:41.255230
25050,validation_extract,ML00007465_frag_3,ML00007465,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.255773
25051,validation_extract,ML00007465_frag_4,ML00007465,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.256229
25052,validation_extract,ML00007403_frag_0,ML00007403,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.402167
25053,validation_extract,ML00007403_frag_1,ML00007403,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:41.402390
25054,validation_extract,ML00007403_frag_2,ML00007403,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:41.402598
25055,validation_extract,ML00007403_frag_3,ML00007403,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:41.402793
25056,validation_extract,ML00007403_frag_4,ML00007403,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:41.403047
25057,validation_extract,ML00007403_frag_5,ML00007403,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.403262
25058,validation_extract,ML00010827_frag_0,ML00010827,,3,[3*]C=C(C)C,*C=C(C)C,True,1,True,SINGLE,2026-03-19 06:57:41.550002
25059,validation_extract,ML00010827_frag_1,ML00010827,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:41.550209
25060,validation_extract,ML00010827_frag_2,ML00010827,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:41.550407
25061,validation_extract,ML00010827_frag_3,ML00010827,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:41.550593
25062,validation_extract,ML00010827_frag_4,ML00010827,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:41.550832
25063,validation_extract,ML00010827_frag_5,ML00010827,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:41.551036
25064,validation_extract,ML00007938_frag_0,ML00007938,,12,[12*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:41.685185
25065,validation_extract,ML00003497_frag_0,ML00003497,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:42.255420
25066,validation_extract,ML00003497_frag_1,ML00003497,,4,[4*]CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:42.255819
25067,validation_extract,ML00003497_frag_2,ML00003497,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:42.256040
25068,validation_extract,ML00003497_frag_3,ML00003497,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:42.256247
25069,validation_extract,ML00003497_frag_4,ML00003497,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:42.256445
25070,validation_extract,ML00003497_frag_5,ML00003497,,13,[13*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:42.256691
25071,validation_extract,ML00003497_frag_6,ML00003497,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:42.256887
25072,validation_extract,ML00007506_frag_0,ML00007506,,3,[3*][C@@H](O)C[C@@H](C)/C=C/C/C=C/C,*[C@@H](O)C[C@@H](C)/C=C/C/C=C/C,True,1,True,SINGLE,2026-03-19 06:57:42.892990
25073,validation_extract,ML00007506_frag_1,ML00007506,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:42.893183
25074,validation_extract,ML00007506_frag_2,ML00007506,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:42.893349
25075,validation_extract,ML00007506_frag_3,ML00007506,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:42.893509
25076,validation_extract,ML00007277_frag_0,ML00007277,,3,[3*]C(=C)C,*C(=C)C,True,1,True,SINGLE,2026-03-19 06:57:42.981712
25077,validation_extract,ML00007277_frag_1,ML00007277,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:42.981909
25078,validation_extract,ML00007277_frag_2,ML00007277,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:42.982082
25079,validation_extract,ML00007277_frag_3,ML00007277,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:42.982246
25080,validation_extract,ML00007277_frag_4,ML00007277,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:42.982411
25081,validation_extract,ML00000987_frag_0,ML00000987,CHEMBL1081435,3,[3*]C(C)(C)Br,*C(C)(C)Br,True,1,True,SINGLE,2026-03-19 06:57:43.317656
25082,validation_extract,ML00000987_frag_1,ML00000987,CHEMBL1081435,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.317852
25083,validation_extract,ML00000987_frag_2,ML00000987,CHEMBL1081435,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.318042
25084,validation_extract,ML00007543_frag_0,ML00007543,,3,[3*][C@@H](O)C[C@@H](C)/C=C\C/C=C\C,*[C@@H](O)C[C@@H](C)/C=C\C/C=C\C,True,1,True,SINGLE,2026-03-19 06:57:43.373139
25085,validation_extract,ML00007543_frag_1,ML00007543,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.373333
25086,validation_extract,ML00007543_frag_2,ML00007543,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.373497
25087,validation_extract,ML00007543_frag_3,ML00007543,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.373659
25088,validation_extract,ML00007402_frag_0,ML00007402,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.474034
25089,validation_extract,ML00007402_frag_1,ML00007402,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.474228
25090,validation_extract,ML00007402_frag_2,ML00007402,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:43.474427
25091,validation_extract,ML00007402_frag_3,ML00007402,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:43.474615
25092,validation_extract,ML00007402_frag_4,ML00007402,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:43.474860
25093,validation_extract,ML00007402_frag_5,ML00007402,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.475067
25094,validation_extract,ML00007249_frag_0,ML00007249,,3,[3*]C(C)(C)O,*C(C)(C)O,True,1,True,SINGLE,2026-03-19 06:57:43.547480
25095,validation_extract,ML00007249_frag_1,ML00007249,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.547669
25096,validation_extract,ML00007249_frag_2,ML00007249,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.547855
25097,validation_extract,ML00007249_frag_3,ML00007249,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:43.548018
25098,validation_extract,ML00006839_frag_0,ML00006839,,3,[3*][C@H](C)/C=C/CCC,*[C@H](C)/C=C/CCC,True,1,True,SINGLE,2026-03-19 06:57:43.626898
25099,validation_extract,ML00006839_frag_1,ML00006839,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.627085
25100,validation_extract,ML00006839_frag_2,ML00006839,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.627247
25101,validation_extract,ML00006839_frag_3,ML00006839,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.627396
25102,validation_extract,ML00006839_frag_4,ML00006839,,13,[13*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:57:43.627551
25103,validation_extract,ML00006839_frag_5,ML00006839,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.627700
25104,validation_extract,ML00007258_frag_0,ML00007258,,3,[3*]C(C)(C)O,*C(C)(C)O,True,1,True,SINGLE,2026-03-19 06:57:43.701768
25105,validation_extract,ML00007258_frag_1,ML00007258,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.701956
25106,validation_extract,ML00007258_frag_2,ML00007258,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.702123
25107,validation_extract,ML00007258_frag_3,ML00007258,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:43.702285
25108,validation_extract,ML00007258_frag_4,ML00007258,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.702448
25109,validation_extract,ML00007388_frag_0,ML00007388,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.737719
25110,validation_extract,ML00007388_frag_1,ML00007388,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:43.737902
25111,validation_extract,ML00007388_frag_2,ML00007388,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:43.738088
25112,validation_extract,ML00007388_frag_3,ML00007388,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:43.738260
25113,validation_extract,ML00007388_frag_4,ML00007388,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:43.738487
25114,validation_extract,ML00007388_frag_5,ML00007388,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:43.738682
25115,validation_extract,ML00001754_frag_0,ML00001754,CHEMBL1081114,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.212615
25116,validation_extract,ML00001754_frag_1,ML00001754,CHEMBL1081114,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.212791
25117,validation_extract,ML00001754_frag_2,ML00001754,CHEMBL1081114,4,[4*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:44.212959
25118,validation_extract,ML00001754_frag_3,ML00001754,CHEMBL1081114,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.213121
25119,validation_extract,ML00001754_frag_4,ML00001754,CHEMBL1081114,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.213287
25120,validation_extract,ML00002021_frag_0,ML00002021,CHEMBL1081434,3,[3*]C(=C)C,*C(=C)C,True,1,True,SINGLE,2026-03-19 06:57:44.254733
25121,validation_extract,ML00002021_frag_1,ML00002021,CHEMBL1081434,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.254916
25122,validation_extract,ML00002021_frag_2,ML00002021,CHEMBL1081434,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.255094
25123,validation_extract,ML00010824_frag_0,ML00010824,,3,[3*]C=C(C)C,*C=C(C)C,True,1,True,SINGLE,2026-03-19 06:57:44.493024
25124,validation_extract,ML00010824_frag_1,ML00010824,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:44.493233
25125,validation_extract,ML00010824_frag_2,ML00010824,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:44.493432
25126,validation_extract,ML00010824_frag_3,ML00010824,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:44.493618
25127,validation_extract,ML00010824_frag_4,ML00010824,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:44.493862
25128,validation_extract,ML00010824_frag_5,ML00010824,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.494076
25129,validation_extract,ML00007505_frag_0,ML00007505,,3,[3*][C@@H](O)C[C@@H](C)/C=C/C/C=C/C,*[C@@H](O)C[C@@H](C)/C=C/C/C=C/C,True,1,True,SINGLE,2026-03-19 06:57:44.610082
25130,validation_extract,ML00007505_frag_1,ML00007505,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:44.610277
25131,validation_extract,ML00007505_frag_2,ML00007505,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:44.610445
25132,validation_extract,ML00007505_frag_3,ML00007505,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.610606
25133,validation_extract,ML00007405_frag_0,ML00007405,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.660245
25134,validation_extract,ML00007405_frag_1,ML00007405,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:44.660436
25135,validation_extract,ML00007405_frag_2,ML00007405,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:44.660628
25136,validation_extract,ML00007405_frag_3,ML00007405,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:44.660808
25137,validation_extract,ML00007405_frag_4,ML00007405,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:44.661041
25138,validation_extract,ML00007405_frag_5,ML00007405,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:44.661240
25139,validation_extract,ML00007245_frag_0,ML00007245,,3,[3*]C(=C)C,*C(=C)C,True,1,True,SINGLE,2026-03-19 06:57:45.146421
25140,validation_extract,ML00007245_frag_1,ML00007245,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.146607
25141,validation_extract,ML00007245_frag_2,ML00007245,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.146778
25142,validation_extract,ML00007245_frag_3,ML00007245,,7,[7*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:57:45.146940
25143,validation_extract,ML00006694_frag_0,ML00006694,,6,[6*]=NOC(=O)COc1cccc([N+](=O)[O-])c1,*=NOC(=O)COc1cccc([N+](=O)[O-])c1,True,1,True,DOUBLE,2026-03-19 06:57:45.279685
25144,validation_extract,ML00009007_frag_0,ML00009007,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:45.304190
25145,validation_extract,ML00009007_frag_1,ML00009007,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.304393
25146,validation_extract,ML00009007_frag_2,ML00009007,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.304588
25147,validation_extract,ML00009007_frag_3,ML00009007,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.304772
25148,validation_extract,ML00009007_frag_4,ML00009007,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.304950
25149,validation_extract,ML00009007_frag_5,ML00009007,,12,[12*]CCN(CC)CC,*CCN(CC)CC,True,1,True,SINGLE,2026-03-19 06:57:45.305193
25150,validation_extract,ML00009007_frag_6,ML00009007,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.305529
25151,validation_extract,ML00009007_frag_7,ML00009007,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.305714
25152,validation_extract,ML00009007_frag_8,ML00009007,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.305889
25153,validation_extract,ML00008180_frag_0,ML00008180,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.353906
25154,validation_extract,ML00004427_frag_0,ML00004427,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:45.379362
25155,validation_extract,ML00004427_frag_1,ML00004427,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:45.379805
25156,validation_extract,ML00004427_frag_2,ML00004427,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.380068
25157,validation_extract,ML00004427_frag_3,ML00004427,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.380322
25158,validation_extract,ML00004427_frag_4,ML00004427,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.380572
25159,validation_extract,ML00004427_frag_5,ML00004427,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:45.380941
25160,validation_extract,ML00004427_frag_6,ML00004427,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:45.381521
25161,validation_extract,ML00004427_frag_7,ML00004427,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.381774
25162,validation_extract,ML00004427_frag_8,ML00004427,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.382015
25163,validation_extract,ML00004894_frag_0,ML00004894,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:45.450214
25164,validation_extract,ML00004894_frag_1,ML00004894,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:45.450643
25165,validation_extract,ML00004894_frag_2,ML00004894,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.450899
25166,validation_extract,ML00004894_frag_3,ML00004894,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.451141
25167,validation_extract,ML00004894_frag_4,ML00004894,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.451380
25168,validation_extract,ML00004894_frag_5,ML00004894,,12,[12*]CCOS(=O)(=O)c1ccc(C)cc1,*CCOS(=O)(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:57:45.451766
25169,validation_extract,ML00004894_frag_6,ML00004894,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.452285
25170,validation_extract,ML00004894_frag_7,ML00004894,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.452531
25171,validation_extract,ML00004894_frag_8,ML00004894,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.452764
25172,validation_extract,ML00008457_frag_0,ML00008457,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:45.503228
25173,validation_extract,ML00002288_frag_0,ML00002288,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.539313
25174,validation_extract,ML00002288_frag_1,ML00002288,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.539563
25175,validation_extract,ML00002288_frag_2,ML00002288,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.539784
25176,validation_extract,ML00002288_frag_3,ML00002288,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:45.540025
25177,validation_extract,ML00002288_frag_4,ML00002288,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.540592
25178,validation_extract,ML00002288_frag_5,ML00002288,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:45.540827
25179,validation_extract,ML00002288_frag_6,ML00002288,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:45.541075
25180,validation_extract,ML00001172_frag_0,ML00001172,CHEMBL328208,3,[3*]c1ccc2c(c1)nc(C)n2C,*c1ccc2c(c1)nc(C)n2C,True,1,True,SINGLE,2026-03-19 06:57:45.584393
25181,validation_extract,ML00001172_frag_1,ML00001172,CHEMBL328208,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.584589
25182,validation_extract,ML00001172_frag_2,ML00001172,CHEMBL328208,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.584769
25183,validation_extract,ML00001172_frag_3,ML00001172,CHEMBL328208,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.584941
25184,validation_extract,ML00001172_frag_4,ML00001172,CHEMBL328208,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.585104
25185,validation_extract,ML00001172_frag_5,ML00001172,CHEMBL328208,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.585271
25186,validation_extract,ML00001172_frag_6,ML00001172,CHEMBL328208,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.585433
25187,validation_extract,ML00001172_frag_7,ML00001172,CHEMBL328208,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.585595
25188,validation_extract,ML00001172_frag_8,ML00001172,CHEMBL328208,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.585756
25189,validation_extract,ML00002322_frag_0,ML00002322,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.634187
25190,validation_extract,ML00002322_frag_1,ML00002322,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.634418
25191,validation_extract,ML00002322_frag_2,ML00002322,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.634628
25192,validation_extract,ML00002322_frag_3,ML00002322,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:45.634861
25193,validation_extract,ML00002322_frag_4,ML00002322,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.635422
25194,validation_extract,ML00002322_frag_5,ML00002322,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:45.635651
25195,validation_extract,ML00002322_frag_6,ML00002322,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:45.635890
25196,validation_extract,ML00010206_frag_0,ML00010206,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.679054
25197,validation_extract,ML00010206_frag_1,ML00010206,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.679239
25198,validation_extract,ML00010206_frag_2,ML00010206,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.679415
25199,validation_extract,ML00010206_frag_3,ML00010206,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:45.679593
25200,validation_extract,ML00010206_frag_4,ML00010206,,13,[13*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:45.679898
25201,validation_extract,ML00010206_frag_5,ML00010206,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:45.680074
25202,validation_extract,ML00010206_frag_6,ML00010206,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.680245
25203,validation_extract,ML00007499_frag_0,ML00007499,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:45.728553
25204,validation_extract,ML00007499_frag_1,ML00007499,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.728755
25205,validation_extract,ML00007499_frag_2,ML00007499,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.728929
25206,validation_extract,ML00007499_frag_3,ML00007499,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.729098
25207,validation_extract,ML00007499_frag_4,ML00007499,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.729267
25208,validation_extract,ML00007499_frag_5,ML00007499,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.729427
25209,validation_extract,ML00007499_frag_6,ML00007499,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.729584
25210,validation_extract,ML00006707_frag_0,ML00006707,,6,[6*]=NOC(=O)COc1ccccc1Cl,*=NOC(=O)COc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:45.777142
25211,validation_extract,ML00009622_frag_0,ML00009622,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.802070
25212,validation_extract,ML00009622_frag_1,ML00009622,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.802292
25213,validation_extract,ML00009622_frag_2,ML00009622,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.802494
25214,validation_extract,ML00009622_frag_3,ML00009622,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:45.802720
25215,validation_extract,ML00009622_frag_4,ML00009622,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.803242
25216,validation_extract,ML00009622_frag_5,ML00009622,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:45.803461
25217,validation_extract,ML00009622_frag_6,ML00009622,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.803658
25218,validation_extract,ML00009606_frag_0,ML00009606,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.861725
25219,validation_extract,ML00009606_frag_1,ML00009606,,4,[4*]CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:45.862130
25220,validation_extract,ML00009606_frag_2,ML00009606,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.862371
25221,validation_extract,ML00009606_frag_3,ML00009606,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.862585
25222,validation_extract,ML00009606_frag_4,ML00009606,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.862792
25223,validation_extract,ML00009606_frag_5,ML00009606,,13,[13*]O[C@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.863195
25224,validation_extract,ML00009606_frag_6,ML00009606,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.863402
25225,validation_extract,ML00009201_frag_0,ML00009201,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:45.907941
25226,validation_extract,ML00009201_frag_1,ML00009201,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.908143
25227,validation_extract,ML00009201_frag_2,ML00009201,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.908331
25228,validation_extract,ML00009201_frag_3,ML00009201,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.908514
25229,validation_extract,ML00009201_frag_4,ML00009201,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.908695
25230,validation_extract,ML00009201_frag_5,ML00009201,,12,[12*]CCNCC,*CCNCC,True,1,True,SINGLE,2026-03-19 06:57:45.908925
25231,validation_extract,ML00009201_frag_6,ML00009201,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:45.909345
25232,validation_extract,ML00009201_frag_7,ML00009201,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.909539
25233,validation_extract,ML00009201_frag_8,ML00009201,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.909725
25234,validation_extract,ML00007179_frag_0,ML00007179,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:45.971805
25235,validation_extract,ML00007179_frag_1,ML00007179,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.971999
25236,validation_extract,ML00007179_frag_2,ML00007179,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.972172
25237,validation_extract,ML00007179_frag_3,ML00007179,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.972337
25238,validation_extract,ML00007179_frag_4,ML00007179,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.972498
25239,validation_extract,ML00007179_frag_5,ML00007179,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:45.972656
25240,validation_extract,ML00007179_frag_6,ML00007179,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.972810
25241,validation_extract,ML00007179_frag_7,ML00007179,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:45.972963
25242,validation_extract,ML00007179_frag_8,ML00007179,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:45.973116
25243,validation_extract,ML00004167_frag_0,ML00004167,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.022163
25244,validation_extract,ML00004167_frag_1,ML00004167,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.022381
25245,validation_extract,ML00004167_frag_2,ML00004167,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.022584
25246,validation_extract,ML00004167_frag_3,ML00004167,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.022782
25247,validation_extract,ML00004167_frag_4,ML00004167,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.022975
25248,validation_extract,ML00004167_frag_5,ML00004167,,12,[12*]CCN(C)CCCN(C)C(=O)CNC,*CCN(C)CCCN(C)C(=O)CNC,True,1,True,SINGLE,2026-03-19 06:57:46.023302
25249,validation_extract,ML00004167_frag_6,ML00004167,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.023661
25250,validation_extract,ML00004167_frag_7,ML00004167,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.023858
25251,validation_extract,ML00004167_frag_8,ML00004167,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.024048
25252,validation_extract,ML00003060_frag_0,ML00003060,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.074005
25253,validation_extract,ML00003060_frag_1,ML00003060,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:46.074384
25254,validation_extract,ML00003060_frag_2,ML00003060,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.074625
25255,validation_extract,ML00003060_frag_3,ML00003060,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.074846
25256,validation_extract,ML00003060_frag_4,ML00003060,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.075053
25257,validation_extract,ML00003060_frag_5,ML00003060,,12,[12*]CC(OC)OC,*CC(OC)OC,True,1,True,SINGLE,2026-03-19 06:57:46.075311
25258,validation_extract,ML00003060_frag_6,ML00003060,,13,[13*]OC1OC(C)C(O)C(N(C)C(C)=O)C1O,*OC1OC(C)C(O)C(N(C)C(C)=O)C1O,True,1,True,SINGLE,2026-03-19 06:57:46.075660
25259,validation_extract,ML00003060_frag_7,ML00003060,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.075873
25260,validation_extract,ML00003060_frag_8,ML00003060,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.076075
25261,validation_extract,ML00007501_frag_0,ML00007501,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:46.126040
25262,validation_extract,ML00007501_frag_1,ML00007501,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.126246
25263,validation_extract,ML00007501_frag_2,ML00007501,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.126424
25264,validation_extract,ML00007501_frag_3,ML00007501,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.126591
25265,validation_extract,ML00007501_frag_4,ML00007501,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.126758
25266,validation_extract,ML00007501_frag_5,ML00007501,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.126923
25267,validation_extract,ML00007501_frag_6,ML00007501,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.127086
25268,validation_extract,ML00005663_frag_0,ML00005663,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.169866
25269,validation_extract,ML00005663_frag_1,ML00005663,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.170276
25270,validation_extract,ML00005663_frag_2,ML00005663,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.170510
25271,validation_extract,ML00005663_frag_3,ML00005663,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.170728
25272,validation_extract,ML00005663_frag_4,ML00005663,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.170941
25273,validation_extract,ML00005663_frag_5,ML00005663,,12,[12*]CCOc1ccc(OC)cc1,*CCOc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:57:46.171282
25274,validation_extract,ML00005663_frag_6,ML00005663,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.171654
25275,validation_extract,ML00005663_frag_7,ML00005663,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.171871
25276,validation_extract,ML00005663_frag_8,ML00005663,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.172081
25277,validation_extract,ML00000607_frag_0,ML00000607,CHEMBL92285,3,[3*]c1ccc2sc(C)nc2c1,*c1ccc2sc(C)nc2c1,True,1,True,SINGLE,2026-03-19 06:57:46.227200
25278,validation_extract,ML00000607_frag_1,ML00000607,CHEMBL92285,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.227396
25279,validation_extract,ML00000607_frag_2,ML00000607,CHEMBL92285,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.227581
25280,validation_extract,ML00000607_frag_3,ML00000607,CHEMBL92285,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.227755
25281,validation_extract,ML00000607_frag_4,ML00000607,CHEMBL92285,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.227929
25282,validation_extract,ML00000607_frag_5,ML00000607,CHEMBL92285,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.228099
25283,validation_extract,ML00000607_frag_6,ML00000607,CHEMBL92285,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.228269
25284,validation_extract,ML00000607_frag_7,ML00000607,CHEMBL92285,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.228432
25285,validation_extract,ML00000607_frag_8,ML00000607,CHEMBL92285,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.228599
25286,validation_extract,ML00006958_frag_0,ML00006958,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.303942
25287,validation_extract,ML00006958_frag_1,ML00006958,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.304121
25288,validation_extract,ML00006958_frag_2,ML00006958,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.304277
25289,validation_extract,ML00006958_frag_3,ML00006958,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.304440
25290,validation_extract,ML00006958_frag_4,ML00006958,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.304590
25291,validation_extract,ML00006958_frag_5,ML00006958,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:46.304748
25292,validation_extract,ML00006958_frag_6,ML00006958,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.304893
25293,validation_extract,ML00009850_frag_0,ML00009850,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:46.346948
25294,validation_extract,ML00009850_frag_1,ML00009850,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:46.347174
25295,validation_extract,ML00009850_frag_2,ML00009850,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.347372
25296,validation_extract,ML00009850_frag_3,ML00009850,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.347557
25297,validation_extract,ML00009850_frag_4,ML00009850,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.347738
25298,validation_extract,ML00009850_frag_5,ML00009850,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.347917
25299,validation_extract,ML00009850_frag_6,ML00009850,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.348097
25300,validation_extract,ML00009850_frag_7,ML00009850,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:46.348287
25301,validation_extract,ML00007827_frag_0,ML00007827,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.392866
25302,validation_extract,ML00007827_frag_1,ML00007827,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:46.393043
25303,validation_extract,ML00007827_frag_2,ML00007827,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.393191
25304,validation_extract,ML00006378_frag_0,ML00006378,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.423689
25305,validation_extract,ML00006378_frag_1,ML00006378,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.424096
25306,validation_extract,ML00006378_frag_2,ML00006378,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.424330
25307,validation_extract,ML00006378_frag_3,ML00006378,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.424551
25308,validation_extract,ML00006378_frag_4,ML00006378,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.424764
25309,validation_extract,ML00006378_frag_5,ML00006378,,12,[12*]CCCl,*CCCl,True,1,True,SINGLE,2026-03-19 06:57:46.425002
25310,validation_extract,ML00006378_frag_6,ML00006378,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.425494
25311,validation_extract,ML00006378_frag_7,ML00006378,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.425723
25312,validation_extract,ML00006378_frag_8,ML00006378,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.425942
25313,validation_extract,ML00007680_frag_0,ML00007680,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:46.474963
25314,validation_extract,ML00007680_frag_1,ML00007680,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.475175
25315,validation_extract,ML00007680_frag_2,ML00007680,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.475343
25316,validation_extract,ML00007680_frag_3,ML00007680,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.475503
25317,validation_extract,ML00007680_frag_4,ML00007680,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.475663
25318,validation_extract,ML00007680_frag_5,ML00007680,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.475822
25319,validation_extract,ML00007680_frag_6,ML00007680,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.475976
25320,validation_extract,ML00007680_frag_7,ML00007680,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.476131
25321,validation_extract,ML00005540_frag_0,ML00005540,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.522479
25322,validation_extract,ML00005540_frag_1,ML00005540,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.522889
25323,validation_extract,ML00005540_frag_2,ML00005540,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.523127
25324,validation_extract,ML00005540_frag_3,ML00005540,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.523357
25325,validation_extract,ML00005540_frag_4,ML00005540,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.523577
25326,validation_extract,ML00005540_frag_5,ML00005540,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:46.523826
25327,validation_extract,ML00005540_frag_6,ML00005540,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.524330
25328,validation_extract,ML00005540_frag_7,ML00005540,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.524559
25329,validation_extract,ML00005540_frag_8,ML00005540,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.524778
25330,validation_extract,ML00008220_frag_0,ML00008220,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.573909
25331,validation_extract,ML00001973_frag_0,ML00001973,CHEMBL1531390,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@H]1C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:46.596209
25332,validation_extract,ML00001973_frag_1,ML00001973,CHEMBL1531390,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:46.596425
25333,validation_extract,ML00001973_frag_2,ML00001973,CHEMBL1531390,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.596622
25334,validation_extract,ML00001973_frag_3,ML00001973,CHEMBL1531390,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.596802
25335,validation_extract,ML00001973_frag_4,ML00001973,CHEMBL1531390,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.596979
25336,validation_extract,ML00001973_frag_5,ML00001973,CHEMBL1531390,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.597153
25337,validation_extract,ML00001973_frag_6,ML00001973,CHEMBL1531390,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.597329
25338,validation_extract,ML00001973_frag_7,ML00001973,CHEMBL1531390,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:46.597521
25339,validation_extract,ML00005937_frag_0,ML00005937,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.643792
25340,validation_extract,ML00005937_frag_1,ML00005937,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.644208
25341,validation_extract,ML00005937_frag_2,ML00005937,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.644442
25342,validation_extract,ML00005937_frag_3,ML00005937,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.644673
25343,validation_extract,ML00005937_frag_4,ML00005937,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.644887
25344,validation_extract,ML00005937_frag_5,ML00005937,,12,[12*]CCOc1cc(Cl)cc(Cl)c1,*CCOc1cc(Cl)cc(Cl)c1,True,1,True,SINGLE,2026-03-19 06:57:46.645234
25345,validation_extract,ML00005937_frag_6,ML00005937,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.645610
25346,validation_extract,ML00005937_frag_7,ML00005937,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.645830
25347,validation_extract,ML00005937_frag_8,ML00005937,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.646043
25348,validation_extract,ML00006551_frag_0,ML00006551,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.697017
25349,validation_extract,ML00006551_frag_1,ML00006551,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.697460
25350,validation_extract,ML00006551_frag_2,ML00006551,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.697705
25351,validation_extract,ML00006551_frag_3,ML00006551,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.697944
25352,validation_extract,ML00006551_frag_4,ML00006551,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.698170
25353,validation_extract,ML00006551_frag_5,ML00006551,,12,[12*]CCOc1cccc(N(C)C)c1,*CCOc1cccc(N(C)C)c1,True,1,True,SINGLE,2026-03-19 06:57:46.698551
25354,validation_extract,ML00006551_frag_6,ML00006551,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.698944
25355,validation_extract,ML00006551_frag_7,ML00006551,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.699175
25356,validation_extract,ML00006551_frag_8,ML00006551,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.699398
25357,validation_extract,ML00003123_frag_0,ML00003123,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.758236
25358,validation_extract,ML00003123_frag_1,ML00003123,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:46.758473
25359,validation_extract,ML00003123_frag_2,ML00003123,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.758684
25360,validation_extract,ML00003123_frag_3,ML00003123,,9,[9*]=NOC/C=C/c1cnc2ccccc2c1,*=NOC/C=C/c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:46.759116
25361,validation_extract,ML00003123_frag_4,ML00003123,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.759335
25362,validation_extract,ML00003123_frag_5,ML00003123,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:46.759567
25363,validation_extract,ML00003123_frag_6,ML00003123,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.759953
25364,validation_extract,ML00003123_frag_7,ML00003123,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.760170
25365,validation_extract,ML00003123_frag_8,ML00003123,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.760379
25366,validation_extract,ML00009174_frag_0,ML00009174,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.810177
25367,validation_extract,ML00009174_frag_1,ML00009174,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:46.810526
25368,validation_extract,ML00009174_frag_2,ML00009174,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.810737
25369,validation_extract,ML00009174_frag_3,ML00009174,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.810933
25370,validation_extract,ML00009174_frag_4,ML00009174,,13,[13*]OC1OC(C)CC(O)C1O,*OC1OC(C)CC(O)C1O,True,1,True,SINGLE,2026-03-19 06:57:46.811221
25371,validation_extract,ML00009174_frag_5,ML00009174,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.811414
25372,validation_extract,ML00005256_frag_0,ML00005256,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.856203
25373,validation_extract,ML00005256_frag_1,ML00005256,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.856690
25374,validation_extract,ML00005256_frag_2,ML00005256,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.856984
25375,validation_extract,ML00005256_frag_3,ML00005256,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.857335
25376,validation_extract,ML00005256_frag_4,ML00005256,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.857644
25377,validation_extract,ML00005256_frag_5,ML00005256,,12,[12*]CCOc1ccc(C(=O)c2ccccc2)cc1,*CCOc1ccc(C(=O)c2ccccc2)cc1,True,1,True,SINGLE,2026-03-19 06:57:46.858177
25378,validation_extract,ML00005256_frag_6,ML00005256,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.858777
25379,validation_extract,ML00005256_frag_7,ML00005256,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.859051
25380,validation_extract,ML00005256_frag_8,ML00005256,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.859304
25381,validation_extract,ML00001668_frag_0,ML00001668,CHEMBL42743,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.913289
25382,validation_extract,ML00001668_frag_1,ML00001668,CHEMBL42743,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:46.913731
25383,validation_extract,ML00001668_frag_2,ML00001668,CHEMBL42743,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.913977
25384,validation_extract,ML00001668_frag_3,ML00001668,CHEMBL42743,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:46.914214
25385,validation_extract,ML00001668_frag_4,ML00001668,CHEMBL42743,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.914444
25386,validation_extract,ML00001668_frag_5,ML00001668,CHEMBL42743,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:46.914698
25387,validation_extract,ML00001668_frag_6,ML00001668,CHEMBL42743,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.915212
25388,validation_extract,ML00001668_frag_7,ML00001668,CHEMBL42743,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.915455
25389,validation_extract,ML00001668_frag_8,ML00001668,CHEMBL42743,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.915687
25390,validation_extract,ML00006432_frag_0,ML00006432,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:46.974533
25391,validation_extract,ML00006432_frag_1,ML00006432,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.974797
25392,validation_extract,ML00006432_frag_2,ML00006432,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.975091
25393,validation_extract,ML00006432_frag_3,ML00006432,,9,[9*]O[C@H]1CC[C@@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:46.975561
25394,validation_extract,ML00006432_frag_4,ML00006432,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.975816
25395,validation_extract,ML00006432_frag_5,ML00006432,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:46.976155
25396,validation_extract,ML00006432_frag_6,ML00006432,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:46.976690
25397,validation_extract,ML00006432_frag_7,ML00006432,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:46.976927
25398,validation_extract,ML00006432_frag_8,ML00006432,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:46.977163
25399,validation_extract,ML00009792_frag_0,ML00009792,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.028690
25400,validation_extract,ML00009792_frag_1,ML00009792,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.028913
25401,validation_extract,ML00009792_frag_2,ML00009792,,4,[4*]CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1OC,*CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:47.029302
25402,validation_extract,ML00009792_frag_3,ML00009792,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.029517
25403,validation_extract,ML00009792_frag_4,ML00009792,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.029711
25404,validation_extract,ML00009792_frag_5,ML00009792,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.029901
25405,validation_extract,ML00009792_frag_6,ML00009792,,13,[13*]O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.030239
25406,validation_extract,ML00009792_frag_7,ML00009792,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.030435
25407,validation_extract,ML00003421_frag_0,ML00003421,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.079727
25408,validation_extract,ML00003421_frag_1,ML00003421,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:47.080143
25409,validation_extract,ML00003421_frag_2,ML00003421,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.080381
25410,validation_extract,ML00003421_frag_3,ML00003421,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.080611
25411,validation_extract,ML00003421_frag_4,ML00003421,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.080820
25412,validation_extract,ML00003421_frag_5,ML00003421,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:57:47.081050
25413,validation_extract,ML00003421_frag_6,ML00003421,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.081414
25414,validation_extract,ML00003421_frag_7,ML00003421,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.081617
25415,validation_extract,ML00003421_frag_8,ML00003421,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.081818
25416,validation_extract,ML00002672_frag_0,ML00002672,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.135697
25417,validation_extract,ML00002672_frag_1,ML00002672,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.135928
25418,validation_extract,ML00002672_frag_2,ML00002672,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.136135
25419,validation_extract,ML00002672_frag_3,ML00002672,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:47.136368
25420,validation_extract,ML00002672_frag_4,ML00002672,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.136907
25421,validation_extract,ML00002672_frag_5,ML00002672,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.137136
25422,validation_extract,ML00002672_frag_6,ML00002672,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:47.137385
25423,validation_extract,ML00004661_frag_0,ML00004661,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.195236
25424,validation_extract,ML00004661_frag_1,ML00004661,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:47.195637
25425,validation_extract,ML00004661_frag_2,ML00004661,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.195900
25426,validation_extract,ML00004661_frag_3,ML00004661,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.196139
25427,validation_extract,ML00004661_frag_4,ML00004661,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.196372
25428,validation_extract,ML00004661_frag_5,ML00004661,,12,[12*]C/C=C/C(=O)OCC,*C/C=C/C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:57:47.196681
25429,validation_extract,ML00004661_frag_6,ML00004661,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:47.197044
25430,validation_extract,ML00004661_frag_7,ML00004661,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.197280
25431,validation_extract,ML00004661_frag_8,ML00004661,,15,[15*]OC(=O)Cc1ccc([N+](=O)[O-])cc1,*OC(=O)Cc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:57:47.197669
25432,validation_extract,ML00003668_frag_0,ML00003668,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.251797
25433,validation_extract,ML00003668_frag_1,ML00003668,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.252032
25434,validation_extract,ML00003668_frag_2,ML00003668,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.252250
25435,validation_extract,ML00003668_frag_3,ML00003668,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.252455
25436,validation_extract,ML00003668_frag_4,ML00003668,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.252645
25437,validation_extract,ML00003668_frag_5,ML00003668,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:47.252964
25438,validation_extract,ML00003668_frag_6,ML00003668,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.253319
25439,validation_extract,ML00003668_frag_7,ML00003668,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.253519
25440,validation_extract,ML00003668_frag_8,ML00003668,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.253711
25441,validation_extract,ML00004446_frag_0,ML00004446,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.318366
25442,validation_extract,ML00004446_frag_1,ML00004446,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:47.318835
25443,validation_extract,ML00004446_frag_2,ML00004446,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.319103
25444,validation_extract,ML00004446_frag_3,ML00004446,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.319357
25445,validation_extract,ML00004446_frag_4,ML00004446,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.319598
25446,validation_extract,ML00004446_frag_5,ML00004446,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:47.319867
25447,validation_extract,ML00004446_frag_6,ML00004446,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.320452
25448,validation_extract,ML00004446_frag_7,ML00004446,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.320714
25449,validation_extract,ML00004446_frag_8,ML00004446,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:47.320990
25450,validation_extract,ML00001280_frag_0,ML00001280,CHEMBL3251867,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.375465
25451,validation_extract,ML00001280_frag_1,ML00001280,CHEMBL3251867,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:47.375838
25452,validation_extract,ML00001280_frag_2,ML00001280,CHEMBL3251867,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.376107
25453,validation_extract,ML00001280_frag_3,ML00001280,CHEMBL3251867,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:47.376387
25454,validation_extract,ML00001280_frag_4,ML00001280,CHEMBL3251867,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.376921
25455,validation_extract,ML00001280_frag_5,ML00001280,CHEMBL3251867,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.377153
25456,validation_extract,ML00001280_frag_6,ML00001280,CHEMBL3251867,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.377355
25457,validation_extract,ML00003894_frag_0,ML00003894,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.422961
25458,validation_extract,ML00003894_frag_1,ML00003894,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:47.423469
25459,validation_extract,ML00003894_frag_2,ML00003894,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.423760
25460,validation_extract,ML00003894_frag_3,ML00003894,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.424084
25461,validation_extract,ML00003894_frag_4,ML00003894,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.424323
25462,validation_extract,ML00003894_frag_5,ML00003894,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:47.424577
25463,validation_extract,ML00003894_frag_6,ML00003894,,13,[13*]OC1OC(C)C(O)C(N(C)C(C)=O)C1O,*OC1OC(C)C(O)C(N(C)C(C)=O)C1O,True,1,True,SINGLE,2026-03-19 06:57:47.424961
25464,validation_extract,ML00003894_frag_7,ML00003894,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.425188
25465,validation_extract,ML00003894_frag_8,ML00003894,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.425438
25466,validation_extract,ML00002719_frag_0,ML00002719,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.492639
25467,validation_extract,ML00002719_frag_1,ML00002719,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:47.493060
25468,validation_extract,ML00002719_frag_2,ML00002719,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.493300
25469,validation_extract,ML00002719_frag_3,ML00002719,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:47.493565
25470,validation_extract,ML00002719_frag_4,ML00002719,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:47.494184
25471,validation_extract,ML00002719_frag_5,ML00002719,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.494435
25472,validation_extract,ML00002719_frag_6,ML00002719,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.494663
25473,validation_extract,ML00001642_frag_0,ML00001642,CHEMBL3244607,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.543204
25474,validation_extract,ML00001642_frag_1,ML00001642,CHEMBL3244607,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:47.543483
25475,validation_extract,ML00001642_frag_2,ML00001642,CHEMBL3244607,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.543746
25476,validation_extract,ML00001642_frag_3,ML00001642,CHEMBL3244607,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:47.543994
25477,validation_extract,ML00001642_frag_4,ML00001642,CHEMBL3244607,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:47.544631
25478,validation_extract,ML00001642_frag_5,ML00001642,CHEMBL3244607,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.544874
25479,validation_extract,ML00001642_frag_6,ML00001642,CHEMBL3244607,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.545094
25480,validation_extract,ML00000123_frag_0,ML00000123,CHEMBL379989,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:47.596093
25481,validation_extract,ML00000123_frag_1,ML00000123,CHEMBL379989,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.596332
25482,validation_extract,ML00000123_frag_2,ML00000123,CHEMBL379989,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.596550
25483,validation_extract,ML00000123_frag_3,ML00000123,CHEMBL379989,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.596837
25484,validation_extract,ML00009990_frag_0,ML00009990,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:47.631867
25485,validation_extract,ML00009990_frag_1,ML00009990,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.632102
25486,validation_extract,ML00009990_frag_2,ML00009990,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.632286
25487,validation_extract,ML00009990_frag_3,ML00009990,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.632459
25488,validation_extract,ML00009990_frag_4,ML00009990,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.632631
25489,validation_extract,ML00009990_frag_5,ML00009990,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.632799
25490,validation_extract,ML00009990_frag_6,ML00009990,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.632966
25491,validation_extract,ML00009990_frag_7,ML00009990,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.633129
25492,validation_extract,ML00002334_frag_0,ML00002334,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.688524
25493,validation_extract,ML00002334_frag_1,ML00002334,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:47.688958
25494,validation_extract,ML00002334_frag_2,ML00002334,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.689205
25495,validation_extract,ML00002334_frag_3,ML00002334,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.689436
25496,validation_extract,ML00002334_frag_4,ML00002334,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.689655
25497,validation_extract,ML00002334_frag_5,ML00002334,,12,[12*]C/C=C/C(C)=O,*C/C=C/C(C)=O,True,1,True,SINGLE,2026-03-19 06:57:47.689942
25498,validation_extract,ML00002334_frag_6,ML00002334,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:47.690303
25499,validation_extract,ML00002334_frag_7,ML00002334,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.690523
25500,validation_extract,ML00002334_frag_8,ML00002334,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.690887
25501,validation_extract,ML00002187_frag_0,ML00002187,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.751671
25502,validation_extract,ML00002187_frag_1,ML00002187,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:47.751915
25503,validation_extract,ML00002187_frag_2,ML00002187,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.752129
25504,validation_extract,ML00002187_frag_3,ML00002187,,9,[9*]=NOCCCc1ccc2ncccc2c1,*=NOCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:47.752551
25505,validation_extract,ML00002187_frag_4,ML00002187,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.752765
25506,validation_extract,ML00002187_frag_5,ML00002187,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:47.752982
25507,validation_extract,ML00002187_frag_6,ML00002187,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.753357
25508,validation_extract,ML00002187_frag_7,ML00002187,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.753570
25509,validation_extract,ML00002187_frag_8,ML00002187,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.753775
25510,validation_extract,ML00008692_frag_0,ML00008692,,6,[6*]=NOCCC,*=NOCCC,True,1,True,DOUBLE,2026-03-19 06:57:47.813114
25511,validation_extract,ML00009830_frag_0,ML00009830,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.837741
25512,validation_extract,ML00009830_frag_1,ML00009830,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:47.838170
25513,validation_extract,ML00009830_frag_2,ML00009830,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:47.838403
25514,validation_extract,ML00009830_frag_3,ML00009830,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.838618
25515,validation_extract,ML00009830_frag_4,ML00009830,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.838824
25516,validation_extract,ML00009830_frag_5,ML00009830,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.839068
25517,validation_extract,ML00009830_frag_6,ML00009830,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:47.839493
25518,validation_extract,ML00009830_frag_7,ML00009830,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.839810
25519,validation_extract,ML00008182_frag_0,ML00008182,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.888463
25520,validation_extract,ML00010313_frag_0,ML00010313,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.924860
25521,validation_extract,ML00010313_frag_1,ML00010313,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.925126
25522,validation_extract,ML00010313_frag_2,ML00010313,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.925538
25523,validation_extract,ML00010313_frag_3,ML00010313,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:47.925747
25524,validation_extract,ML00010313_frag_4,ML00010313,,13,[13*]OC1OC(C)CC(O)(C(C)=O)C1O,*OC1OC(C)CC(O)(C(C)=O)C1O,True,1,True,SINGLE,2026-03-19 06:57:47.926101
25525,validation_extract,ML00010313_frag_5,ML00010313,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.926297
25526,validation_extract,ML00010313_frag_6,ML00010313,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.926479
25527,validation_extract,ML00002568_frag_0,ML00002568,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](NC2CCCCC2)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](NC2CCCCC2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:47.983572
25528,validation_extract,ML00002568_frag_1,ML00002568,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.983839
25529,validation_extract,ML00002568_frag_2,ML00002568,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.984074
25530,validation_extract,ML00002568_frag_3,ML00002568,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.984407
25531,validation_extract,ML00002568_frag_4,ML00002568,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:47.984645
25532,validation_extract,ML00002568_frag_5,ML00002568,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.984845
25533,validation_extract,ML00002568_frag_6,ML00002568,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:47.985059
25534,validation_extract,ML00002568_frag_7,ML00002568,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:47.985442
25535,validation_extract,ML00001304_frag_0,ML00001304,CHEMBL3251858,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.040979
25536,validation_extract,ML00001304_frag_1,ML00001304,CHEMBL3251858,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.041550
25537,validation_extract,ML00001304_frag_2,ML00001304,CHEMBL3251858,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.041818
25538,validation_extract,ML00001304_frag_3,ML00001304,CHEMBL3251858,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.042277
25539,validation_extract,ML00001304_frag_4,ML00001304,CHEMBL3251858,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:48.042993
25540,validation_extract,ML00001304_frag_5,ML00001304,CHEMBL3251858,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.043425
25541,validation_extract,ML00001304_frag_6,ML00001304,CHEMBL3251858,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.043678
25542,validation_extract,ML00007190_frag_0,ML00007190,,3,[3*]/C(C)=C/c1coc(C)n1,*/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:48.106542
25543,validation_extract,ML00007190_frag_1,ML00007190,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.106781
25544,validation_extract,ML00007190_frag_2,ML00007190,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.106995
25545,validation_extract,ML00007190_frag_3,ML00007190,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.107403
25546,validation_extract,ML00007190_frag_4,ML00007190,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.107611
25547,validation_extract,ML00007190_frag_5,ML00007190,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:48.107790
25548,validation_extract,ML00007190_frag_6,ML00007190,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.107983
25549,validation_extract,ML00007190_frag_7,ML00007190,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.108360
25550,validation_extract,ML00007190_frag_8,ML00007190,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.108575
25551,validation_extract,ML00002313_frag_0,ML00002313,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.166637
25552,validation_extract,ML00002313_frag_1,ML00002313,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.166900
25553,validation_extract,ML00002313_frag_2,ML00002313,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.167125
25554,validation_extract,ML00002313_frag_3,ML00002313,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.167378
25555,validation_extract,ML00002313_frag_4,ML00002313,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.167995
25556,validation_extract,ML00002313_frag_5,ML00002313,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.168247
25557,validation_extract,ML00002313_frag_6,ML00002313,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:48.168504
25558,validation_extract,ML00010711_frag_0,ML00010711,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.220808
25559,validation_extract,ML00010711_frag_1,ML00010711,,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.221029
25560,validation_extract,ML00010711_frag_2,ML00010711,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.221223
25561,validation_extract,ML00010711_frag_3,ML00010711,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.221459
25562,validation_extract,ML00010711_frag_4,ML00010711,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.221852
25563,validation_extract,ML00010711_frag_5,ML00010711,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.222071
25564,validation_extract,ML00010711_frag_6,ML00010711,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:48.222312
25565,validation_extract,ML00006391_frag_0,ML00006391,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.272334
25566,validation_extract,ML00006391_frag_1,ML00006391,,9,[9*]O[C@@H]1C[C@@H](N(C)C)C[C@H](C)O1,*O[C@@H]1C[C@@H](N(C)C)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:48.272787
25567,validation_extract,ML00006391_frag_2,ML00006391,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.273072
25568,validation_extract,ML00006391_frag_3,ML00006391,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.273529
25569,validation_extract,ML00006391_frag_4,ML00006391,,13,[13*]O[C@@H]1C[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1C[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.274238
25570,validation_extract,ML00006391_frag_5,ML00006391,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.274624
25571,validation_extract,ML00006391_frag_6,ML00006391,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:48.274896
25572,validation_extract,ML00001560_frag_0,ML00001560,CHEMBL3251860,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.330157
25573,validation_extract,ML00001560_frag_1,ML00001560,CHEMBL3251860,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.330680
25574,validation_extract,ML00001560_frag_2,ML00001560,CHEMBL3251860,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.331224
25575,validation_extract,ML00001560_frag_3,ML00001560,CHEMBL3251860,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.331627
25576,validation_extract,ML00001560_frag_4,ML00001560,CHEMBL3251860,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:48.332443
25577,validation_extract,ML00001560_frag_5,ML00001560,CHEMBL3251860,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.332748
25578,validation_extract,ML00001560_frag_6,ML00001560,CHEMBL3251860,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:48.333016
25579,validation_extract,ML00005982_frag_0,ML00005982,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:48.385001
25580,validation_extract,ML00005982_frag_1,ML00005982,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:48.385513
25581,validation_extract,ML00005982_frag_2,ML00005982,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.385743
25582,validation_extract,ML00005982_frag_3,ML00005982,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:48.385979
25583,validation_extract,ML00005982_frag_4,ML00005982,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.386380
25584,validation_extract,ML00005982_frag_5,ML00005982,,12,[12*]CCN(C)CCCNC,*CCN(C)CCCNC,True,1,True,SINGLE,2026-03-19 06:57:48.386684
25585,validation_extract,ML00005982_frag_6,ML00005982,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.387081
25586,validation_extract,ML00005982_frag_7,ML00005982,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.387404
25587,validation_extract,ML00005982_frag_8,ML00005982,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.387613
25588,validation_extract,ML00009908_frag_0,ML00009908,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:48.466521
25589,validation_extract,ML00009908_frag_1,ML00009908,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.466788
25590,validation_extract,ML00009908_frag_2,ML00009908,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.467005
25591,validation_extract,ML00009908_frag_3,ML00009908,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.467312
25592,validation_extract,ML00009908_frag_4,ML00009908,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.467567
25593,validation_extract,ML00009908_frag_5,ML00009908,,13,[13*]CC(=O)OC,*CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:48.467811
25594,validation_extract,ML00009251_frag_0,ML00009251,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:48.513267
25595,validation_extract,ML00009251_frag_1,ML00009251,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.513523
25596,validation_extract,ML00009251_frag_2,ML00009251,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.513731
25597,validation_extract,ML00009251_frag_3,ML00009251,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.513934
25598,validation_extract,ML00009251_frag_4,ML00009251,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.514131
25599,validation_extract,ML00009251_frag_5,ML00009251,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:48.514361
25600,validation_extract,ML00009945_frag_0,ML00009945,,3,[3*]/C(C)=C/c1cc(C)ccn1,*/C(C)=C/c1cc(C)ccn1,True,1,True,SINGLE,2026-03-19 06:57:48.561367
25601,validation_extract,ML00009945_frag_1,ML00009945,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.561598
25602,validation_extract,ML00009945_frag_2,ML00009945,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.561780
25603,validation_extract,ML00009945_frag_3,ML00009945,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.561940
25604,validation_extract,ML00009945_frag_4,ML00009945,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.562155
25605,validation_extract,ML00009945_frag_5,ML00009945,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:48.562332
25606,validation_extract,ML00009945_frag_6,ML00009945,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.562574
25607,validation_extract,ML00009945_frag_7,ML00009945,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.562781
25608,validation_extract,ML00009945_frag_8,ML00009945,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.562945
25609,validation_extract,ML00010823_frag_0,ML00010823,,3,[3*][C@@H](O)C=C(C)C,*[C@@H](O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:57:48.619125
25610,validation_extract,ML00010823_frag_1,ML00010823,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:48.619477
25611,validation_extract,ML00010823_frag_2,ML00010823,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:48.619679
25612,validation_extract,ML00010823_frag_3,ML00010823,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.619914
25613,validation_extract,ML00010823_frag_4,ML00010823,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.620275
25614,validation_extract,ML00003919_frag_0,ML00003919,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.664962
25615,validation_extract,ML00003919_frag_1,ML00003919,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.665220
25616,validation_extract,ML00003919_frag_2,ML00003919,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.665439
25617,validation_extract,ML00003919_frag_3,ML00003919,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.665680
25618,validation_extract,ML00003919_frag_4,ML00003919,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.666384
25619,validation_extract,ML00003919_frag_5,ML00003919,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.666657
25620,validation_extract,ML00003919_frag_6,ML00003919,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.666861
25621,validation_extract,ML00006112_frag_0,ML00006112,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:48.718733
25622,validation_extract,ML00006112_frag_1,ML00006112,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:48.719314
25623,validation_extract,ML00006112_frag_2,ML00006112,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.719618
25624,validation_extract,ML00006112_frag_3,ML00006112,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:48.719848
25625,validation_extract,ML00006112_frag_4,ML00006112,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.720090
25626,validation_extract,ML00006112_frag_5,ML00006112,,12,[12*]CCOc1ccc(C(=O)OCC)cc1,*CCOc1ccc(C(=O)OCC)cc1,True,1,True,SINGLE,2026-03-19 06:57:48.720644
25627,validation_extract,ML00006112_frag_6,ML00006112,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.721074
25628,validation_extract,ML00006112_frag_7,ML00006112,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.721474
25629,validation_extract,ML00006112_frag_8,ML00006112,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.721737
25630,validation_extract,ML00007011_frag_0,ML00007011,,6,[6*]=NOCc1c(F)cccc1Cl,*=NOCc1c(F)cccc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:48.783660
25631,validation_extract,ML00007825_frag_0,ML00007825,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.810871
25632,validation_extract,ML00007825_frag_1,ML00007825,,6,[6*]NS(C)(=O)=O,*NS(C)(=O)=O,True,1,True,SINGLE,2026-03-19 06:57:48.811312
25633,validation_extract,ML00004527_frag_0,ML00004527,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.854279
25634,validation_extract,ML00004527_frag_1,ML00004527,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.854565
25635,validation_extract,ML00004527_frag_2,ML00004527,,6,[6*]N(C)CCCCCCc1ccccc1,*N(C)CCCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:48.854997
25636,validation_extract,ML00004527_frag_3,ML00004527,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:48.855301
25637,validation_extract,ML00004527_frag_4,ML00004527,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.855565
25638,validation_extract,ML00004527_frag_5,ML00004527,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.855849
25639,validation_extract,ML00004527_frag_6,ML00004527,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.856485
25640,validation_extract,ML00004527_frag_7,ML00004527,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.856771
25641,validation_extract,ML00004527_frag_8,ML00004527,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:48.857079
25642,validation_extract,ML00002670_frag_0,ML00002670,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.911040
25643,validation_extract,ML00002670_frag_1,ML00002670,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.911277
25644,validation_extract,ML00002670_frag_2,ML00002670,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.911510
25645,validation_extract,ML00002670_frag_3,ML00002670,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:48.911742
25646,validation_extract,ML00002670_frag_4,ML00002670,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.912241
25647,validation_extract,ML00002670_frag_5,ML00002670,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:48.912463
25648,validation_extract,ML00002670_frag_6,ML00002670,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:48.912712
25649,validation_extract,ML00009269_frag_0,ML00009269,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.956704
25650,validation_extract,ML00009269_frag_1,ML00009269,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:48.957100
25651,validation_extract,ML00009269_frag_2,ML00009269,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:48.957321
25652,validation_extract,ML00009269_frag_3,ML00009269,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.957516
25653,validation_extract,ML00009269_frag_4,ML00009269,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:48.957706
25654,validation_extract,ML00009269_frag_5,ML00009269,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:48.958036
25655,validation_extract,ML00009269_frag_6,ML00009269,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:48.958228
25656,validation_extract,ML00006688_frag_0,ML00006688,,6,[6*]=NOC(=O)COc1ccc(Br)cc1Cl,*=NOC(=O)COc1ccc(Br)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:49.007847
25657,validation_extract,ML00009470_frag_0,ML00009470,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.035958
25658,validation_extract,ML00009470_frag_1,ML00009470,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.036257
25659,validation_extract,ML00009470_frag_2,ML00009470,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.036469
25660,validation_extract,ML00009470_frag_3,ML00009470,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.036672
25661,validation_extract,ML00009470_frag_4,ML00009470,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.036852
25662,validation_extract,ML00009470_frag_5,ML00009470,,12,[12*]CCNCC(C)(C)CO,*CCNCC(C)(C)CO,True,1,True,SINGLE,2026-03-19 06:57:49.037202
25663,validation_extract,ML00009470_frag_6,ML00009470,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.037682
25664,validation_extract,ML00009470_frag_7,ML00009470,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.037885
25665,validation_extract,ML00009470_frag_8,ML00009470,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.038083
25666,validation_extract,ML00002298_frag_0,ML00002298,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.103862
25667,validation_extract,ML00002298_frag_1,ML00002298,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.104117
25668,validation_extract,ML00002298_frag_2,ML00002298,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.104488
25669,validation_extract,ML00002298_frag_3,ML00002298,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:49.104748
25670,validation_extract,ML00002298_frag_4,ML00002298,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:49.105437
25671,validation_extract,ML00002298_frag_5,ML00002298,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:49.105682
25672,validation_extract,ML00002298_frag_6,ML00002298,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:49.105935
25673,validation_extract,ML00007523_frag_0,ML00007523,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.163576
25674,validation_extract,ML00007523_frag_1,ML00007523,,6,[6*]=NOC(=O)C(C)Oc1ccc(Cl)cc1,*=NOC(=O)C(C)Oc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:57:49.163965
25675,validation_extract,ML00010964_frag_0,ML00010964,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.196335
25676,validation_extract,ML00010964_frag_1,ML00010964,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.196630
25677,validation_extract,ML00010964_frag_2,ML00010964,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.196867
25678,validation_extract,ML00010964_frag_3,ML00010964,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.197092
25679,validation_extract,ML00010964_frag_4,ML00010964,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.197286
25680,validation_extract,ML00010964_frag_5,ML00010964,,12,[12*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:49.197735
25681,validation_extract,ML00010964_frag_6,ML00010964,,13,[13*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.198164
25682,validation_extract,ML00010964_frag_7,ML00010964,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.198434
25683,validation_extract,ML00010964_frag_8,ML00010964,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.198639
25684,validation_extract,ML00009435_frag_0,ML00009435,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.256639
25685,validation_extract,ML00009435_frag_1,ML00009435,,4,[4*]COC(=O)Nc1ccccc1,*COC(=O)Nc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:49.257183
25686,validation_extract,ML00009435_frag_2,ML00009435,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.257529
25687,validation_extract,ML00009435_frag_3,ML00009435,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.257753
25688,validation_extract,ML00009435_frag_4,ML00009435,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.257985
25689,validation_extract,ML00009435_frag_5,ML00009435,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:49.258334
25690,validation_extract,ML00009435_frag_6,ML00009435,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.258736
25691,validation_extract,ML00009435_frag_7,ML00009435,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.258932
25692,validation_extract,ML00009435_frag_8,ML00009435,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.259134
25693,validation_extract,ML00008747_frag_0,ML00008747,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.331641
25694,validation_extract,ML00008436_frag_0,ML00008436,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.386575
25695,validation_extract,ML00008436_frag_1,ML00008436,,13,[13*]OC(=O)CCC(=O)O,*OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:49.386848
25696,validation_extract,ML00008436_frag_2,ML00008436,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.387006
25697,validation_extract,ML00008852_frag_0,ML00008852,,3,[3*]C(C)C(OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*C(C)C(OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:49.420270
25698,validation_extract,ML00008852_frag_1,ML00008852,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.420488
25699,validation_extract,ML00008852_frag_2,ML00008852,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.420703
25700,validation_extract,ML00008852_frag_3,ML00008852,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.420903
25701,validation_extract,ML00009021_frag_0,ML00009021,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.459468
25702,validation_extract,ML00009021_frag_1,ML00009021,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:49.459884
25703,validation_extract,ML00009021_frag_2,ML00009021,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.460121
25704,validation_extract,ML00009021_frag_3,ML00009021,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.460473
25705,validation_extract,ML00009021_frag_4,ML00009021,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.460695
25706,validation_extract,ML00009021_frag_5,ML00009021,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.461092
25707,validation_extract,ML00009021_frag_6,ML00009021,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.461314
25708,validation_extract,ML00009524_frag_0,ML00009524,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.517542
25709,validation_extract,ML00009524_frag_1,ML00009524,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.517763
25710,validation_extract,ML00009524_frag_2,ML00009524,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.517962
25711,validation_extract,ML00009524_frag_3,ML00009524,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.518158
25712,validation_extract,ML00009524_frag_4,ML00009524,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.518346
25713,validation_extract,ML00009524_frag_5,ML00009524,,12,[12*]CCNC1C(O)CCCC1O,*CCNC1C(O)CCCC1O,True,1,True,SINGLE,2026-03-19 06:57:49.518663
25714,validation_extract,ML00009524_frag_6,ML00009524,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.519010
25715,validation_extract,ML00009524_frag_7,ML00009524,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.519202
25716,validation_extract,ML00009524_frag_8,ML00009524,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.519387
25717,validation_extract,ML00009636_frag_0,ML00009636,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.569792
25718,validation_extract,ML00009636_frag_1,ML00009636,,4,[4*]CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:49.570177
25719,validation_extract,ML00009636_frag_2,ML00009636,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.570396
25720,validation_extract,ML00009636_frag_3,ML00009636,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.570593
25721,validation_extract,ML00009636_frag_4,ML00009636,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.570792
25722,validation_extract,ML00009636_frag_5,ML00009636,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.571138
25723,validation_extract,ML00009636_frag_6,ML00009636,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.571333
25724,validation_extract,ML00010963_frag_0,ML00010963,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.614894
25725,validation_extract,ML00010963_frag_1,ML00010963,,4,[4*]COC,*COC,True,1,True,SINGLE,2026-03-19 06:57:49.615113
25726,validation_extract,ML00010963_frag_2,ML00010963,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.615304
25727,validation_extract,ML00010963_frag_3,ML00010963,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.615488
25728,validation_extract,ML00010963_frag_4,ML00010963,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.615664
25729,validation_extract,ML00010963_frag_5,ML00010963,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:49.615853
25730,validation_extract,ML00010963_frag_6,ML00010963,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.616199
25731,validation_extract,ML00010963_frag_7,ML00010963,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.616378
25732,validation_extract,ML00010963_frag_8,ML00010963,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.616555
25733,validation_extract,ML00008405_frag_0,ML00008405,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.670825
25734,validation_extract,ML00004877_frag_0,ML00004877,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:49.713624
25735,validation_extract,ML00004877_frag_1,ML00004877,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:49.713894
25736,validation_extract,ML00004877_frag_2,ML00004877,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.714133
25737,validation_extract,ML00004877_frag_3,ML00004877,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.714358
25738,validation_extract,ML00004877_frag_4,ML00004877,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.714580
25739,validation_extract,ML00004877_frag_5,ML00004877,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.714798
25740,validation_extract,ML00004877_frag_6,ML00004877,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.715018
25741,validation_extract,ML00004877_frag_7,ML00004877,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:49.715247
25742,validation_extract,ML00003287_frag_0,ML00003287,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.768187
25743,validation_extract,ML00003287_frag_1,ML00003287,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:49.768480
25744,validation_extract,ML00003287_frag_2,ML00003287,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.768713
25745,validation_extract,ML00003287_frag_3,ML00003287,,9,[9*]=NOCCOc1ccccc1,*=NOCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:49.769168
25746,validation_extract,ML00003287_frag_4,ML00003287,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.769464
25747,validation_extract,ML00003287_frag_5,ML00003287,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:49.769742
25748,validation_extract,ML00003287_frag_6,ML00003287,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.770512
25749,validation_extract,ML00003287_frag_7,ML00003287,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.770766
25750,validation_extract,ML00003287_frag_8,ML00003287,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.770975
25751,validation_extract,ML00002922_frag_0,ML00002922,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.830901
25752,validation_extract,ML00002922_frag_1,ML00002922,,9,[9*]O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:49.831513
25753,validation_extract,ML00002922_frag_2,ML00002922,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.831767
25754,validation_extract,ML00002922_frag_3,ML00002922,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:49.832020
25755,validation_extract,ML00002922_frag_4,ML00002922,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.832648
25756,validation_extract,ML00002922_frag_5,ML00002922,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:49.832901
25757,validation_extract,ML00002922_frag_6,ML00002922,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.833126
25758,validation_extract,ML00001154_frag_0,ML00001154,CHEMBL328224,3,[3*]c1ccc2cccnc2c1,*c1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:57:49.890129
25759,validation_extract,ML00001154_frag_1,ML00001154,CHEMBL328224,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.890509
25760,validation_extract,ML00001154_frag_2,ML00001154,CHEMBL328224,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.890713
25761,validation_extract,ML00001154_frag_3,ML00001154,CHEMBL328224,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.890898
25762,validation_extract,ML00001154_frag_4,ML00001154,CHEMBL328224,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.891064
25763,validation_extract,ML00001154_frag_5,ML00001154,CHEMBL328224,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.891322
25764,validation_extract,ML00001154_frag_6,ML00001154,CHEMBL328224,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.891563
25765,validation_extract,ML00001154_frag_7,ML00001154,CHEMBL328224,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.891747
25766,validation_extract,ML00001154_frag_8,ML00001154,CHEMBL328224,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:49.891915
25767,validation_extract,ML00009064_frag_0,ML00009064,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:49.947669
25768,validation_extract,ML00009064_frag_1,ML00009064,,4,[4*]CO[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O,*CO[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.948076
25769,validation_extract,ML00009064_frag_2,ML00009064,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:49.948413
25770,validation_extract,ML00009064_frag_3,ML00009064,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.948632
25771,validation_extract,ML00009064_frag_4,ML00009064,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.948826
25772,validation_extract,ML00009064_frag_5,ML00009064,,13,[13*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:49.949264
25773,validation_extract,ML00009064_frag_6,ML00009064,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:49.949530
25774,validation_extract,ML00009041_frag_0,ML00009041,,3,[3*]C(C)=C[C@H](C)C1=CC=C(C)[C@H](C(C)C)O1,*C(C)=C[C@H](C)C1=CC=C(C)[C@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:50.016344
25775,validation_extract,ML00009041_frag_1,ML00009041,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.016604
25776,validation_extract,ML00009041_frag_2,ML00009041,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.016809
25777,validation_extract,ML00009041_frag_3,ML00009041,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.016983
25778,validation_extract,ML00009041_frag_4,ML00009041,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.017304
25779,validation_extract,ML00009041_frag_5,ML00009041,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.017538
25780,validation_extract,ML00009041_frag_6,ML00009041,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.017716
25781,validation_extract,ML00009041_frag_7,ML00009041,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.017893
25782,validation_extract,ML00001596_frag_0,ML00001596,CHEMBL3251868,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.134800
25783,validation_extract,ML00001596_frag_1,ML00001596,CHEMBL3251868,9,[9*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:57:50.135132
25784,validation_extract,ML00001596_frag_2,ML00001596,CHEMBL3251868,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.135497
25785,validation_extract,ML00001596_frag_3,ML00001596,CHEMBL3251868,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:50.135767
25786,validation_extract,ML00001596_frag_4,ML00001596,CHEMBL3251868,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.136334
25787,validation_extract,ML00001596_frag_5,ML00001596,CHEMBL3251868,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.136584
25788,validation_extract,ML00001596_frag_6,ML00001596,CHEMBL3251868,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.136809
25789,validation_extract,ML00009787_frag_0,ML00009787,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:50.186387
25790,validation_extract,ML00009787_frag_1,ML00009787,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.186617
25791,validation_extract,ML00009787_frag_2,ML00009787,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:50.187026
25792,validation_extract,ML00009787_frag_3,ML00009787,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.187365
25793,validation_extract,ML00009787_frag_4,ML00009787,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.187579
25794,validation_extract,ML00009787_frag_5,ML00009787,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.187946
25795,validation_extract,ML00009787_frag_6,ML00009787,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.188167
25796,validation_extract,ML00003892_frag_0,ML00003892,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.283440
25797,validation_extract,ML00003892_frag_1,ML00003892,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.283687
25798,validation_extract,ML00003892_frag_2,ML00003892,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.283906
25799,validation_extract,ML00003892_frag_3,ML00003892,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:50.284241
25800,validation_extract,ML00003892_frag_4,ML00003892,,13,[13*]O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:50.284854
25801,validation_extract,ML00003892_frag_5,ML00003892,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.285097
25802,validation_extract,ML00003892_frag_6,ML00003892,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:50.285356
25803,validation_extract,ML00001646_frag_0,ML00001646,CHEMBL3251862,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.339098
25804,validation_extract,ML00001646_frag_1,ML00001646,CHEMBL3251862,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:50.339385
25805,validation_extract,ML00001646_frag_2,ML00001646,CHEMBL3251862,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.339604
25806,validation_extract,ML00001646_frag_3,ML00001646,CHEMBL3251862,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:50.339848
25807,validation_extract,ML00001646_frag_4,ML00001646,CHEMBL3251862,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.340415
25808,validation_extract,ML00001646_frag_5,ML00001646,CHEMBL3251862,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.340649
25809,validation_extract,ML00001646_frag_6,ML00001646,CHEMBL3251862,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:50.340900
25810,validation_extract,ML00005482_frag_0,ML00005482,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:50.390807
25811,validation_extract,ML00005482_frag_1,ML00005482,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:50.391216
25812,validation_extract,ML00005482_frag_2,ML00005482,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.391447
25813,validation_extract,ML00005482_frag_3,ML00005482,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.391671
25814,validation_extract,ML00005482_frag_4,ML00005482,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.391887
25815,validation_extract,ML00005482_frag_5,ML00005482,,12,[12*]CCN(NC(=O)OCC)C(=O)OCC,*CCN(NC(=O)OCC)C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:57:50.392226
25816,validation_extract,ML00005482_frag_6,ML00005482,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.392605
25817,validation_extract,ML00005482_frag_7,ML00005482,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.392827
25818,validation_extract,ML00005482_frag_8,ML00005482,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.393039
25819,validation_extract,ML00009055_frag_0,ML00009055,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC(=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC(=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:50.442617
25820,validation_extract,ML00009055_frag_1,ML00009055,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.442831
25821,validation_extract,ML00009055_frag_2,ML00009055,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.443020
25822,validation_extract,ML00009055_frag_3,ML00009055,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.443199
25823,validation_extract,ML00009055_frag_4,ML00009055,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.443374
25824,validation_extract,ML00009055_frag_5,ML00009055,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.443549
25825,validation_extract,ML00009055_frag_6,ML00009055,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.443727
25826,validation_extract,ML00009055_frag_7,ML00009055,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.443913
25827,validation_extract,ML00006812_frag_0,ML00006812,,6,[6*]=NOC(=O)C(C)Oc1ccc(Cl)cc1Cl,*=NOC(=O)C(C)Oc1ccc(Cl)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:50.487448
25828,validation_extract,ML00009894_frag_0,ML00009894,,3,[3*][C@@H](C)/C=C(\C)C1=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)/C=C(\C)C1=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:50.510358
25829,validation_extract,ML00009894_frag_1,ML00009894,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.510576
25830,validation_extract,ML00009894_frag_2,ML00009894,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.510770
25831,validation_extract,ML00009894_frag_3,ML00009894,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.510951
25832,validation_extract,ML00009894_frag_4,ML00009894,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.511129
25833,validation_extract,ML00009894_frag_5,ML00009894,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.511306
25834,validation_extract,ML00009894_frag_6,ML00009894,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.511482
25835,validation_extract,ML00009894_frag_7,ML00009894,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.511668
25836,validation_extract,ML00009812_frag_0,ML00009812,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:50.561888
25837,validation_extract,ML00009812_frag_1,ML00009812,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.562119
25838,validation_extract,ML00009812_frag_2,ML00009812,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.562325
25839,validation_extract,ML00009812_frag_3,ML00009812,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.562512
25840,validation_extract,ML00009812_frag_4,ML00009812,,12,[12*]CCCCNC(=O)CCOCCOC,*CCCCNC(=O)CCOCCOC,True,1,True,SINGLE,2026-03-19 06:57:50.562818
25841,validation_extract,ML00009812_frag_5,ML00009812,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.563008
25842,validation_extract,ML00009812_frag_6,ML00009812,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.563192
25843,validation_extract,ML00009812_frag_7,ML00009812,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.563374
25844,validation_extract,ML00009812_frag_8,ML00009812,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.563556
25845,validation_extract,ML00007354_frag_0,ML00007354,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:50.610339
25846,validation_extract,ML00007354_frag_1,ML00007354,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.610531
25847,validation_extract,ML00007354_frag_2,ML00007354,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.610709
25848,validation_extract,ML00007354_frag_3,ML00007354,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.610875
25849,validation_extract,ML00007354_frag_4,ML00007354,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.611043
25850,validation_extract,ML00007354_frag_5,ML00007354,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.611206
25851,validation_extract,ML00007354_frag_6,ML00007354,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.611369
25852,validation_extract,ML00007354_frag_7,ML00007354,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.611531
25853,validation_extract,ML00007354_frag_8,ML00007354,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.611691
25854,validation_extract,ML00007354_frag_9,ML00007354,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.611853
25855,validation_extract,ML00007354_frag_10,ML00007354,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.612014
25856,validation_extract,ML00009074_frag_0,ML00009074,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.665087
25857,validation_extract,ML00009074_frag_1,ML00009074,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:50.665472
25858,validation_extract,ML00009074_frag_2,ML00009074,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.665692
25859,validation_extract,ML00009074_frag_3,ML00009074,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.665886
25860,validation_extract,ML00009074_frag_4,ML00009074,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.666075
25861,validation_extract,ML00009074_frag_5,ML00009074,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.666264
25862,validation_extract,ML00009074_frag_6,ML00009074,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.666596
25863,validation_extract,ML00009074_frag_7,ML00009074,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.666790
25864,validation_extract,ML00009916_frag_0,ML00009916,,3,[3*][C@H](C)[C@H](O)[C@@H](C)NC(C)=O,*[C@H](C)[C@H](O)[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:50.716905
25865,validation_extract,ML00009916_frag_1,ML00009916,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.717114
25866,validation_extract,ML00009916_frag_2,ML00009916,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.717305
25867,validation_extract,ML00009916_frag_3,ML00009916,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.717518
25868,validation_extract,ML00009916_frag_4,ML00009916,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.717734
25869,validation_extract,ML00005724_frag_0,ML00005724,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](/C=C/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](/C=C/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:57:50.753587
25870,validation_extract,ML00005724_frag_1,ML00005724,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.753847
25871,validation_extract,ML00005724_frag_2,ML00005724,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.754071
25872,validation_extract,ML00005724_frag_3,ML00005724,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.754285
25873,validation_extract,ML00005724_frag_4,ML00005724,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.754493
25874,validation_extract,ML00005724_frag_5,ML00005724,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.754697
25875,validation_extract,ML00005724_frag_6,ML00005724,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.754903
25876,validation_extract,ML00005724_frag_7,ML00005724,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.755121
25877,validation_extract,ML00002766_frag_0,ML00002766,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:50.813463
25878,validation_extract,ML00002766_frag_1,ML00002766,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.813704
25879,validation_extract,ML00002766_frag_2,ML00002766,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.813916
25880,validation_extract,ML00002766_frag_3,ML00002766,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.814114
25881,validation_extract,ML00002766_frag_4,ML00002766,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.814308
25882,validation_extract,ML00002766_frag_5,ML00002766,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.814497
25883,validation_extract,ML00002766_frag_6,ML00002766,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.814686
25884,validation_extract,ML00002766_frag_7,ML00002766,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.814887
25885,validation_extract,ML00005486_frag_0,ML00005486,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:50.862349
25886,validation_extract,ML00005486_frag_1,ML00005486,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:50.862766
25887,validation_extract,ML00005486_frag_2,ML00005486,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.863000
25888,validation_extract,ML00005486_frag_3,ML00005486,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.863227
25889,validation_extract,ML00005486_frag_4,ML00005486,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.863445
25890,validation_extract,ML00005486_frag_5,ML00005486,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:57:50.863684
25891,validation_extract,ML00005486_frag_6,ML00005486,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.864191
25892,validation_extract,ML00005486_frag_7,ML00005486,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.864424
25893,validation_extract,ML00005486_frag_8,ML00005486,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.864649
25894,validation_extract,ML00006864_frag_0,ML00006864,,6,[6*]NS(=O)(=O)Cc1ccccc1,*NS(=O)(=O)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:50.913627
25895,validation_extract,ML00010922_frag_0,ML00010922,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.937854
25896,validation_extract,ML00010922_frag_1,ML00010922,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.938076
25897,validation_extract,ML00010922_frag_2,ML00010922,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.938263
25898,validation_extract,ML00010922_frag_3,ML00010922,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:50.938481
25899,validation_extract,ML00010922_frag_4,ML00010922,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.939026
25900,validation_extract,ML00010922_frag_5,ML00010922,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:50.939276
25901,validation_extract,ML00010922_frag_6,ML00010922,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:50.939526
25902,validation_extract,ML00003686_frag_0,ML00003686,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:50.985705
25903,validation_extract,ML00003686_frag_1,ML00003686,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.985946
25904,validation_extract,ML00003686_frag_2,ML00003686,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.986139
25905,validation_extract,ML00003686_frag_3,ML00003686,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:50.986327
25906,validation_extract,ML00003686_frag_4,ML00003686,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.986546
25907,validation_extract,ML00003686_frag_5,ML00003686,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:50.986751
25908,validation_extract,ML00003686_frag_6,ML00003686,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:50.987244
25909,validation_extract,ML00003686_frag_7,ML00003686,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:50.987460
25910,validation_extract,ML00003686_frag_8,ML00003686,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:50.987663
25911,validation_extract,ML00009071_frag_0,ML00009071,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC(=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC(=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:51.041052
25912,validation_extract,ML00009071_frag_1,ML00009071,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.041307
25913,validation_extract,ML00009071_frag_2,ML00009071,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.041510
25914,validation_extract,ML00009071_frag_3,ML00009071,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.041702
25915,validation_extract,ML00009071_frag_4,ML00009071,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.041887
25916,validation_extract,ML00009071_frag_5,ML00009071,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.042066
25917,validation_extract,ML00009071_frag_6,ML00009071,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.042251
25918,validation_extract,ML00009071_frag_7,ML00009071,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.042447
25919,validation_extract,ML00001016_frag_0,ML00001016,CHEMBL3426551,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:51.089982
25920,validation_extract,ML00001016_frag_1,ML00001016,CHEMBL3426551,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.090200
25921,validation_extract,ML00001016_frag_2,ML00001016,CHEMBL3426551,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.090384
25922,validation_extract,ML00001016_frag_3,ML00001016,CHEMBL3426551,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.090563
25923,validation_extract,ML00001016_frag_4,ML00001016,CHEMBL3426551,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.090735
25924,validation_extract,ML00001016_frag_5,ML00001016,CHEMBL3426551,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.090895
25925,validation_extract,ML00001016_frag_6,ML00001016,CHEMBL3426551,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.091049
25926,validation_extract,ML00001016_frag_7,ML00001016,CHEMBL3426551,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.091209
25927,validation_extract,ML00001016_frag_8,ML00001016,CHEMBL3426551,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.091374
25928,validation_extract,ML00001016_frag_9,ML00001016,CHEMBL3426551,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.091550
25929,validation_extract,ML00006664_frag_0,ML00006664,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1Cl,*=NOC(=O)COc1ccc(Cl)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:57:51.146351
25930,validation_extract,ML00006534_frag_0,ML00006534,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:51.174481
25931,validation_extract,ML00006534_frag_1,ML00006534,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:51.174936
25932,validation_extract,ML00006534_frag_2,ML00006534,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.175181
25933,validation_extract,ML00006534_frag_3,ML00006534,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.175422
25934,validation_extract,ML00006534_frag_4,ML00006534,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.175658
25935,validation_extract,ML00006534_frag_5,ML00006534,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:51.176012
25936,validation_extract,ML00006534_frag_6,ML00006534,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:51.176524
25937,validation_extract,ML00006534_frag_7,ML00006534,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.176762
25938,validation_extract,ML00006534_frag_8,ML00006534,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.176985
25939,validation_extract,ML00010325_frag_0,ML00010325,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.233746
25940,validation_extract,ML00010325_frag_1,ML00010325,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.233941
25941,validation_extract,ML00010325_frag_2,ML00010325,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.234111
25942,validation_extract,ML00010325_frag_3,ML00010325,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.234268
25943,validation_extract,ML00010325_frag_4,ML00010325,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.234435
25944,validation_extract,ML00010325_frag_5,ML00010325,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.234784
25945,validation_extract,ML00010325_frag_6,ML00010325,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.234961
25946,validation_extract,ML00005547_frag_0,ML00005547,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.300690
25947,validation_extract,ML00005547_frag_1,ML00005547,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:51.300993
25948,validation_extract,ML00005547_frag_2,ML00005547,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.301240
25949,validation_extract,ML00005547_frag_3,ML00005547,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:51.301495
25950,validation_extract,ML00005547_frag_4,ML00005547,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.302107
25951,validation_extract,ML00005547_frag_5,ML00005547,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.302477
25952,validation_extract,ML00005547_frag_6,ML00005547,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:51.302788
25953,validation_extract,ML00003789_frag_0,ML00003789,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:51.353235
25954,validation_extract,ML00003789_frag_1,ML00003789,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.353531
25955,validation_extract,ML00003789_frag_2,ML00003789,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.353758
25956,validation_extract,ML00003789_frag_3,ML00003789,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.353965
25957,validation_extract,ML00003789_frag_4,ML00003789,,11,[11*]C(=O)OC,*C(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:51.354338
25958,validation_extract,ML00003789_frag_5,ML00003789,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.354579
25959,validation_extract,ML00003789_frag_6,ML00003789,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.354774
25960,validation_extract,ML00003789_frag_7,ML00003789,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.355001
25961,validation_extract,ML00010164_frag_0,ML00010164,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:51.416335
25962,validation_extract,ML00010164_frag_1,ML00010164,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.416578
25963,validation_extract,ML00010164_frag_2,ML00010164,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.416751
25964,validation_extract,ML00010164_frag_3,ML00010164,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.416944
25965,validation_extract,ML00010164_frag_4,ML00010164,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.417119
25966,validation_extract,ML00010164_frag_5,ML00010164,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:51.417398
25967,validation_extract,ML00010164_frag_6,ML00010164,,13,[13*]O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O,*O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.417747
25968,validation_extract,ML00010164_frag_7,ML00010164,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.417929
25969,validation_extract,ML00010164_frag_8,ML00010164,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.418113
25970,validation_extract,ML00009849_frag_0,ML00009849,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:51.532916
25971,validation_extract,ML00009849_frag_1,ML00009849,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.533228
25972,validation_extract,ML00009849_frag_2,ML00009849,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.533496
25973,validation_extract,ML00009849_frag_3,ML00009849,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.533685
25974,validation_extract,ML00009849_frag_4,ML00009849,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.533872
25975,validation_extract,ML00009849_frag_5,ML00009849,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.534051
25976,validation_extract,ML00009849_frag_6,ML00009849,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.534337
25977,validation_extract,ML00009849_frag_7,ML00009849,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.534544
25978,validation_extract,ML00003683_frag_0,ML00003683,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:51.591667
25979,validation_extract,ML00003683_frag_1,ML00003683,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.591931
25980,validation_extract,ML00003683_frag_2,ML00003683,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.592170
25981,validation_extract,ML00003683_frag_3,ML00003683,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.592565
25982,validation_extract,ML00003683_frag_4,ML00003683,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.592809
25983,validation_extract,ML00003683_frag_5,ML00003683,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:57:51.593052
25984,validation_extract,ML00003683_frag_6,ML00003683,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.593706
25985,validation_extract,ML00003683_frag_7,ML00003683,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.593952
25986,validation_extract,ML00003683_frag_8,ML00003683,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.594179
25987,validation_extract,ML00003670_frag_0,ML00003670,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:51.659494
25988,validation_extract,ML00003670_frag_1,ML00003670,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:51.659723
25989,validation_extract,ML00003670_frag_2,ML00003670,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.659928
25990,validation_extract,ML00003670_frag_3,ML00003670,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.660127
25991,validation_extract,ML00003670_frag_4,ML00003670,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.660316
25992,validation_extract,ML00003670_frag_5,ML00003670,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:51.660622
25993,validation_extract,ML00003670_frag_6,ML00003670,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.660983
25994,validation_extract,ML00003670_frag_7,ML00003670,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.661182
25995,validation_extract,ML00003670_frag_8,ML00003670,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.661370
25996,validation_extract,ML00009422_frag_0,ML00009422,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.712678
25997,validation_extract,ML00009422_frag_1,ML00009422,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:51.713129
25998,validation_extract,ML00009422_frag_2,ML00009422,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.713382
25999,validation_extract,ML00009422_frag_3,ML00009422,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.713604
26000,validation_extract,ML00009422_frag_4,ML00009422,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.713820
26001,validation_extract,ML00009422_frag_5,ML00009422,,13,[13*]O[C@H]1O[C@H](C)C[C@]2(OC(=O)O[C@@H]2C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@]2(OC(=O)O[C@@H]2C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.714233
26002,validation_extract,ML00009422_frag_6,ML00009422,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.714440
26003,validation_extract,ML00002716_frag_0,ML00002716,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.759722
26004,validation_extract,ML00002716_frag_1,ML00002716,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.759944
26005,validation_extract,ML00002716_frag_2,ML00002716,,6,[6*]N(C)CCCc1ccccc1,*N(C)CCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:51.760299
26006,validation_extract,ML00002716_frag_3,ML00002716,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:51.760556
26007,validation_extract,ML00002716_frag_4,ML00002716,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.760764
26008,validation_extract,ML00002716_frag_5,ML00002716,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:51.761003
26009,validation_extract,ML00002716_frag_6,ML00002716,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.761386
26010,validation_extract,ML00002716_frag_7,ML00002716,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.761604
26011,validation_extract,ML00002716_frag_8,ML00002716,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:51.761860
26012,validation_extract,ML00003921_frag_0,ML00003921,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.813425
26013,validation_extract,ML00003921_frag_1,ML00003921,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.813656
26014,validation_extract,ML00003921_frag_2,ML00003921,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.813872
26015,validation_extract,ML00003921_frag_3,ML00003921,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:51.814111
26016,validation_extract,ML00003921_frag_4,ML00003921,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.814682
26017,validation_extract,ML00003921_frag_5,ML00003921,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.814913
26018,validation_extract,ML00003921_frag_6,ML00003921,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.815118
26019,validation_extract,ML00002297_frag_0,ML00002297,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.859401
26020,validation_extract,ML00002297_frag_1,ML00002297,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.859648
26021,validation_extract,ML00002297_frag_2,ML00002297,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.859877
26022,validation_extract,ML00002297_frag_3,ML00002297,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:51.860125
26023,validation_extract,ML00002297_frag_4,ML00002297,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.860694
26024,validation_extract,ML00002297_frag_5,ML00002297,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.860931
26025,validation_extract,ML00002297_frag_6,ML00002297,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:51.861183
26026,validation_extract,ML00009073_frag_0,ML00009073,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:57:51.904185
26027,validation_extract,ML00009073_frag_1,ML00009073,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.904401
26028,validation_extract,ML00009073_frag_2,ML00009073,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.904591
26029,validation_extract,ML00009073_frag_3,ML00009073,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.904769
26030,validation_extract,ML00009073_frag_4,ML00009073,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.904942
26031,validation_extract,ML00009073_frag_5,ML00009073,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.905111
26032,validation_extract,ML00009073_frag_6,ML00009073,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.905281
26033,validation_extract,ML00009073_frag_7,ML00009073,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:51.905465
26034,validation_extract,ML00008956_frag_0,ML00008956,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:51.952426
26035,validation_extract,ML00008956_frag_1,ML00008956,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.952630
26036,validation_extract,ML00008956_frag_2,ML00008956,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.952827
26037,validation_extract,ML00008956_frag_3,ML00008956,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:51.953018
26038,validation_extract,ML00008956_frag_4,ML00008956,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.953201
26039,validation_extract,ML00008956_frag_5,ML00008956,,12,[12*]CCN1CCCC1,*CCN1CCCC1,True,1,True,SINGLE,2026-03-19 06:57:51.953464
26040,validation_extract,ML00008956_frag_6,ML00008956,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:51.953803
26041,validation_extract,ML00008956_frag_7,ML00008956,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:51.953992
26042,validation_extract,ML00008956_frag_8,ML00008956,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:51.954170
26043,validation_extract,ML00002535_frag_0,ML00002535,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.024949
26044,validation_extract,ML00002535_frag_1,ML00002535,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.025501
26045,validation_extract,ML00002535_frag_2,ML00002535,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:52.026027
26046,validation_extract,ML00002535_frag_3,ML00002535,,7,[7*]SC[C@@H](NC(C)=O)C(=O)O,*SC[C@@H](NC(C)=O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:57:52.026638
26047,validation_extract,ML00002535_frag_4,ML00002535,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.026896
26048,validation_extract,ML00002535_frag_5,ML00002535,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.027136
26049,validation_extract,ML00002535_frag_6,ML00002535,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.027525
26050,validation_extract,ML00002535_frag_7,ML00002535,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.027959
26051,validation_extract,ML00002535_frag_8,ML00002535,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.028424
26052,validation_extract,ML00001558_frag_0,ML00001558,CHEMBL3244600,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.097446
26053,validation_extract,ML00001558_frag_1,ML00001558,CHEMBL3244600,9,[9*]OC(=O)CCl,*OC(=O)CCl,True,1,True,SINGLE,2026-03-19 06:57:52.097735
26054,validation_extract,ML00001558_frag_2,ML00001558,CHEMBL3244600,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.097973
26055,validation_extract,ML00001558_frag_3,ML00001558,CHEMBL3244600,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:52.098216
26056,validation_extract,ML00001558_frag_4,ML00001558,CHEMBL3244600,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.098789
26057,validation_extract,ML00001558_frag_5,ML00001558,CHEMBL3244600,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:52.099034
26058,validation_extract,ML00001558_frag_6,ML00001558,CHEMBL3244600,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:52.099284
26059,validation_extract,ML00010710_frag_0,ML00010710,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.151624
26060,validation_extract,ML00010710_frag_1,ML00010710,,4,[4*]COCOC,*COCOC,True,1,True,SINGLE,2026-03-19 06:57:52.151874
26061,validation_extract,ML00010710_frag_2,ML00010710,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.152092
26062,validation_extract,ML00010710_frag_3,ML00010710,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.152433
26063,validation_extract,ML00010710_frag_4,ML00010710,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.152640
26064,validation_extract,ML00010710_frag_5,ML00010710,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:52.152840
26065,validation_extract,ML00010710_frag_6,ML00010710,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.153345
26066,validation_extract,ML00010710_frag_7,ML00010710,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.153585
26067,validation_extract,ML00010710_frag_8,ML00010710,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.153764
26068,validation_extract,ML00006940_frag_0,ML00006940,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.210525
26069,validation_extract,ML00006940_frag_1,ML00006940,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.210694
26070,validation_extract,ML00006940_frag_2,ML00006940,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.210853
26071,validation_extract,ML00006940_frag_3,ML00006940,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.211031
26072,validation_extract,ML00006940_frag_4,ML00006940,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.211291
26073,validation_extract,ML00006940_frag_5,ML00006940,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:52.211518
26074,validation_extract,ML00006940_frag_6,ML00006940,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.211685
26075,validation_extract,ML00010933_frag_0,ML00010933,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.269249
26076,validation_extract,ML00010933_frag_1,ML00010933,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.269525
26077,validation_extract,ML00010933_frag_2,ML00010933,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.269722
26078,validation_extract,ML00010933_frag_3,ML00010933,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.269907
26079,validation_extract,ML00010933_frag_4,ML00010933,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.270089
26080,validation_extract,ML00010933_frag_5,ML00010933,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:52.270400
26081,validation_extract,ML00010933_frag_6,ML00010933,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:52.270727
26082,validation_extract,ML00010933_frag_7,ML00010933,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.270913
26083,validation_extract,ML00010933_frag_8,ML00010933,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.271092
26084,validation_extract,ML00006921_frag_0,ML00006921,,6,[6*]NS(=O)(=O)c1ccc(F)cc1,*NS(=O)(=O)c1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:57:52.325772
26085,validation_extract,ML00008183_frag_0,ML00008183,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.366335
26086,validation_extract,ML00007835_frag_0,ML00007835,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.453419
26087,validation_extract,ML00007835_frag_1,ML00007835,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:52.453619
26088,validation_extract,ML00007835_frag_2,ML00007835,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.453775
26089,validation_extract,ML00009793_frag_0,ML00009793,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.486979
26090,validation_extract,ML00009793_frag_1,ML00009793,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.487317
26091,validation_extract,ML00009793_frag_2,ML00009793,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:52.487688
26092,validation_extract,ML00009793_frag_3,ML00009793,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.487900
26093,validation_extract,ML00009793_frag_4,ML00009793,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.488116
26094,validation_extract,ML00009793_frag_5,ML00009793,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.488423
26095,validation_extract,ML00009793_frag_6,ML00009793,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.488772
26096,validation_extract,ML00001557_frag_0,ML00001557,CHEMBL3244601,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.547765
26097,validation_extract,ML00001557_frag_1,ML00001557,CHEMBL3244601,9,[9*]OC(=O)C(Cl)Cl,*OC(=O)C(Cl)Cl,True,1,True,SINGLE,2026-03-19 06:57:52.548084
26098,validation_extract,ML00001557_frag_2,ML00001557,CHEMBL3244601,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.548444
26099,validation_extract,ML00001557_frag_3,ML00001557,CHEMBL3244601,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:52.548756
26100,validation_extract,ML00001557_frag_4,ML00001557,CHEMBL3244601,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.549344
26101,validation_extract,ML00001557_frag_5,ML00001557,CHEMBL3244601,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:52.549607
26102,validation_extract,ML00001557_frag_6,ML00001557,CHEMBL3244601,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:52.549868
26103,validation_extract,ML00009421_frag_0,ML00009421,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.618166
26104,validation_extract,ML00009421_frag_1,ML00009421,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:52.618728
26105,validation_extract,ML00009421_frag_2,ML00009421,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.618969
26106,validation_extract,ML00009421_frag_3,ML00009421,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.619207
26107,validation_extract,ML00009421_frag_4,ML00009421,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.619535
26108,validation_extract,ML00009421_frag_5,ML00009421,,13,[13*]O[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.619952
26109,validation_extract,ML00009421_frag_6,ML00009421,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.620269
26110,validation_extract,ML00009841_frag_0,ML00009841,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.672519
26111,validation_extract,ML00009841_frag_1,ML00009841,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.672755
26112,validation_extract,ML00009841_frag_2,ML00009841,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.673025
26113,validation_extract,ML00009841_frag_3,ML00009841,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.673456
26114,validation_extract,ML00009841_frag_4,ML00009841,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.673702
26115,validation_extract,ML00009841_frag_5,ML00009841,,12,[12*]CCN1CCCCC1,*CCN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:57:52.674012
26116,validation_extract,ML00009841_frag_6,ML00009841,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.674468
26117,validation_extract,ML00009841_frag_7,ML00009841,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.674673
26118,validation_extract,ML00009841_frag_8,ML00009841,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.674852
26119,validation_extract,ML00006844_frag_0,ML00006844,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.730479
26120,validation_extract,ML00006844_frag_1,ML00006844,,6,[6*]NS(=O)(=O)c1ccccc1C(=O)OC,*NS(=O)(=O)c1ccccc1C(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:52.731026
26121,validation_extract,ML00000178_frag_0,ML00000178,CHEMBL435745,3,[3*]/C(C)=C/c1ccc(C)cn1,*/C(C)=C/c1ccc(C)cn1,True,1,True,SINGLE,2026-03-19 06:57:52.761578
26122,validation_extract,ML00000178_frag_1,ML00000178,CHEMBL435745,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.761817
26123,validation_extract,ML00000178_frag_2,ML00000178,CHEMBL435745,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.762014
26124,validation_extract,ML00000178_frag_3,ML00000178,CHEMBL435745,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.762266
26125,validation_extract,ML00000178_frag_4,ML00000178,CHEMBL435745,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.762498
26126,validation_extract,ML00000178_frag_5,ML00000178,CHEMBL435745,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.762690
26127,validation_extract,ML00000178_frag_6,ML00000178,CHEMBL435745,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.763086
26128,validation_extract,ML00003399_frag_0,ML00003399,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:52.846547
26129,validation_extract,ML00003399_frag_1,ML00003399,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:52.847166
26130,validation_extract,ML00003399_frag_2,ML00003399,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.847417
26131,validation_extract,ML00003399_frag_3,ML00003399,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:52.847796
26132,validation_extract,ML00003399_frag_4,ML00003399,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.848025
26133,validation_extract,ML00003399_frag_5,ML00003399,,12,[12*]CCCl,*CCCl,True,1,True,SINGLE,2026-03-19 06:57:52.848382
26134,validation_extract,ML00003399_frag_6,ML00003399,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.848778
26135,validation_extract,ML00003399_frag_7,ML00003399,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.848993
26136,validation_extract,ML00003399_frag_8,ML00003399,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.849218
26137,validation_extract,ML00008851_frag_0,ML00008851,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:52.908666
26138,validation_extract,ML00008851_frag_1,ML00008851,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.908909
26139,validation_extract,ML00008851_frag_2,ML00008851,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.909135
26140,validation_extract,ML00008851_frag_3,ML00008851,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.909450
26141,validation_extract,ML00000305_frag_0,ML00000305,CHEMBL2106399,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.955061
26142,validation_extract,ML00000305_frag_1,ML00000305,CHEMBL2106399,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.955330
26143,validation_extract,ML00000305_frag_2,ML00000305,CHEMBL2106399,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:52.955615
26144,validation_extract,ML00000305_frag_3,ML00000305,CHEMBL2106399,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:52.955907
26145,validation_extract,ML00000305_frag_4,ML00000305,CHEMBL2106399,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:52.956551
26146,validation_extract,ML00000305_frag_5,ML00000305,CHEMBL2106399,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:52.956823
26147,validation_extract,ML00000305_frag_6,ML00000305,CHEMBL2106399,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:52.957051
26148,validation_extract,ML00006939_frag_0,ML00006939,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.029066
26149,validation_extract,ML00006939_frag_1,ML00006939,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.029245
26150,validation_extract,ML00006939_frag_2,ML00006939,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.029410
26151,validation_extract,ML00006939_frag_3,ML00006939,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:53.029593
26152,validation_extract,ML00006939_frag_4,ML00006939,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.029742
26153,validation_extract,ML00006939_frag_5,ML00006939,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.029910
26154,validation_extract,ML00006939_frag_6,ML00006939,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.030065
26155,validation_extract,ML00006805_frag_0,ML00006805,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1C,*=NOC(=O)COc1ccc(Cl)cc1C,True,1,True,DOUBLE,2026-03-19 06:57:53.076458
26156,validation_extract,ML00009944_frag_0,ML00009944,,3,[3*]/C(C)=C/c1ncccc1C,*/C(C)=C/c1ncccc1C,True,1,True,SINGLE,2026-03-19 06:57:53.110950
26157,validation_extract,ML00009944_frag_1,ML00009944,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.111193
26158,validation_extract,ML00009944_frag_2,ML00009944,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.111542
26159,validation_extract,ML00009944_frag_3,ML00009944,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.111768
26160,validation_extract,ML00009944_frag_4,ML00009944,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.111928
26161,validation_extract,ML00009944_frag_5,ML00009944,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.112117
26162,validation_extract,ML00009944_frag_6,ML00009944,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.112383
26163,validation_extract,ML00009944_frag_7,ML00009944,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.112562
26164,validation_extract,ML00009944_frag_8,ML00009944,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.112731
26165,validation_extract,ML00007068_frag_0,ML00007068,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.166638
26166,validation_extract,ML00007068_frag_1,ML00007068,,6,[6*]NS(=O)(=O)c1cc(Cl)ccc1Cl,*NS(=O)(=O)c1cc(Cl)ccc1Cl,True,1,True,SINGLE,2026-03-19 06:57:53.166978
26167,validation_extract,ML00004080_frag_0,ML00004080,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:53.197247
26168,validation_extract,ML00004080_frag_1,ML00004080,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:53.197652
26169,validation_extract,ML00004080_frag_2,ML00004080,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.197874
26170,validation_extract,ML00004080_frag_3,ML00004080,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.198077
26171,validation_extract,ML00004080_frag_4,ML00004080,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.198274
26172,validation_extract,ML00004080_frag_5,ML00004080,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:57:53.198504
26173,validation_extract,ML00004080_frag_6,ML00004080,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.199020
26174,validation_extract,ML00004080_frag_7,ML00004080,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.199378
26175,validation_extract,ML00004080_frag_8,ML00004080,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.199629
26176,validation_extract,ML00006392_frag_0,ML00006392,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.258184
26177,validation_extract,ML00006392_frag_1,ML00006392,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:53.258616
26178,validation_extract,ML00006392_frag_2,ML00006392,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.258862
26179,validation_extract,ML00006392_frag_3,ML00006392,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:53.259132
26180,validation_extract,ML00006392_frag_4,ML00006392,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.259792
26181,validation_extract,ML00006392_frag_5,ML00006392,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.260059
26182,validation_extract,ML00006392_frag_6,ML00006392,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:53.260347
26183,validation_extract,ML00002331_frag_0,ML00002331,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.312506
26184,validation_extract,ML00002331_frag_1,ML00002331,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.312764
26185,validation_extract,ML00002331_frag_2,ML00002331,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.313006
26186,validation_extract,ML00002331_frag_3,ML00002331,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:53.313291
26187,validation_extract,ML00002331_frag_4,ML00002331,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.314099
26188,validation_extract,ML00002331_frag_5,ML00002331,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.314437
26189,validation_extract,ML00002331_frag_6,ML00002331,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.314720
26190,validation_extract,ML00008178_frag_0,ML00008178,,6,[6*]NS(C)(=O)=O,*NS(C)(=O)=O,True,1,True,SINGLE,2026-03-19 06:57:53.361641
26191,validation_extract,ML00004804_frag_0,ML00004804,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:53.397834
26192,validation_extract,ML00004804_frag_1,ML00004804,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:53.398311
26193,validation_extract,ML00004804_frag_2,ML00004804,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.398591
26194,validation_extract,ML00004804_frag_3,ML00004804,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.398844
26195,validation_extract,ML00004804_frag_4,ML00004804,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.399090
26196,validation_extract,ML00004804_frag_5,ML00004804,,12,[12*]CCN(NC(=O)OCC)C(=O)OCC,*CCN(NC(=O)OCC)C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:57:53.399461
26197,validation_extract,ML00004804_frag_6,ML00004804,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.399999
26198,validation_extract,ML00004804_frag_7,ML00004804,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.400275
26199,validation_extract,ML00004804_frag_8,ML00004804,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.400705
26200,validation_extract,ML00007065_frag_0,ML00007065,,3,[3*]C[C@@H](O)[C@@H]1CSC(=O)N1,*C[C@@H](O)[C@@H]1CSC(=O)N1,True,1,True,SINGLE,2026-03-19 06:57:53.464309
26201,validation_extract,ML00007065_frag_1,ML00007065,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.464616
26202,validation_extract,ML00007065_frag_2,ML00007065,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.464798
26203,validation_extract,ML00007065_frag_3,ML00007065,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.464957
26204,validation_extract,ML00002811_frag_0,ML00002811,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:53.509578
26205,validation_extract,ML00002811_frag_1,ML00002811,,4,[4*]COC1OC(C)C=CC1OC,*COC1OC(C)C=CC1OC,True,1,True,SINGLE,2026-03-19 06:57:53.509946
26206,validation_extract,ML00002811_frag_2,ML00002811,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.510180
26207,validation_extract,ML00002811_frag_3,ML00002811,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.510395
26208,validation_extract,ML00002811_frag_4,ML00002811,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:53.510731
26209,validation_extract,ML00002811_frag_5,ML00002811,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:53.511080
26210,validation_extract,ML00002811_frag_6,ML00002811,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.511388
26211,validation_extract,ML00002811_frag_7,ML00002811,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.511658
26212,validation_extract,ML00009616_frag_0,ML00009616,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:53.561669
26213,validation_extract,ML00009616_frag_1,ML00009616,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.561895
26214,validation_extract,ML00009616_frag_2,ML00009616,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.562099
26215,validation_extract,ML00009616_frag_3,ML00009616,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.562287
26216,validation_extract,ML00009616_frag_4,ML00009616,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.562469
26217,validation_extract,ML00009616_frag_5,ML00009616,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.562652
26218,validation_extract,ML00009616_frag_6,ML00009616,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.562836
26219,validation_extract,ML00009616_frag_7,ML00009616,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.563029
26220,validation_extract,ML00002292_frag_0,ML00002292,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.611450
26221,validation_extract,ML00002292_frag_1,ML00002292,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.611705
26222,validation_extract,ML00002292_frag_2,ML00002292,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.611927
26223,validation_extract,ML00002292_frag_3,ML00002292,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:53.612171
26224,validation_extract,ML00002292_frag_4,ML00002292,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.612752
26225,validation_extract,ML00002292_frag_5,ML00002292,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.613000
26226,validation_extract,ML00002292_frag_6,ML00002292,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:53.613253
26227,validation_extract,ML00002135_frag_0,ML00002135,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:53.658735
26228,validation_extract,ML00002135_frag_1,ML00002135,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.658976
26229,validation_extract,ML00002135_frag_2,ML00002135,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.659196
26230,validation_extract,ML00002135_frag_3,ML00002135,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.659394
26231,validation_extract,ML00002135_frag_4,ML00002135,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.659596
26232,validation_extract,ML00002135_frag_5,ML00002135,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.659790
26233,validation_extract,ML00002135_frag_6,ML00002135,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.659986
26234,validation_extract,ML00002135_frag_7,ML00002135,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.660193
26235,validation_extract,ML00011019_frag_0,ML00011019,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:53.707687
26236,validation_extract,ML00011019_frag_1,ML00011019,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.707912
26237,validation_extract,ML00011019_frag_2,ML00011019,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.708102
26238,validation_extract,ML00011019_frag_3,ML00011019,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.708347
26239,validation_extract,ML00011019_frag_4,ML00011019,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.708567
26240,validation_extract,ML00011019_frag_5,ML00011019,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.708769
26241,validation_extract,ML00011019_frag_6,ML00011019,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.708961
26242,validation_extract,ML00011019_frag_7,ML00011019,,15,[15*]O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,*O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.709295
26243,validation_extract,ML00009076_frag_0,ML00009076,,3,[3*][C@H](C)[C@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,*[C@H](C)[C@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:57:53.754109
26244,validation_extract,ML00009076_frag_1,ML00009076,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.754328
26245,validation_extract,ML00009076_frag_2,ML00009076,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.754523
26246,validation_extract,ML00009076_frag_3,ML00009076,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.754702
26247,validation_extract,ML00009076_frag_4,ML00009076,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.754875
26248,validation_extract,ML00009076_frag_5,ML00009076,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.755047
26249,validation_extract,ML00009076_frag_6,ML00009076,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.755215
26250,validation_extract,ML00009076_frag_7,ML00009076,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.755401
26251,validation_extract,ML00001430_frag_0,ML00001430,CHEMBL3244598,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.802197
26252,validation_extract,ML00001430_frag_1,ML00001430,CHEMBL3244598,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:53.802479
26253,validation_extract,ML00001430_frag_2,ML00001430,CHEMBL3244598,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.802697
26254,validation_extract,ML00001430_frag_3,ML00001430,CHEMBL3244598,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:53.802932
26255,validation_extract,ML00001430_frag_4,ML00001430,CHEMBL3244598,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.803448
26256,validation_extract,ML00001430_frag_5,ML00001430,CHEMBL3244598,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.803680
26257,validation_extract,ML00001430_frag_6,ML00001430,CHEMBL3244598,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.803887
26258,validation_extract,ML00010954_frag_0,ML00010954,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:53.848651
26259,validation_extract,ML00010954_frag_1,ML00010954,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.848848
26260,validation_extract,ML00010954_frag_2,ML00010954,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.849033
26261,validation_extract,ML00010954_frag_3,ML00010954,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.849214
26262,validation_extract,ML00010954_frag_4,ML00010954,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.849390
26263,validation_extract,ML00010954_frag_5,ML00010954,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:53.849592
26264,validation_extract,ML00010954_frag_6,ML00010954,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.849935
26265,validation_extract,ML00010954_frag_7,ML00010954,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.850118
26266,validation_extract,ML00010954_frag_8,ML00010954,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.850292
26267,validation_extract,ML00000177_frag_0,ML00000177,CHEMBL372255,3,[3*]/C(C)=C/c1csc(SC)n1,*/C(C)=C/c1csc(SC)n1,True,1,True,SINGLE,2026-03-19 06:57:53.898873
26268,validation_extract,ML00000177_frag_1,ML00000177,CHEMBL372255,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.899056
26269,validation_extract,ML00000177_frag_2,ML00000177,CHEMBL372255,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.899233
26270,validation_extract,ML00000177_frag_3,ML00000177,CHEMBL372255,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.899406
26271,validation_extract,ML00000177_frag_4,ML00000177,CHEMBL372255,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:53.899577
26272,validation_extract,ML00000177_frag_5,ML00000177,CHEMBL372255,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.899745
26273,validation_extract,ML00000177_frag_6,ML00000177,CHEMBL372255,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.899893
26274,validation_extract,ML00000177_frag_7,ML00000177,CHEMBL372255,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.900051
26275,validation_extract,ML00002726_frag_0,ML00002726,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.974435
26276,validation_extract,ML00002726_frag_1,ML00002726,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:53.974748
26277,validation_extract,ML00002726_frag_2,ML00002726,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:53.974975
26278,validation_extract,ML00002726_frag_3,ML00002726,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:53.975228
26279,validation_extract,ML00002726_frag_4,ML00002726,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:53.975771
26280,validation_extract,ML00002726_frag_5,ML00002726,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:53.976004
26281,validation_extract,ML00002726_frag_6,ML00002726,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:53.976267
26282,validation_extract,ML00003059_frag_0,ML00003059,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.020458
26283,validation_extract,ML00003059_frag_1,ML00003059,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:54.020870
26284,validation_extract,ML00003059_frag_2,ML00003059,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.021099
26285,validation_extract,ML00003059_frag_3,ML00003059,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.021315
26286,validation_extract,ML00003059_frag_4,ML00003059,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.021527
26287,validation_extract,ML00003059_frag_5,ML00003059,,12,[12*]CCCl,*CCCl,True,1,True,SINGLE,2026-03-19 06:57:54.021758
26288,validation_extract,ML00003059_frag_6,ML00003059,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1OCCC,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1OCCC,True,1,True,SINGLE,2026-03-19 06:57:54.022157
26289,validation_extract,ML00003059_frag_7,ML00003059,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.022373
26290,validation_extract,ML00003059_frag_8,ML00003059,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.022579
26291,validation_extract,ML00008955_frag_0,ML00008955,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.073082
26292,validation_extract,ML00008955_frag_1,ML00008955,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.073286
26293,validation_extract,ML00008955_frag_2,ML00008955,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.073473
26294,validation_extract,ML00008955_frag_3,ML00008955,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.073657
26295,validation_extract,ML00008955_frag_4,ML00008955,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.073834
26296,validation_extract,ML00008955_frag_5,ML00008955,,12,[12*]CCN1CCCC1,*CCN1CCCC1,True,1,True,SINGLE,2026-03-19 06:57:54.074092
26297,validation_extract,ML00008955_frag_6,ML00008955,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:54.074426
26298,validation_extract,ML00008955_frag_7,ML00008955,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.074608
26299,validation_extract,ML00008955_frag_8,ML00008955,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.074785
26300,validation_extract,ML00009243_frag_0,ML00009243,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.130547
26301,validation_extract,ML00009243_frag_1,ML00009243,,13,[13*]OC(=O)CCC(=O)OC(C)(C)C,*OC(=O)CCC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:57:54.130855
26302,validation_extract,ML00009243_frag_2,ML00009243,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.131047
26303,validation_extract,ML00009243_frag_3,ML00009243,,16,[16*]N(CCOc1ccccc1)C(C)=O,*N(CCOc1ccccc1)C(C)=O,True,1,True,SINGLE,2026-03-19 06:57:54.131375
26304,validation_extract,ML00005475_frag_0,ML00005475,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.166399
26305,validation_extract,ML00005475_frag_1,ML00005475,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.166645
26306,validation_extract,ML00005475_frag_2,ML00005475,,6,[6*]N(C)C,*N(C)C,True,1,True,SINGLE,2026-03-19 06:57:54.166902
26307,validation_extract,ML00005475_frag_3,ML00005475,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:54.167172
26308,validation_extract,ML00005475_frag_4,ML00005475,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.167399
26309,validation_extract,ML00005475_frag_5,ML00005475,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:54.167647
26310,validation_extract,ML00005475_frag_6,ML00005475,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:54.168202
26311,validation_extract,ML00005475_frag_7,ML00005475,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:54.168453
26312,validation_extract,ML00005475_frag_8,ML00005475,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:54.168724
26313,validation_extract,ML00005887_frag_0,ML00005887,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:54.227235
26314,validation_extract,ML00005887_frag_1,ML00005887,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:54.227483
26315,validation_extract,ML00005887_frag_2,ML00005887,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.227701
26316,validation_extract,ML00005887_frag_3,ML00005887,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.227910
26317,validation_extract,ML00005887_frag_4,ML00005887,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.228110
26318,validation_extract,ML00005887_frag_5,ML00005887,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.228308
26319,validation_extract,ML00005887_frag_6,ML00005887,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.228505
26320,validation_extract,ML00005887_frag_7,ML00005887,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:54.228715
26321,validation_extract,ML00006836_frag_0,ML00006836,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.286941
26322,validation_extract,ML00006836_frag_1,ML00006836,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:54.287145
26323,validation_extract,ML00006836_frag_2,ML00006836,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.287324
26324,validation_extract,ML00006836_frag_3,ML00006836,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.287496
26325,validation_extract,ML00006836_frag_4,ML00006836,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.287659
26326,validation_extract,ML00006836_frag_5,ML00006836,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.287850
26327,validation_extract,ML00006836_frag_6,ML00006836,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.288009
26328,validation_extract,ML00003391_frag_0,ML00003391,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.336258
26329,validation_extract,ML00003391_frag_1,ML00003391,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:54.336636
26330,validation_extract,ML00003391_frag_2,ML00003391,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.336852
26331,validation_extract,ML00003391_frag_3,ML00003391,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.337063
26332,validation_extract,ML00003391_frag_4,ML00003391,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.337273
26333,validation_extract,ML00003391_frag_5,ML00003391,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:54.337498
26334,validation_extract,ML00003391_frag_6,ML00003391,,13,[13*]OC1CC(N(C)C)C(O)C(C)O1,*OC1CC(N(C)C)C(O)C(C)O1,True,1,True,SINGLE,2026-03-19 06:57:54.337828
26335,validation_extract,ML00003391_frag_7,ML00003391,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.338041
26336,validation_extract,ML00003391_frag_8,ML00003391,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.338236
26337,validation_extract,ML00009212_frag_0,ML00009212,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.399007
26338,validation_extract,ML00009212_frag_1,ML00009212,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.399206
26339,validation_extract,ML00009212_frag_2,ML00009212,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.399397
26340,validation_extract,ML00009212_frag_3,ML00009212,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.399596
26341,validation_extract,ML00009212_frag_4,ML00009212,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.399779
26342,validation_extract,ML00009212_frag_5,ML00009212,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:54.399984
26343,validation_extract,ML00009212_frag_6,ML00009212,,13,[13*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:54.400333
26344,validation_extract,ML00009212_frag_7,ML00009212,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.400517
26345,validation_extract,ML00009212_frag_8,ML00009212,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:54.400737
26346,validation_extract,ML00007672_frag_0,ML00007672,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:54.461352
26347,validation_extract,ML00007672_frag_1,ML00007672,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.461543
26348,validation_extract,ML00007672_frag_2,ML00007672,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.461724
26349,validation_extract,ML00007672_frag_3,ML00007672,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.461899
26350,validation_extract,ML00007672_frag_4,ML00007672,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.462069
26351,validation_extract,ML00007672_frag_5,ML00007672,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.462239
26352,validation_extract,ML00007672_frag_6,ML00007672,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.462410
26353,validation_extract,ML00007672_frag_7,ML00007672,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.462590
26354,validation_extract,ML00007672_frag_8,ML00007672,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.462759
26355,validation_extract,ML00007672_frag_9,ML00007672,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.462918
26356,validation_extract,ML00009605_frag_0,ML00009605,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.517065
26357,validation_extract,ML00009605_frag_1,ML00009605,,4,[4*]CO[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,*CO[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:54.517505
26358,validation_extract,ML00009605_frag_2,ML00009605,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.517736
26359,validation_extract,ML00009605_frag_3,ML00009605,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.517934
26360,validation_extract,ML00009605_frag_4,ML00009605,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.518133
26361,validation_extract,ML00009605_frag_5,ML00009605,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:54.518495
26362,validation_extract,ML00009605_frag_6,ML00009605,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.518692
26363,validation_extract,ML00009991_frag_0,ML00009991,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:54.568250
26364,validation_extract,ML00009991_frag_1,ML00009991,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.568463
26365,validation_extract,ML00009991_frag_2,ML00009991,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.568643
26366,validation_extract,ML00009991_frag_3,ML00009991,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.568816
26367,validation_extract,ML00009991_frag_4,ML00009991,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.568982
26368,validation_extract,ML00009991_frag_5,ML00009991,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.569150
26369,validation_extract,ML00009991_frag_6,ML00009991,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.569316
26370,validation_extract,ML00009991_frag_7,ML00009991,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.569476
26371,validation_extract,ML00009252_frag_0,ML00009252,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:54.612445
26372,validation_extract,ML00009252_frag_1,ML00009252,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.612653
26373,validation_extract,ML00009252_frag_2,ML00009252,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.612841
26374,validation_extract,ML00009252_frag_3,ML00009252,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.613033
26375,validation_extract,ML00009252_frag_4,ML00009252,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.613211
26376,validation_extract,ML00009252_frag_5,ML00009252,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:54.613423
26377,validation_extract,ML00007183_frag_0,ML00007183,,3,[3*]C(C)=Cc1coc(C)n1,*C(C)=Cc1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:54.665205
26378,validation_extract,ML00007183_frag_1,ML00007183,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.665391
26379,validation_extract,ML00007183_frag_2,ML00007183,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.665567
26380,validation_extract,ML00007183_frag_3,ML00007183,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.665737
26381,validation_extract,ML00007183_frag_4,ML00007183,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.665896
26382,validation_extract,ML00007183_frag_5,ML00007183,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.666057
26383,validation_extract,ML00007183_frag_6,ML00007183,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.666221
26384,validation_extract,ML00007183_frag_7,ML00007183,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.666375
26385,validation_extract,ML00007183_frag_8,ML00007183,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.666534
26386,validation_extract,ML00007160_frag_0,ML00007160,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:54.714123
26387,validation_extract,ML00007160_frag_1,ML00007160,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.714320
26388,validation_extract,ML00007160_frag_2,ML00007160,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.714501
26389,validation_extract,ML00007160_frag_3,ML00007160,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.714665
26390,validation_extract,ML00007160_frag_4,ML00007160,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.714832
26391,validation_extract,ML00007160_frag_5,ML00007160,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.714994
26392,validation_extract,ML00007160_frag_6,ML00007160,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.715153
26393,validation_extract,ML00007160_frag_7,ML00007160,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.715307
26394,validation_extract,ML00007160_frag_8,ML00007160,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.715462
26395,validation_extract,ML00008994_frag_0,ML00008994,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.764291
26396,validation_extract,ML00008994_frag_1,ML00008994,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.764500
26397,validation_extract,ML00008994_frag_2,ML00008994,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.764694
26398,validation_extract,ML00008994_frag_3,ML00008994,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.764892
26399,validation_extract,ML00008994_frag_4,ML00008994,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.765078
26400,validation_extract,ML00008994_frag_5,ML00008994,,12,[12*]CCNCCN(C)C,*CCNCCN(C)C,True,1,True,SINGLE,2026-03-19 06:57:54.765336
26401,validation_extract,ML00008994_frag_6,ML00008994,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:54.765687
26402,validation_extract,ML00008994_frag_7,ML00008994,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.765874
26403,validation_extract,ML00008994_frag_8,ML00008994,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.766056
26404,validation_extract,ML00001119_frag_0,ML00001119,CHEMBL558945,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:54.834221
26405,validation_extract,ML00001119_frag_1,ML00001119,CHEMBL558945,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.834473
26406,validation_extract,ML00001119_frag_2,ML00001119,CHEMBL558945,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.834660
26407,validation_extract,ML00001119_frag_3,ML00001119,CHEMBL558945,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.834837
26408,validation_extract,ML00001119_frag_4,ML00001119,CHEMBL558945,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.835012
26409,validation_extract,ML00001119_frag_5,ML00001119,CHEMBL558945,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.835183
26410,validation_extract,ML00001119_frag_6,ML00001119,CHEMBL558945,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.835355
26411,validation_extract,ML00001119_frag_7,ML00001119,CHEMBL558945,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.835525
26412,validation_extract,ML00002291_frag_0,ML00002291,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.880576
26413,validation_extract,ML00002291_frag_1,ML00002291,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.880829
26414,validation_extract,ML00002291_frag_2,ML00002291,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.881051
26415,validation_extract,ML00002291_frag_3,ML00002291,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:54.881303
26416,validation_extract,ML00002291_frag_4,ML00002291,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:54.881799
26417,validation_extract,ML00002291_frag_5,ML00002291,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:54.882039
26418,validation_extract,ML00002291_frag_6,ML00002291,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:54.882294
26419,validation_extract,ML00009566_frag_0,ML00009566,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:54.935720
26420,validation_extract,ML00009566_frag_1,ML00009566,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.935950
26421,validation_extract,ML00009566_frag_2,ML00009566,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.936154
26422,validation_extract,ML00009566_frag_3,ML00009566,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:54.936352
26423,validation_extract,ML00009566_frag_4,ML00009566,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.936542
26424,validation_extract,ML00009566_frag_5,ML00009566,,12,[12*]CCN(C)CCN(C)C(=O)CN,*CCN(C)CCN(C)C(=O)CN,True,1,True,SINGLE,2026-03-19 06:57:54.936849
26425,validation_extract,ML00009566_frag_6,ML00009566,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:54.937204
26426,validation_extract,ML00009566_frag_7,ML00009566,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:54.937401
26427,validation_extract,ML00009566_frag_8,ML00009566,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:54.937589
26428,validation_extract,ML00006806_frag_0,ML00006806,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1C,*=NOC(=O)COc1ccc(Cl)cc1C,True,1,True,DOUBLE,2026-03-19 06:57:54.989619
26429,validation_extract,ML00009063_frag_0,ML00009063,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.049747
26430,validation_extract,ML00009063_frag_1,ML00009063,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.050028
26431,validation_extract,ML00009063_frag_2,ML00009063,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.050302
26432,validation_extract,ML00009063_frag_3,ML00009063,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.050713
26433,validation_extract,ML00009063_frag_4,ML00009063,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.050946
26434,validation_extract,ML00009063_frag_5,ML00009063,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.051195
26435,validation_extract,ML00009063_frag_6,ML00009063,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2CC[C@@H](O)[C@H](C)O2)[C@H](N)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2CC[C@@H](O)[C@H](C)O2)[C@H](N)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.051781
26436,validation_extract,ML00009063_frag_7,ML00009063,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.051998
26437,validation_extract,ML00009063_frag_8,ML00009063,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.052198
26438,validation_extract,ML00003896_frag_0,ML00003896,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.115748
26439,validation_extract,ML00003896_frag_1,ML00003896,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.116014
26440,validation_extract,ML00003896_frag_2,ML00003896,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.116263
26441,validation_extract,ML00003896_frag_3,ML00003896,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.116661
26442,validation_extract,ML00003896_frag_4,ML00003896,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.117235
26443,validation_extract,ML00003896_frag_5,ML00003896,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:55.117583
26444,validation_extract,ML00003896_frag_6,ML00003896,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:55.117840
26445,validation_extract,ML00006601_frag_0,ML00006601,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.175770
26446,validation_extract,ML00006601_frag_1,ML00006601,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:55.175974
26447,validation_extract,ML00006601_frag_2,ML00006601,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.176165
26448,validation_extract,ML00006601_frag_3,ML00006601,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.176452
26449,validation_extract,ML00006601_frag_4,ML00006601,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.176635
26450,validation_extract,ML00006601_frag_5,ML00006601,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.176835
26451,validation_extract,ML00006601_frag_6,ML00006601,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.177000
26452,validation_extract,ML00006601_frag_7,ML00006601,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.177161
26453,validation_extract,ML00006601_frag_8,ML00006601,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.177320
26454,validation_extract,ML00002333_frag_0,ML00002333,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.266983
26455,validation_extract,ML00002333_frag_1,ML00002333,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.267443
26456,validation_extract,ML00002333_frag_2,ML00002333,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.267730
26457,validation_extract,ML00002333_frag_3,ML00002333,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.268022
26458,validation_extract,ML00002333_frag_4,ML00002333,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.268747
26459,validation_extract,ML00002333_frag_5,ML00002333,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:55.268995
26460,validation_extract,ML00002333_frag_6,ML00002333,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:55.269247
26461,validation_extract,ML00010566_frag_0,ML00010566,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.350788
26462,validation_extract,ML00010566_frag_1,ML00010566,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:55.351016
26463,validation_extract,ML00010566_frag_2,ML00010566,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.351226
26464,validation_extract,ML00010566_frag_3,ML00010566,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.351423
26465,validation_extract,ML00010566_frag_4,ML00010566,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.351612
26466,validation_extract,ML00010566_frag_5,ML00010566,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.351815
26467,validation_extract,ML00010566_frag_6,ML00010566,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.352201
26468,validation_extract,ML00010566_frag_7,ML00010566,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.352393
26469,validation_extract,ML00010566_frag_8,ML00010566,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.352576
26470,validation_extract,ML00003054_frag_0,ML00003054,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.408630
26471,validation_extract,ML00003054_frag_1,ML00003054,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.408901
26472,validation_extract,ML00003054_frag_2,ML00003054,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.409130
26473,validation_extract,ML00003054_frag_3,ML00003054,,12,[12*]CCN,*CCN,True,1,True,SINGLE,2026-03-19 06:57:55.409378
26474,validation_extract,ML00003054_frag_4,ML00003054,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:55.409901
26475,validation_extract,ML00003054_frag_5,ML00003054,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:55.410141
26476,validation_extract,ML00003054_frag_6,ML00003054,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:55.410392
26477,validation_extract,ML00010955_frag_0,ML00010955,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.460421
26478,validation_extract,ML00010955_frag_1,ML00010955,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:55.460664
26479,validation_extract,ML00010955_frag_2,ML00010955,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.460866
26480,validation_extract,ML00010955_frag_3,ML00010955,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.461059
26481,validation_extract,ML00010955_frag_4,ML00010955,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.461245
26482,validation_extract,ML00010955_frag_5,ML00010955,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.461453
26483,validation_extract,ML00010955_frag_6,ML00010955,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.461812
26484,validation_extract,ML00010955_frag_7,ML00010955,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.462000
26485,validation_extract,ML00008987_frag_0,ML00008987,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:55.523312
26486,validation_extract,ML00008987_frag_1,ML00008987,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.523576
26487,validation_extract,ML00008987_frag_2,ML00008987,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.523804
26488,validation_extract,ML00008987_frag_3,ML00008987,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.524025
26489,validation_extract,ML00008987_frag_4,ML00008987,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.524229
26490,validation_extract,ML00008987_frag_5,ML00008987,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:57:55.524469
26491,validation_extract,ML00009088_frag_0,ML00009088,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.570203
26492,validation_extract,ML00009088_frag_1,ML00009088,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:55.570611
26493,validation_extract,ML00009088_frag_2,ML00009088,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.570851
26494,validation_extract,ML00009088_frag_3,ML00009088,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.571053
26495,validation_extract,ML00009088_frag_4,ML00009088,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.571249
26496,validation_extract,ML00009088_frag_5,ML00009088,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.571444
26497,validation_extract,ML00009088_frag_6,ML00009088,,13,[13*]OC1OC(C)CC(OC)C1O,*OC1OC(C)CC(OC)C1O,True,1,True,SINGLE,2026-03-19 06:57:55.571760
26498,validation_extract,ML00009088_frag_7,ML00009088,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.571997
26499,validation_extract,ML00009379_frag_0,ML00009379,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.628178
26500,validation_extract,ML00009379_frag_1,ML00009379,,4,[4*]COC(=O)Nc1cc(F)cc(F)c1,*COC(=O)Nc1cc(F)cc(F)c1,True,1,True,SINGLE,2026-03-19 06:57:55.628600
26501,validation_extract,ML00009379_frag_2,ML00009379,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.628832
26502,validation_extract,ML00009379_frag_3,ML00009379,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.629101
26503,validation_extract,ML00009379_frag_4,ML00009379,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.629371
26504,validation_extract,ML00009379_frag_5,ML00009379,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:55.629593
26505,validation_extract,ML00009379_frag_6,ML00009379,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.630150
26506,validation_extract,ML00009379_frag_7,ML00009379,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.630368
26507,validation_extract,ML00009379_frag_8,ML00009379,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.630609
26508,validation_extract,ML00002273_frag_0,ML00002273,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.696031
26509,validation_extract,ML00002273_frag_1,ML00002273,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:55.696370
26510,validation_extract,ML00002273_frag_2,ML00002273,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.696617
26511,validation_extract,ML00002273_frag_3,ML00002273,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.696881
26512,validation_extract,ML00002273_frag_4,ML00002273,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.697578
26513,validation_extract,ML00002273_frag_5,ML00002273,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:55.697946
26514,validation_extract,ML00002273_frag_6,ML00002273,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:55.698295
26515,validation_extract,ML00004735_frag_0,ML00004735,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.797554
26516,validation_extract,ML00004735_frag_1,ML00004735,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:55.797865
26517,validation_extract,ML00004735_frag_2,ML00004735,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.798128
26518,validation_extract,ML00004735_frag_3,ML00004735,,9,[9*]=NOCC(=O)N1CCN(c2ccccc2)CC1,*=NOCC(=O)N1CCN(c2ccccc2)CC1,True,1,True,DOUBLE,2026-03-19 06:57:55.798637
26519,validation_extract,ML00004735_frag_4,ML00004735,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.798890
26520,validation_extract,ML00004735_frag_5,ML00004735,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:55.799251
26521,validation_extract,ML00004735_frag_6,ML00004735,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.799667
26522,validation_extract,ML00004735_frag_7,ML00004735,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.799910
26523,validation_extract,ML00004735_frag_8,ML00004735,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.800146
26524,validation_extract,ML00001281_frag_0,ML00001281,CHEMBL3251859,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.856903
26525,validation_extract,ML00001281_frag_1,ML00001281,CHEMBL3251859,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.857171
26526,validation_extract,ML00001281_frag_2,ML00001281,CHEMBL3251859,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.857410
26527,validation_extract,ML00001281_frag_3,ML00001281,CHEMBL3251859,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.857743
26528,validation_extract,ML00001281_frag_4,ML00001281,CHEMBL3251859,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:55.858495
26529,validation_extract,ML00001281_frag_5,ML00001281,CHEMBL3251859,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:55.858832
26530,validation_extract,ML00001281_frag_6,ML00001281,CHEMBL3251859,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.859104
26531,validation_extract,ML00008458_frag_0,ML00008458,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.903985
26532,validation_extract,ML00008458_frag_1,ML00008458,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.904181
26533,validation_extract,ML00008458_frag_2,ML00008458,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:55.904361
26534,validation_extract,ML00008458_frag_3,ML00008458,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.904518
26535,validation_extract,ML00008458_frag_4,ML00008458,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.904671
26536,validation_extract,ML00008458_frag_5,ML00008458,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.904822
26537,validation_extract,ML00008458_frag_6,ML00008458,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.904966
26538,validation_extract,ML00003281_frag_0,ML00003281,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:55.950670
26539,validation_extract,ML00003281_frag_1,ML00003281,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:55.950885
26540,validation_extract,ML00003281_frag_2,ML00003281,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.951086
26541,validation_extract,ML00003281_frag_3,ML00003281,,9,[9*]=NOCCOc1ccccc1,*=NOCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:55.951450
26542,validation_extract,ML00003281_frag_4,ML00003281,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.951656
26543,validation_extract,ML00003281_frag_5,ML00003281,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:55.951875
26544,validation_extract,ML00003281_frag_6,ML00003281,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:55.952260
26545,validation_extract,ML00003281_frag_7,ML00003281,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:55.952550
26546,validation_extract,ML00003281_frag_8,ML00003281,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:55.952742
26547,validation_extract,ML00002396_frag_0,ML00002396,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:56.027523
26548,validation_extract,ML00002396_frag_1,ML00002396,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.027787
26549,validation_extract,ML00002396_frag_2,ML00002396,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.028014
26550,validation_extract,ML00002396_frag_3,ML00002396,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.028231
26551,validation_extract,ML00002396_frag_4,ML00002396,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.028433
26552,validation_extract,ML00002396_frag_5,ML00002396,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.028631
26553,validation_extract,ML00002396_frag_6,ML00002396,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.028829
26554,validation_extract,ML00002396_frag_7,ML00002396,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.029046
26555,validation_extract,ML00002666_frag_0,ML00002666,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.111653
26556,validation_extract,ML00002666_frag_1,ML00002666,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:56.112063
26557,validation_extract,ML00002666_frag_2,ML00002666,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.112297
26558,validation_extract,ML00002666_frag_3,ML00002666,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.112522
26559,validation_extract,ML00002666_frag_4,ML00002666,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.112742
26560,validation_extract,ML00002666_frag_5,ML00002666,,12,[12*]C/C=C/C(=O)O,*C/C=C/C(=O)O,True,1,True,SINGLE,2026-03-19 06:57:56.113032
26561,validation_extract,ML00002666_frag_6,ML00002666,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:56.113395
26562,validation_extract,ML00002666_frag_7,ML00002666,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.113612
26563,validation_extract,ML00002666_frag_8,ML00002666,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.113832
26564,validation_extract,ML00003226_frag_0,ML00003226,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.171637
26565,validation_extract,ML00003226_frag_1,ML00003226,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:56.171873
26566,validation_extract,ML00003226_frag_2,ML00003226,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.172089
26567,validation_extract,ML00003226_frag_3,ML00003226,,9,[9*]=NOCC#Cc1cnc2ccccc2c1,*=NOCC#Cc1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:56.172509
26568,validation_extract,ML00003226_frag_4,ML00003226,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.172723
26569,validation_extract,ML00003226_frag_5,ML00003226,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:56.172957
26570,validation_extract,ML00003226_frag_6,ML00003226,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.173326
26571,validation_extract,ML00003226_frag_7,ML00003226,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.173533
26572,validation_extract,ML00003226_frag_8,ML00003226,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.173737
26573,validation_extract,ML00009277_frag_0,ML00009277,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.236510
26574,validation_extract,ML00009277_frag_1,ML00009277,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.236714
26575,validation_extract,ML00009277_frag_2,ML00009277,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.236911
26576,validation_extract,ML00009277_frag_3,ML00009277,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.237102
26577,validation_extract,ML00009277_frag_4,ML00009277,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.237285
26578,validation_extract,ML00009277_frag_5,ML00009277,,12,[12*]C=C=CC(C)=O,*C=C=CC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:56.237525
26579,validation_extract,ML00009277_frag_6,ML00009277,,13,[13*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.237863
26580,validation_extract,ML00009277_frag_7,ML00009277,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.238048
26581,validation_extract,ML00009277_frag_8,ML00009277,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.238227
26582,validation_extract,ML00002923_frag_0,ML00002923,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.294260
26583,validation_extract,ML00002923_frag_1,ML00002923,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:56.294624
26584,validation_extract,ML00002923_frag_2,ML00002923,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.294850
26585,validation_extract,ML00002923_frag_3,ML00002923,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:56.295087
26586,validation_extract,ML00002923_frag_4,ML00002923,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.295568
26587,validation_extract,ML00002923_frag_5,ML00002923,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.295798
26588,validation_extract,ML00002923_frag_6,ML00002923,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.296016
26589,validation_extract,ML00001678_frag_0,ML00001678,CHEMBL399595,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.339353
26590,validation_extract,ML00001678_frag_1,ML00001678,CHEMBL399595,16,[16*]N,*N,True,1,True,SINGLE,2026-03-19 06:57:56.339528
26591,validation_extract,ML00010517_frag_0,ML00010517,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.364068
26592,validation_extract,ML00010517_frag_1,ML00010517,,4,[4*]COC1OC(C)C(O)C(O)C1OC,*COC1OC(C)C(O)C(O)C1OC,True,1,True,SINGLE,2026-03-19 06:57:56.364411
26593,validation_extract,ML00010517_frag_2,ML00010517,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.364624
26594,validation_extract,ML00010517_frag_3,ML00010517,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.364812
26595,validation_extract,ML00010517_frag_4,ML00010517,,13,[13*]OC1OC(C)CC(O)C1O,*OC1OC(C)CC(O)C1O,True,1,True,SINGLE,2026-03-19 06:57:56.365105
26596,validation_extract,ML00010517_frag_5,ML00010517,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.365293
26597,validation_extract,ML00002688_frag_0,ML00002688,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.406240
26598,validation_extract,ML00002688_frag_1,ML00002688,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.406473
26599,validation_extract,ML00002688_frag_2,ML00002688,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:56.406870
26600,validation_extract,ML00002688_frag_3,ML00002688,,7,[7*]SC[C@@H](NC(C)=O)C(=O)O,*SC[C@@H](NC(C)=O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:57:56.407203
26601,validation_extract,ML00002688_frag_4,ML00002688,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.407429
26602,validation_extract,ML00002688_frag_5,ML00002688,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.407643
26603,validation_extract,ML00002688_frag_6,ML00002688,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.407856
26604,validation_extract,ML00002688_frag_7,ML00002688,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.408213
26605,validation_extract,ML00002688_frag_8,ML00002688,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.408428
26606,validation_extract,ML00003493_frag_0,ML00003493,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.462664
26607,validation_extract,ML00003493_frag_1,ML00003493,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.462908
26608,validation_extract,ML00003493_frag_2,ML00003493,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.463123
26609,validation_extract,ML00003493_frag_3,ML00003493,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:56.463364
26610,validation_extract,ML00003493_frag_4,ML00003493,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.463912
26611,validation_extract,ML00003493_frag_5,ML00003493,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.464144
26612,validation_extract,ML00003493_frag_6,ML00003493,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:56.464392
26613,validation_extract,ML00004657_frag_0,ML00004657,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.520756
26614,validation_extract,ML00004657_frag_1,ML00004657,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.521687
26615,validation_extract,ML00004657_frag_2,ML00004657,,6,[6*]N(C)Cc1ccccc1,*N(C)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:56.522104
26616,validation_extract,ML00004657_frag_3,ML00004657,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:56.522649
26617,validation_extract,ML00004657_frag_4,ML00004657,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.523082
26618,validation_extract,ML00004657_frag_5,ML00004657,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:56.523394
26619,validation_extract,ML00004657_frag_6,ML00004657,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.524178
26620,validation_extract,ML00004657_frag_7,ML00004657,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.524470
26621,validation_extract,ML00004657_frag_8,ML00004657,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:56.524776
26622,validation_extract,ML00002557_frag_0,ML00002557,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.594810
26623,validation_extract,ML00002557_frag_1,ML00002557,,9,[9*]O[C@@H]1C[C@](C)(O)[C@H](O)CO1,*O[C@@H]1C[C@](C)(O)[C@H](O)CO1,True,1,True,SINGLE,2026-03-19 06:57:56.595216
26624,validation_extract,ML00002557_frag_2,ML00002557,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.595456
26625,validation_extract,ML00002557_frag_3,ML00002557,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:57:56.595697
26626,validation_extract,ML00002557_frag_4,ML00002557,,13,[13*]O[C@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.596214
26627,validation_extract,ML00002557_frag_5,ML00002557,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.596446
26628,validation_extract,ML00002557_frag_6,ML00002557,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.596659
26629,validation_extract,ML00007042_frag_0,ML00007042,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.650992
26630,validation_extract,ML00007042_frag_1,ML00007042,,6,[6*]NS(=O)(=O)c1ccccc1[N+](=O)[O-],*NS(=O)(=O)c1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:57:56.651349
26631,validation_extract,ML00005941_frag_0,ML00005941,,3,[3*]C(C)C(O)C(C)C1(OC)CC(OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(OC)CC(OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:56.678604
26632,validation_extract,ML00005941_frag_1,ML00005941,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.678857
26633,validation_extract,ML00005941_frag_2,ML00005941,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.679083
26634,validation_extract,ML00005941_frag_3,ML00005941,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.679297
26635,validation_extract,ML00005941_frag_4,ML00005941,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.679506
26636,validation_extract,ML00005941_frag_5,ML00005941,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.679714
26637,validation_extract,ML00005941_frag_6,ML00005941,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.679919
26638,validation_extract,ML00005941_frag_7,ML00005941,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.680139
26639,validation_extract,ML00010944_frag_0,ML00010944,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.726282
26640,validation_extract,ML00010944_frag_1,ML00010944,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.726495
26641,validation_extract,ML00010944_frag_2,ML00010944,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.726691
26642,validation_extract,ML00010944_frag_3,ML00010944,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.726880
26643,validation_extract,ML00010944_frag_4,ML00010944,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.727057
26644,validation_extract,ML00010944_frag_5,ML00010944,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:56.727262
26645,validation_extract,ML00010944_frag_6,ML00010944,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.727607
26646,validation_extract,ML00010944_frag_7,ML00010944,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.727791
26647,validation_extract,ML00010944_frag_8,ML00010944,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.727965
26648,validation_extract,ML00006261_frag_0,ML00006261,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.790655
26649,validation_extract,ML00006261_frag_1,ML00006261,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:56.791098
26650,validation_extract,ML00006261_frag_2,ML00006261,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.791356
26651,validation_extract,ML00006261_frag_3,ML00006261,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.791597
26652,validation_extract,ML00006261_frag_4,ML00006261,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.791830
26653,validation_extract,ML00006261_frag_5,ML00006261,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:56.792189
26654,validation_extract,ML00006261_frag_6,ML00006261,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:56.792655
26655,validation_extract,ML00006261_frag_7,ML00006261,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.792905
26656,validation_extract,ML00006261_frag_8,ML00006261,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.793132
26657,validation_extract,ML00002733_frag_0,ML00002733,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:56.854731
26658,validation_extract,ML00002733_frag_1,ML00002733,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.854981
26659,validation_extract,ML00002733_frag_2,ML00002733,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.855210
26660,validation_extract,ML00002733_frag_3,ML00002733,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.855425
26661,validation_extract,ML00002733_frag_4,ML00002733,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.855631
26662,validation_extract,ML00002733_frag_5,ML00002733,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.855884
26663,validation_extract,ML00002733_frag_6,ML00002733,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.856153
26664,validation_extract,ML00002733_frag_7,ML00002733,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.856394
26665,validation_extract,ML00002917_frag_0,ML00002917,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.931777
26666,validation_extract,ML00002917_frag_1,ML00002917,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:56.932163
26667,validation_extract,ML00002917_frag_2,ML00002917,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.932515
26668,validation_extract,ML00002917_frag_3,ML00002917,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:56.932759
26669,validation_extract,ML00002917_frag_4,ML00002917,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.933272
26670,validation_extract,ML00002917_frag_5,ML00002917,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:56.933508
26671,validation_extract,ML00002917_frag_6,ML00002917,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.933724
26672,validation_extract,ML00005784_frag_0,ML00005784,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:56.994670
26673,validation_extract,ML00005784_frag_1,ML00005784,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:56.995126
26674,validation_extract,ML00005784_frag_2,ML00005784,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.995540
26675,validation_extract,ML00005784_frag_3,ML00005784,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:56.995795
26676,validation_extract,ML00005784_frag_4,ML00005784,,10,[10*]C/C=C1\NC(C(=O)OCC)CS1,*C/C=C1\NC(C(=O)OCC)CS1,True,1,True,SINGLE,2026-03-19 06:57:56.996200
26677,validation_extract,ML00005784_frag_5,ML00005784,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:56.996751
26678,validation_extract,ML00005784_frag_6,ML00005784,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:56.997058
26679,validation_extract,ML00005784_frag_7,ML00005784,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:56.997316
26680,validation_extract,ML00004179_frag_0,ML00004179,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:57.052574
26681,validation_extract,ML00004179_frag_1,ML00004179,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:57:57.052994
26682,validation_extract,ML00004179_frag_2,ML00004179,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.053806
26683,validation_extract,ML00004179_frag_3,ML00004179,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.054131
26684,validation_extract,ML00004179_frag_4,ML00004179,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.054369
26685,validation_extract,ML00004179_frag_5,ML00004179,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.054667
26686,validation_extract,ML00004179_frag_6,ML00004179,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:57.055520
26687,validation_extract,ML00004179_frag_7,ML00004179,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.055815
26688,validation_extract,ML00004179_frag_8,ML00004179,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.056054
26689,validation_extract,ML00004822_frag_0,ML00004822,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:57.129005
26690,validation_extract,ML00004822_frag_1,ML00004822,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:57.129655
26691,validation_extract,ML00004822_frag_2,ML00004822,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.129957
26692,validation_extract,ML00004822_frag_3,ML00004822,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.130303
26693,validation_extract,ML00004822_frag_4,ML00004822,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.130557
26694,validation_extract,ML00004822_frag_5,ML00004822,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:57:57.131140
26695,validation_extract,ML00004822_frag_6,ML00004822,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OCCC)[C@H](N(C)C)[C@H]1OCCC,*O[C@@H]1O[C@H](C)[C@@H](OCCC)[C@H](N(C)C)[C@H]1OCCC,True,1,True,SINGLE,2026-03-19 06:57:57.131675
26696,validation_extract,ML00004822_frag_7,ML00004822,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.131944
26697,validation_extract,ML00004822_frag_8,ML00004822,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.132213
26698,validation_extract,ML00009062_frag_0,ML00009062,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:57.202200
26699,validation_extract,ML00009062_frag_1,ML00009062,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.202412
26700,validation_extract,ML00009062_frag_2,ML00009062,,4,[4*]CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,*CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.202779
26701,validation_extract,ML00009062_frag_3,ML00009062,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.202985
26702,validation_extract,ML00009062_frag_4,ML00009062,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.203176
26703,validation_extract,ML00009062_frag_5,ML00009062,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.203360
26704,validation_extract,ML00009062_frag_6,ML00009062,,13,[13*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.203693
26705,validation_extract,ML00009062_frag_7,ML00009062,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.203881
26706,validation_extract,ML00001301_frag_0,ML00001301,CHEMBL3244602,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.279135
26707,validation_extract,ML00001301_frag_1,ML00001301,CHEMBL3244602,9,[9*]OC(=O)CCl,*OC(=O)CCl,True,1,True,SINGLE,2026-03-19 06:57:57.279590
26708,validation_extract,ML00001301_frag_2,ML00001301,CHEMBL3244602,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.279862
26709,validation_extract,ML00001301_frag_3,ML00001301,CHEMBL3244602,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.280143
26710,validation_extract,ML00001301_frag_4,ML00001301,CHEMBL3244602,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.280812
26711,validation_extract,ML00001301_frag_5,ML00001301,CHEMBL3244602,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.281371
26712,validation_extract,ML00001301_frag_6,ML00001301,CHEMBL3244602,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.281615
26713,validation_extract,ML00002703_frag_0,ML00002703,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.344132
26714,validation_extract,ML00002703_frag_1,ML00002703,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.344509
26715,validation_extract,ML00002703_frag_2,ML00002703,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.344737
26716,validation_extract,ML00002703_frag_3,ML00002703,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.344984
26717,validation_extract,ML00002703_frag_4,ML00002703,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.345732
26718,validation_extract,ML00002703_frag_5,ML00002703,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.346017
26719,validation_extract,ML00002703_frag_6,ML00002703,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:57.346318
26720,validation_extract,ML00009592_frag_0,ML00009592,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:57.395737
26721,validation_extract,ML00009592_frag_1,ML00009592,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.396000
26722,validation_extract,ML00009592_frag_2,ML00009592,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.396234
26723,validation_extract,ML00009592_frag_3,ML00009592,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.396432
26724,validation_extract,ML00009592_frag_4,ML00009592,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.396643
26725,validation_extract,ML00009592_frag_5,ML00009592,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.396962
26726,validation_extract,ML00009592_frag_6,ML00009592,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.397193
26727,validation_extract,ML00009592_frag_7,ML00009592,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.397409
26728,validation_extract,ML00009006_frag_0,ML00009006,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:57.446741
26729,validation_extract,ML00009006_frag_1,ML00009006,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.446942
26730,validation_extract,ML00009006_frag_2,ML00009006,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.447133
26731,validation_extract,ML00009006_frag_3,ML00009006,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.447321
26732,validation_extract,ML00009006_frag_4,ML00009006,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.447500
26733,validation_extract,ML00009006_frag_5,ML00009006,,12,[12*]CCNC(C)(C)C,*CCNC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:57:57.447765
26734,validation_extract,ML00009006_frag_6,ML00009006,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.448108
26735,validation_extract,ML00009006_frag_7,ML00009006,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.448294
26736,validation_extract,ML00009006_frag_8,ML00009006,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.448470
26737,validation_extract,ML00010111_frag_0,ML00010111,,3,[3*][C@H](C)[C@H](O)[C@@H](C)NC(C)=O,*[C@H](C)[C@H](O)[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:57.496506
26738,validation_extract,ML00010111_frag_1,ML00010111,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.496692
26739,validation_extract,ML00010111_frag_2,ML00010111,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.496866
26740,validation_extract,ML00010111_frag_3,ML00010111,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.497046
26741,validation_extract,ML00010111_frag_4,ML00010111,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.497221
26742,validation_extract,ML00008975_frag_0,ML00008975,,3,[3*]C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:57.531997
26743,validation_extract,ML00008975_frag_1,ML00008975,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.532207
26744,validation_extract,ML00008975_frag_2,ML00008975,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.532398
26745,validation_extract,ML00008975_frag_3,ML00008975,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.532578
26746,validation_extract,ML00008975_frag_4,ML00008975,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.532755
26747,validation_extract,ML00008975_frag_5,ML00008975,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.532925
26748,validation_extract,ML00008975_frag_6,ML00008975,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.533094
26749,validation_extract,ML00008975_frag_7,ML00008975,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.533279
26750,validation_extract,ML00004623_frag_0,ML00004623,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.581588
26751,validation_extract,ML00004623_frag_1,ML00004623,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.581854
26752,validation_extract,ML00004623_frag_2,ML00004623,,6,[6*]N(C)CCCc1ccnc2ccccc12,*N(C)CCCc1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:57:57.582293
26753,validation_extract,ML00004623_frag_3,ML00004623,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:57.582586
26754,validation_extract,ML00004623_frag_4,ML00004623,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.582836
26755,validation_extract,ML00004623_frag_5,ML00004623,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.583106
26756,validation_extract,ML00004623_frag_6,ML00004623,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.583673
26757,validation_extract,ML00004623_frag_7,ML00004623,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.583940
26758,validation_extract,ML00004623_frag_8,ML00004623,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:57.584228
26759,validation_extract,ML00005762_frag_0,ML00005762,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.636178
26760,validation_extract,ML00005762_frag_1,ML00005762,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.636411
26761,validation_extract,ML00005762_frag_2,ML00005762,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.636624
26762,validation_extract,ML00005762_frag_3,ML00005762,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.636863
26763,validation_extract,ML00005762_frag_4,ML00005762,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.637422
26764,validation_extract,ML00005762_frag_5,ML00005762,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.637671
26765,validation_extract,ML00005762_frag_6,ML00005762,,15,[15*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:57:57.637933
26766,validation_extract,ML00003460_frag_0,ML00003460,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.681460
26767,validation_extract,ML00003460_frag_1,ML00003460,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.681690
26768,validation_extract,ML00003460_frag_2,ML00003460,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.681898
26769,validation_extract,ML00003460_frag_3,ML00003460,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.682133
26770,validation_extract,ML00003460_frag_4,ML00003460,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:57.682598
26771,validation_extract,ML00003460_frag_5,ML00003460,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.682822
26772,validation_extract,ML00003460_frag_6,ML00003460,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:57.683064
26773,validation_extract,ML00006158_frag_0,ML00006158,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.744735
26774,validation_extract,ML00006158_frag_1,ML00006158,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:57.745034
26775,validation_extract,ML00006158_frag_2,ML00006158,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.745270
26776,validation_extract,ML00006158_frag_3,ML00006158,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.745521
26777,validation_extract,ML00006158_frag_4,ML00006158,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:57.746136
26778,validation_extract,ML00006158_frag_5,ML00006158,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.746386
26779,validation_extract,ML00006158_frag_6,ML00006158,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:57.746644
26780,validation_extract,ML00002137_frag_0,ML00002137,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC(=O)OC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC(=O)OC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:57.813717
26781,validation_extract,ML00002137_frag_1,ML00002137,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.813960
26782,validation_extract,ML00002137_frag_2,ML00002137,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.814175
26783,validation_extract,ML00002137_frag_3,ML00002137,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.814382
26784,validation_extract,ML00002137_frag_4,ML00002137,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.814588
26785,validation_extract,ML00002137_frag_5,ML00002137,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.814780
26786,validation_extract,ML00002137_frag_6,ML00002137,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.814972
26787,validation_extract,ML00002137_frag_7,ML00002137,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.815163
26788,validation_extract,ML00005651_frag_0,ML00005651,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.861609
26789,validation_extract,ML00005651_frag_1,ML00005651,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:57.861881
26790,validation_extract,ML00005651_frag_2,ML00005651,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.862104
26791,validation_extract,ML00005651_frag_3,ML00005651,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:57.862352
26792,validation_extract,ML00005651_frag_4,ML00005651,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1OC(C)=O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:57.862973
26793,validation_extract,ML00005651_frag_5,ML00005651,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:57.863213
26794,validation_extract,ML00005651_frag_6,ML00005651,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.863427
26795,validation_extract,ML00006214_frag_0,ML00006214,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:57.913803
26796,validation_extract,ML00006214_frag_1,ML00006214,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:57.914047
26797,validation_extract,ML00006214_frag_2,ML00006214,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.914274
26798,validation_extract,ML00006214_frag_3,ML00006214,,9,[9*]=NOCCCc1ccc2ncccc2c1,*=NOCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:57:57.914699
26799,validation_extract,ML00006214_frag_4,ML00006214,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.914923
26800,validation_extract,ML00006214_frag_5,ML00006214,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:57.915248
26801,validation_extract,ML00006214_frag_6,ML00006214,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:57.915628
26802,validation_extract,ML00006214_frag_7,ML00006214,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.915853
26803,validation_extract,ML00006214_frag_8,ML00006214,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.916065
26804,validation_extract,ML00007645_frag_0,ML00007645,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:57.966883
26805,validation_extract,ML00007645_frag_1,ML00007645,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.967078
26806,validation_extract,ML00007645_frag_2,ML00007645,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.967275
26807,validation_extract,ML00007645_frag_3,ML00007645,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.967473
26808,validation_extract,ML00007645_frag_4,ML00007645,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:57.967648
26809,validation_extract,ML00007645_frag_5,ML00007645,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.967815
26810,validation_extract,ML00007645_frag_6,ML00007645,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:57.967976
26811,validation_extract,ML00007645_frag_7,ML00007645,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:57.968144
26812,validation_extract,ML00003295_frag_0,ML00003295,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:57:58.020034
26813,validation_extract,ML00003295_frag_1,ML00003295,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:58.020301
26814,validation_extract,ML00003295_frag_2,ML00003295,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.020603
26815,validation_extract,ML00003295_frag_3,ML00003295,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.020807
26816,validation_extract,ML00003295_frag_4,ML00003295,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.021005
26817,validation_extract,ML00003295_frag_5,ML00003295,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.021188
26818,validation_extract,ML00003295_frag_6,ML00003295,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.021524
26819,validation_extract,ML00003295_frag_7,ML00003295,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.021770
26820,validation_extract,ML00002786_frag_0,ML00002786,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](CC)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](CC)O1,True,1,True,SINGLE,2026-03-19 06:57:58.074154
26821,validation_extract,ML00002786_frag_1,ML00002786,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:58.074596
26822,validation_extract,ML00002786_frag_2,ML00002786,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.074841
26823,validation_extract,ML00002786_frag_3,ML00002786,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.075060
26824,validation_extract,ML00002786_frag_4,ML00002786,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.075315
26825,validation_extract,ML00002786_frag_5,ML00002786,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.075636
26826,validation_extract,ML00002786_frag_6,ML00002786,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.075839
26827,validation_extract,ML00002786_frag_7,ML00002786,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.076053
26828,validation_extract,ML00003908_frag_0,ML00003908,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.137682
26829,validation_extract,ML00003908_frag_1,ML00003908,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.137914
26830,validation_extract,ML00003908_frag_2,ML00003908,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.138152
26831,validation_extract,ML00003908_frag_3,ML00003908,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:58.138537
26832,validation_extract,ML00003908_frag_4,ML00003908,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.139184
26833,validation_extract,ML00003908_frag_5,ML00003908,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:58.139614
26834,validation_extract,ML00003908_frag_6,ML00003908,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.139863
26835,validation_extract,ML00009380_frag_0,ML00009380,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:58.196962
26836,validation_extract,ML00009380_frag_1,ML00009380,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.197269
26837,validation_extract,ML00009380_frag_2,ML00009380,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.197488
26838,validation_extract,ML00009380_frag_3,ML00009380,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.197920
26839,validation_extract,ML00009380_frag_4,ML00009380,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.198163
26840,validation_extract,ML00009380_frag_5,ML00009380,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.198494
26841,validation_extract,ML00009380_frag_6,ML00009380,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.198742
26842,validation_extract,ML00009380_frag_7,ML00009380,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.198953
26843,validation_extract,ML00001505_frag_0,ML00001505,CHEMBL4110913,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.292791
26844,validation_extract,ML00001505_frag_1,ML00001505,CHEMBL4110913,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.293200
26845,validation_extract,ML00001505_frag_2,ML00001505,CHEMBL4110913,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.293727
26846,validation_extract,ML00001505_frag_3,ML00001505,CHEMBL4110913,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.294029
26847,validation_extract,ML00001505_frag_4,ML00001505,CHEMBL4110913,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.294404
26848,validation_extract,ML00001505_frag_5,ML00001505,CHEMBL4110913,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.294769
26849,validation_extract,ML00001505_frag_6,ML00001505,CHEMBL4110913,12,[12*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:58.295078
26850,validation_extract,ML00001505_frag_7,ML00001505,CHEMBL4110913,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.295772
26851,validation_extract,ML00001505_frag_8,ML00001505,CHEMBL4110913,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.296084
26852,validation_extract,ML00001505_frag_9,ML00001505,CHEMBL4110913,15,[15*]O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,*O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:57:58.296662
26853,validation_extract,ML00001505_frag_10,ML00001505,CHEMBL4110913,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.296989
26854,validation_extract,ML00003920_frag_0,ML00003920,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.391256
26855,validation_extract,ML00003920_frag_1,ML00003920,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.391645
26856,validation_extract,ML00003920_frag_2,ML00003920,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.391877
26857,validation_extract,ML00003920_frag_3,ML00003920,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:58.392135
26858,validation_extract,ML00003920_frag_4,ML00003920,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.392869
26859,validation_extract,ML00003920_frag_5,ML00003920,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:58.393131
26860,validation_extract,ML00003920_frag_6,ML00003920,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.393349
26861,validation_extract,ML00005658_frag_0,ML00005658,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.452245
26862,validation_extract,ML00005658_frag_1,ML00005658,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:58.452489
26863,validation_extract,ML00005658_frag_2,ML00005658,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.452714
26864,validation_extract,ML00005658_frag_3,ML00005658,,9,[9*]=NOCCOc1ccccc1,*=NOCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:57:58.453081
26865,validation_extract,ML00005658_frag_4,ML00005658,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.453306
26866,validation_extract,ML00005658_frag_5,ML00005658,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:58.453633
26867,validation_extract,ML00005658_frag_6,ML00005658,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.454014
26868,validation_extract,ML00005658_frag_7,ML00005658,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.454236
26869,validation_extract,ML00005658_frag_8,ML00005658,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.454446
26870,validation_extract,ML00006597_frag_0,ML00006597,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.510223
26871,validation_extract,ML00006597_frag_1,ML00006597,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.510543
26872,validation_extract,ML00006597_frag_2,ML00006597,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.510740
26873,validation_extract,ML00006597_frag_3,ML00006597,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.510897
26874,validation_extract,ML00006597_frag_4,ML00006597,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.511066
26875,validation_extract,ML00006597_frag_5,ML00006597,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.511255
26876,validation_extract,ML00006597_frag_6,ML00006597,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.511569
26877,validation_extract,ML00006597_frag_7,ML00006597,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.511761
26878,validation_extract,ML00006597_frag_8,ML00006597,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.511908
26879,validation_extract,ML00002238_frag_0,ML00002238,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.576337
26880,validation_extract,ML00002238_frag_1,ML00002238,,4,[4*]COC/C=C/c1cnc2ccccc2c1,*COC/C=C/c1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:57:58.576790
26881,validation_extract,ML00002238_frag_2,ML00002238,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.577019
26882,validation_extract,ML00002238_frag_3,ML00002238,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.577237
26883,validation_extract,ML00002238_frag_4,ML00002238,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.577611
26884,validation_extract,ML00002238_frag_5,ML00002238,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:58.577861
26885,validation_extract,ML00002238_frag_6,ML00002238,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.578246
26886,validation_extract,ML00002238_frag_7,ML00002238,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.578456
26887,validation_extract,ML00002238_frag_8,ML00002238,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.578664
26888,validation_extract,ML00001998_frag_0,ML00001998,CHEMBL4083537,3,[3*]/C(C)=C/C=C/C[C@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C,*/C(C)=C/C=C/C[C@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:57:58.636473
26889,validation_extract,ML00001998_frag_1,ML00001998,CHEMBL4083537,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.636734
26890,validation_extract,ML00001998_frag_2,ML00001998,CHEMBL4083537,9,[9*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:57:58.636968
26891,validation_extract,ML00001998_frag_3,ML00001998,CHEMBL4083537,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.637155
26892,validation_extract,ML00001998_frag_4,ML00001998,CHEMBL4083537,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.637513
26893,validation_extract,ML00001998_frag_5,ML00001998,CHEMBL4083537,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.637730
26894,validation_extract,ML00001998_frag_6,ML00001998,CHEMBL4083537,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.637910
26895,validation_extract,ML00007643_frag_0,ML00007643,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:58.686148
26896,validation_extract,ML00007643_frag_1,ML00007643,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.686431
26897,validation_extract,ML00007643_frag_2,ML00007643,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.686650
26898,validation_extract,ML00007643_frag_3,ML00007643,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.686818
26899,validation_extract,ML00007643_frag_4,ML00007643,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.686969
26900,validation_extract,ML00007643_frag_5,ML00007643,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.687133
26901,validation_extract,ML00007643_frag_6,ML00007643,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.687322
26902,validation_extract,ML00007643_frag_7,ML00007643,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.687660
26903,validation_extract,ML00003774_frag_0,ML00003774,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.763870
26904,validation_extract,ML00003774_frag_1,ML00003774,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:58.764401
26905,validation_extract,ML00003774_frag_2,ML00003774,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.764714
26906,validation_extract,ML00003774_frag_3,ML00003774,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.764935
26907,validation_extract,ML00003774_frag_4,ML00003774,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.765537
26908,validation_extract,ML00003774_frag_5,ML00003774,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:57:58.765800
26909,validation_extract,ML00003774_frag_6,ML00003774,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.766155
26910,validation_extract,ML00003774_frag_7,ML00003774,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.766472
26911,validation_extract,ML00003774_frag_8,ML00003774,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.766683
26912,validation_extract,ML00001024_frag_0,ML00001024,CHEMBL96115,3,[3*]c1ccc2c(c1)ncn2C,*c1ccc2c(c1)ncn2C,True,1,True,SINGLE,2026-03-19 06:57:58.824760
26913,validation_extract,ML00001024_frag_1,ML00001024,CHEMBL96115,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.824994
26914,validation_extract,ML00001024_frag_2,ML00001024,CHEMBL96115,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.825192
26915,validation_extract,ML00001024_frag_3,ML00001024,CHEMBL96115,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.825526
26916,validation_extract,ML00001024_frag_4,ML00001024,CHEMBL96115,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.825757
26917,validation_extract,ML00001024_frag_5,ML00001024,CHEMBL96115,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.825944
26918,validation_extract,ML00001024_frag_6,ML00001024,CHEMBL96115,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.826126
26919,validation_extract,ML00001024_frag_7,ML00001024,CHEMBL96115,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.826307
26920,validation_extract,ML00001024_frag_8,ML00001024,CHEMBL96115,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.826630
26921,validation_extract,ML00002714_frag_0,ML00002714,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.882502
26922,validation_extract,ML00002714_frag_1,ML00002714,,4,[4*]COc1ccccc1,*COc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:58.882853
26923,validation_extract,ML00002714_frag_2,ML00002714,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.883080
26924,validation_extract,ML00002714_frag_3,ML00002714,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.883297
26925,validation_extract,ML00002714_frag_4,ML00002714,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:58.883706
26926,validation_extract,ML00002714_frag_5,ML00002714,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:58.884048
26927,validation_extract,ML00002714_frag_6,ML00002714,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.884262
26928,validation_extract,ML00002714_frag_7,ML00002714,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.884590
26929,validation_extract,ML00003669_frag_0,ML00003669,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:58.940023
26930,validation_extract,ML00003669_frag_1,ML00003669,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.940443
26931,validation_extract,ML00003669_frag_2,ML00003669,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.940680
26932,validation_extract,ML00003669_frag_3,ML00003669,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:58.940875
26933,validation_extract,ML00003669_frag_4,ML00003669,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.941065
26934,validation_extract,ML00003669_frag_5,ML00003669,,12,[12*]CCN1CCCCCCC1,*CCN1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:57:58.941494
26935,validation_extract,ML00003669_frag_6,ML00003669,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:58.941892
26936,validation_extract,ML00003669_frag_7,ML00003669,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:58.942087
26937,validation_extract,ML00003669_frag_8,ML00003669,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:58.942291
26938,validation_extract,ML00005535_frag_0,ML00005535,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.001464
26939,validation_extract,ML00005535_frag_1,ML00005535,,4,[4*]COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:59.001891
26940,validation_extract,ML00005535_frag_2,ML00005535,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.002130
26941,validation_extract,ML00005535_frag_3,ML00005535,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.002476
26942,validation_extract,ML00005535_frag_4,ML00005535,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.002694
26943,validation_extract,ML00005535_frag_5,ML00005535,,12,[12*]CCN(CCC)CCC,*CCN(CCC)CCC,True,1,True,SINGLE,2026-03-19 06:57:59.002988
26944,validation_extract,ML00005535_frag_6,ML00005535,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.003492
26945,validation_extract,ML00005535_frag_7,ML00005535,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.003763
26946,validation_extract,ML00005535_frag_8,ML00005535,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.003980
26947,validation_extract,ML00008972_frag_0,ML00008972,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.063722
26948,validation_extract,ML00008972_frag_1,ML00008972,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.063969
26949,validation_extract,ML00008972_frag_2,ML00008972,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.064276
26950,validation_extract,ML00008972_frag_3,ML00008972,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.064599
26951,validation_extract,ML00008972_frag_4,ML00008972,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.065449
26952,validation_extract,ML00008972_frag_5,ML00008972,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:59.065680
26953,validation_extract,ML00008972_frag_6,ML00008972,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.065876
26954,validation_extract,ML00004470_frag_0,ML00004470,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.124762
26955,validation_extract,ML00004470_frag_1,ML00004470,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:59.125139
26956,validation_extract,ML00004470_frag_2,ML00004470,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.125523
26957,validation_extract,ML00004470_frag_3,ML00004470,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.125800
26958,validation_extract,ML00004470_frag_4,ML00004470,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.126519
26959,validation_extract,ML00004470_frag_5,ML00004470,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:59.126829
26960,validation_extract,ML00004470_frag_6,ML00004470,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:59.127129
26961,validation_extract,ML00003297_frag_0,ML00003297,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.178413
26962,validation_extract,ML00003297_frag_1,ML00003297,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:57:59.178761
26963,validation_extract,ML00003297_frag_2,ML00003297,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.178967
26964,validation_extract,ML00003297_frag_3,ML00003297,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.179200
26965,validation_extract,ML00003297_frag_4,ML00003297,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.179532
26966,validation_extract,ML00003297_frag_5,ML00003297,,12,[12*]CCOc1ccc(OC(C)=O)cc1,*CCOc1ccc(OC(C)=O)cc1,True,1,True,SINGLE,2026-03-19 06:57:59.179922
26967,validation_extract,ML00003297_frag_6,ML00003297,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.180406
26968,validation_extract,ML00003297_frag_7,ML00003297,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.180673
26969,validation_extract,ML00003297_frag_8,ML00003297,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.180996
26970,validation_extract,ML00006613_frag_0,ML00006613,,6,[6*]NS(=O)(=O)c1ccccc1C(=O)OC,*NS(=O)(=O)c1ccccc1C(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:59.237305
26971,validation_extract,ML00005652_frag_0,ML00005652,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.267917
26972,validation_extract,ML00005652_frag_1,ML00005652,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.268162
26973,validation_extract,ML00005652_frag_2,ML00005652,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.268538
26974,validation_extract,ML00005652_frag_3,ML00005652,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.268791
26975,validation_extract,ML00005652_frag_4,ML00005652,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.268997
26976,validation_extract,ML00005652_frag_5,ML00005652,,12,[12*]CCNCCc1ccccc1,*CCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:59.269485
26977,validation_extract,ML00005652_frag_6,ML00005652,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.270034
26978,validation_extract,ML00005652_frag_7,ML00005652,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.270363
26979,validation_extract,ML00005652_frag_8,ML00005652,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.270673
26980,validation_extract,ML00005507_frag_0,ML00005507,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.331828
26981,validation_extract,ML00005507_frag_1,ML00005507,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:59.332290
26982,validation_extract,ML00005507_frag_2,ML00005507,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.332639
26983,validation_extract,ML00005507_frag_3,ML00005507,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.332880
26984,validation_extract,ML00005507_frag_4,ML00005507,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.333110
26985,validation_extract,ML00005507_frag_5,ML00005507,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.333497
26986,validation_extract,ML00005507_frag_6,ML00005507,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.334064
26987,validation_extract,ML00005507_frag_7,ML00005507,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.334326
26988,validation_extract,ML00005507_frag_8,ML00005507,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.334640
26989,validation_extract,ML00003714_frag_0,ML00003714,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.393911
26990,validation_extract,ML00003714_frag_1,ML00003714,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.394142
26991,validation_extract,ML00003714_frag_2,ML00003714,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.394480
26992,validation_extract,ML00003714_frag_3,ML00003714,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.394738
26993,validation_extract,ML00003714_frag_4,ML00003714,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.394938
26994,validation_extract,ML00003714_frag_5,ML00003714,,12,[12*]CCN(CCCN(C)C)C(=O)CN,*CCN(CCCN(C)C)C(=O)CN,True,1,True,SINGLE,2026-03-19 06:57:59.395277
26995,validation_extract,ML00003714_frag_6,ML00003714,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.395737
26996,validation_extract,ML00003714_frag_7,ML00003714,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.395952
26997,validation_extract,ML00003714_frag_8,ML00003714,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.396152
26998,validation_extract,ML00002721_frag_0,ML00002721,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.451897
26999,validation_extract,ML00002721_frag_1,ML00002721,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.452138
27000,validation_extract,ML00002721_frag_2,ML00002721,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.452353
27001,validation_extract,ML00002721_frag_3,ML00002721,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.452595
27002,validation_extract,ML00002721_frag_4,ML00002721,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.453173
27003,validation_extract,ML00002721_frag_5,ML00002721,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:59.453410
27004,validation_extract,ML00002721_frag_6,ML00002721,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:57:59.453669
27005,validation_extract,ML00000079_frag_0,ML00000079,CHEMBL94599,3,[3*]/C(C)=C/c1ccccn1,*/C(C)=C/c1ccccn1,True,1,True,SINGLE,2026-03-19 06:57:59.504362
27006,validation_extract,ML00000079_frag_1,ML00000079,CHEMBL94599,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.504573
27007,validation_extract,ML00000079_frag_2,ML00000079,CHEMBL94599,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.504760
27008,validation_extract,ML00000079_frag_3,ML00000079,CHEMBL94599,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.504929
27009,validation_extract,ML00000079_frag_4,ML00000079,CHEMBL94599,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.505106
27010,validation_extract,ML00000079_frag_5,ML00000079,CHEMBL94599,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.505285
27011,validation_extract,ML00000079_frag_6,ML00000079,CHEMBL94599,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.505466
27012,validation_extract,ML00000079_frag_7,ML00000079,CHEMBL94599,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.505632
27013,validation_extract,ML00000079_frag_8,ML00000079,CHEMBL94599,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.505798
27014,validation_extract,ML00005537_frag_0,ML00005537,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.566696
27015,validation_extract,ML00005537_frag_1,ML00005537,,4,[4*]CNN1CCC2CCCCC21,*CNN1CCC2CCCCC21,True,1,True,SINGLE,2026-03-19 06:57:59.567062
27016,validation_extract,ML00005537_frag_2,ML00005537,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.567297
27017,validation_extract,ML00005537_frag_3,ML00005537,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.567519
27018,validation_extract,ML00005537_frag_4,ML00005537,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:59.567845
27019,validation_extract,ML00005537_frag_5,ML00005537,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:57:59.568190
27020,validation_extract,ML00005537_frag_6,ML00005537,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.568401
27021,validation_extract,ML00005537_frag_7,ML00005537,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.568602
27022,validation_extract,ML00004896_frag_0,ML00004896,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.623204
27023,validation_extract,ML00004896_frag_1,ML00004896,,4,[4*]COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:59.623714
27024,validation_extract,ML00004896_frag_2,ML00004896,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.624012
27025,validation_extract,ML00004896_frag_3,ML00004896,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.624262
27026,validation_extract,ML00004896_frag_4,ML00004896,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.624659
27027,validation_extract,ML00004896_frag_5,ML00004896,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:57:59.625047
27028,validation_extract,ML00004896_frag_6,ML00004896,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.625775
27029,validation_extract,ML00004896_frag_7,ML00004896,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.626054
27030,validation_extract,ML00004896_frag_8,ML00004896,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.626304
27031,validation_extract,ML00005763_frag_0,ML00005763,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.683010
27032,validation_extract,ML00005763_frag_1,ML00005763,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.683270
27033,validation_extract,ML00005763_frag_2,ML00005763,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.683499
27034,validation_extract,ML00005763_frag_3,ML00005763,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.683752
27035,validation_extract,ML00005763_frag_4,ML00005763,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.684338
27036,validation_extract,ML00005763_frag_5,ML00005763,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:59.684580
27037,validation_extract,ML00005763_frag_6,ML00005763,,15,[15*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:57:59.684857
27038,validation_extract,ML00004447_frag_0,ML00004447,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.731171
27039,validation_extract,ML00004447_frag_1,ML00004447,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:59.731612
27040,validation_extract,ML00004447_frag_2,ML00004447,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.731881
27041,validation_extract,ML00004447_frag_3,ML00004447,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.732130
27042,validation_extract,ML00004447_frag_4,ML00004447,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.732372
27043,validation_extract,ML00004447_frag_5,ML00004447,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.732634
27044,validation_extract,ML00004447_frag_6,ML00004447,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.733215
27045,validation_extract,ML00004447_frag_7,ML00004447,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.733464
27046,validation_extract,ML00004447_frag_8,ML00004447,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:59.733733
27047,validation_extract,ML00008952_frag_0,ML00008952,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:57:59.783351
27048,validation_extract,ML00008952_frag_1,ML00008952,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.783564
27049,validation_extract,ML00008952_frag_2,ML00008952,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.783754
27050,validation_extract,ML00008952_frag_3,ML00008952,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.783947
27051,validation_extract,ML00008952_frag_4,ML00008952,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.784128
27052,validation_extract,ML00008952_frag_5,ML00008952,,13,[13*]CC(=O)OC,*CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:57:59.784352
27053,validation_extract,ML00004381_frag_0,ML00004381,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.824975
27054,validation_extract,ML00004381_frag_1,ML00004381,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:59.825414
27055,validation_extract,ML00004381_frag_2,ML00004381,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.825669
27056,validation_extract,ML00004381_frag_3,ML00004381,,9,[9*]=NOCc1ccc(F)cc1,*=NOCc1ccc(F)cc1,True,1,True,DOUBLE,2026-03-19 06:57:59.826051
27057,validation_extract,ML00004381_frag_4,ML00004381,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.826298
27058,validation_extract,ML00004381_frag_5,ML00004381,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:57:59.826647
27059,validation_extract,ML00004381_frag_6,ML00004381,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.827050
27060,validation_extract,ML00004381_frag_7,ML00004381,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.827297
27061,validation_extract,ML00004381_frag_8,ML00004381,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.827537
27062,validation_extract,ML00008414_frag_0,ML00008414,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.883617
27063,validation_extract,ML00010721_frag_0,ML00010721,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.919875
27064,validation_extract,ML00010721_frag_1,ML00010721,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:59.920125
27065,validation_extract,ML00010721_frag_2,ML00010721,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.920318
27066,validation_extract,ML00010721_frag_3,ML00010721,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:57:59.920526
27067,validation_extract,ML00010721_frag_4,ML00010721,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.920881
27068,validation_extract,ML00010721_frag_5,ML00010721,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:57:59.921077
27069,validation_extract,ML00010721_frag_6,ML00010721,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:57:59.921302
27070,validation_extract,ML00003447_frag_0,ML00003447,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:57:59.971435
27071,validation_extract,ML00003447_frag_1,ML00003447,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:57:59.971832
27072,validation_extract,ML00003447_frag_2,ML00003447,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.972053
27073,validation_extract,ML00003447_frag_3,ML00003447,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:57:59.972260
27074,validation_extract,ML00003447_frag_4,ML00003447,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.972461
27075,validation_extract,ML00003447_frag_5,ML00003447,,12,[12*]CCN=[N+]=[N-],*CCN=[N+]=[N-],True,1,True,SINGLE,2026-03-19 06:57:59.972708
27076,validation_extract,ML00003447_frag_6,ML00003447,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:57:59.973070
27077,validation_extract,ML00003447_frag_7,ML00003447,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:57:59.973273
27078,validation_extract,ML00003447_frag_8,ML00003447,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:57:59.973471
27079,validation_extract,ML00009603_frag_0,ML00009603,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:00.023011
27080,validation_extract,ML00009603_frag_1,ML00009603,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:00.023365
27081,validation_extract,ML00009603_frag_2,ML00009603,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.023574
27082,validation_extract,ML00009603_frag_3,ML00009603,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.023774
27083,validation_extract,ML00009603_frag_4,ML00009603,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.023963
27084,validation_extract,ML00009603_frag_5,ML00009603,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:00.024178
27085,validation_extract,ML00009603_frag_6,ML00009603,,13,[13*]OC1OC(C)C(O)C(=O)C1O,*OC1OC(C)C(O)C(=O)C1O,True,1,True,SINGLE,2026-03-19 06:58:00.024478
27086,validation_extract,ML00009603_frag_7,ML00009603,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.024673
27087,validation_extract,ML00009603_frag_8,ML00009603,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.024859
27088,validation_extract,ML00007698_frag_0,ML00007698,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:58:00.086322
27089,validation_extract,ML00003918_frag_0,ML00003918,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](N2CCCCC2)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](N2CCCCC2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:00.108900
27090,validation_extract,ML00003918_frag_1,ML00003918,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.109133
27091,validation_extract,ML00003918_frag_2,ML00003918,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.109336
27092,validation_extract,ML00003918_frag_3,ML00003918,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.109529
27093,validation_extract,ML00003918_frag_4,ML00003918,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.109716
27094,validation_extract,ML00003918_frag_5,ML00003918,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.109901
27095,validation_extract,ML00003918_frag_6,ML00003918,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.110086
27096,validation_extract,ML00003918_frag_7,ML00003918,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.110282
27097,validation_extract,ML00007041_frag_0,ML00007041,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.154111
27098,validation_extract,ML00007041_frag_1,ML00007041,,6,[6*]NS(=O)(=O)c1cccc([N+](=O)[O-])c1,*NS(=O)(=O)c1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:58:00.154438
27099,validation_extract,ML00009624_frag_0,ML00009624,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.193734
27100,validation_extract,ML00009624_frag_1,ML00009624,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.193950
27101,validation_extract,ML00009624_frag_2,ML00009624,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.194150
27102,validation_extract,ML00009624_frag_3,ML00009624,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:00.194374
27103,validation_extract,ML00009624_frag_4,ML00009624,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.194895
27104,validation_extract,ML00009624_frag_5,ML00009624,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.195112
27105,validation_extract,ML00009624_frag_6,ML00009624,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.195307
27106,validation_extract,ML00001563_frag_0,ML00001563,CHEMBL3244608,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.238823
27107,validation_extract,ML00001563_frag_1,ML00001563,CHEMBL3244608,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.239054
27108,validation_extract,ML00001563_frag_2,ML00001563,CHEMBL3244608,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.239268
27109,validation_extract,ML00001563_frag_3,ML00001563,CHEMBL3244608,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:00.239506
27110,validation_extract,ML00001563_frag_4,ML00001563,CHEMBL3244608,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCCC(=O)O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:00.240122
27111,validation_extract,ML00001563_frag_5,ML00001563,CHEMBL3244608,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.240357
27112,validation_extract,ML00001563_frag_6,ML00001563,CHEMBL3244608,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.240567
27113,validation_extract,ML00003066_frag_0,ML00003066,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2OC)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:00.288720
27114,validation_extract,ML00003066_frag_1,ML00003066,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.288962
27115,validation_extract,ML00003066_frag_2,ML00003066,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.289175
27116,validation_extract,ML00003066_frag_3,ML00003066,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.289378
27117,validation_extract,ML00003066_frag_4,ML00003066,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.289575
27118,validation_extract,ML00003066_frag_5,ML00003066,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.289769
27119,validation_extract,ML00003066_frag_6,ML00003066,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.289961
27120,validation_extract,ML00003066_frag_7,ML00003066,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.290166
27121,validation_extract,ML00002570_frag_0,ML00002570,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:00.336468
27122,validation_extract,ML00002570_frag_1,ML00002570,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:00.336872
27123,validation_extract,ML00002570_frag_2,ML00002570,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.337094
27124,validation_extract,ML00002570_frag_3,ML00002570,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.337308
27125,validation_extract,ML00002570_frag_4,ML00002570,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.337513
27126,validation_extract,ML00002570_frag_5,ML00002570,,12,[12*]CCOC(C)=O,*CCOC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:00.337769
27127,validation_extract,ML00002570_frag_6,ML00002570,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.338138
27128,validation_extract,ML00002570_frag_7,ML00002570,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.338346
27129,validation_extract,ML00002570_frag_8,ML00002570,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.338546
27130,validation_extract,ML00007673_frag_0,ML00007673,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:00.387373
27131,validation_extract,ML00007673_frag_1,ML00007673,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.387565
27132,validation_extract,ML00007673_frag_2,ML00007673,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.387736
27133,validation_extract,ML00007673_frag_3,ML00007673,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.387903
27134,validation_extract,ML00007673_frag_4,ML00007673,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.388067
27135,validation_extract,ML00007673_frag_5,ML00007673,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.388225
27136,validation_extract,ML00007673_frag_6,ML00007673,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.388386
27137,validation_extract,ML00007673_frag_7,ML00007673,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.388546
27138,validation_extract,ML00007673_frag_8,ML00007673,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.388701
27139,validation_extract,ML00007673_frag_9,ML00007673,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.388858
27140,validation_extract,ML00006960_frag_0,ML00006960,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.437793
27141,validation_extract,ML00006960_frag_1,ML00006960,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.437965
27142,validation_extract,ML00006960_frag_2,ML00006960,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.438117
27143,validation_extract,ML00006960_frag_3,ML00006960,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:00.438280
27144,validation_extract,ML00006960_frag_4,ML00006960,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.438429
27145,validation_extract,ML00006960_frag_5,ML00006960,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.438589
27146,validation_extract,ML00006960_frag_6,ML00006960,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.438735
27147,validation_extract,ML00000175_frag_0,ML00000175,CHEMBL196586,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:00.483820
27148,validation_extract,ML00000175_frag_1,ML00000175,CHEMBL196586,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.484019
27149,validation_extract,ML00000175_frag_2,ML00000175,CHEMBL196586,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.484190
27150,validation_extract,ML00000175_frag_3,ML00000175,CHEMBL196586,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.484352
27151,validation_extract,ML00000175_frag_4,ML00000175,CHEMBL196586,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.484513
27152,validation_extract,ML00000175_frag_5,ML00000175,CHEMBL196586,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.484668
27153,validation_extract,ML00000175_frag_6,ML00000175,CHEMBL196586,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.484820
27154,validation_extract,ML00008030_frag_0,ML00008030,,6,[6*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:58:00.538916
27155,validation_extract,ML00000409_frag_0,ML00000409,CHEMBL3823627,3,[3*][C@H](C)[C@H](O)[C@@H](C)NC(C)=O,*[C@H](C)[C@H](O)[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:00.571041
27156,validation_extract,ML00000409_frag_1,ML00000409,CHEMBL3823627,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.571243
27157,validation_extract,ML00000409_frag_2,ML00000409,CHEMBL3823627,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.571422
27158,validation_extract,ML00000409_frag_3,ML00000409,CHEMBL3823627,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.571615
27159,validation_extract,ML00000409_frag_4,ML00000409,CHEMBL3823627,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.571810
27160,validation_extract,ML00004168_frag_0,ML00004168,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:00.612170
27161,validation_extract,ML00004168_frag_1,ML00004168,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.612518
27162,validation_extract,ML00004168_frag_2,ML00004168,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.612756
27163,validation_extract,ML00004168_frag_3,ML00004168,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.612962
27164,validation_extract,ML00004168_frag_4,ML00004168,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.613155
27165,validation_extract,ML00004168_frag_5,ML00004168,,12,[12*]CCN(CCCN(C)C)C(=O)[C@H](C)N,*CCN(CCCN(C)C)C(=O)[C@H](C)N,True,1,True,SINGLE,2026-03-19 06:58:00.613523
27166,validation_extract,ML00004168_frag_6,ML00004168,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.613895
27167,validation_extract,ML00004168_frag_7,ML00004168,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.614103
27168,validation_extract,ML00004168_frag_8,ML00004168,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.614305
27169,validation_extract,ML00008792_frag_0,ML00008792,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.666806
27170,validation_extract,ML00008792_frag_1,ML00008792,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.666979
27171,validation_extract,ML00008792_frag_2,ML00008792,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.667126
27172,validation_extract,ML00008792_frag_3,ML00008792,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.667260
27173,validation_extract,ML00003700_frag_0,ML00003700,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:00.714228
27174,validation_extract,ML00003700_frag_1,ML00003700,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.714450
27175,validation_extract,ML00003700_frag_2,ML00003700,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.714650
27176,validation_extract,ML00003700_frag_3,ML00003700,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.714844
27177,validation_extract,ML00003700_frag_4,ML00003700,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.715036
27178,validation_extract,ML00003700_frag_5,ML00003700,,12,[12*]CCN(C)CCN(C)C(=O)[C@H](C)N,*CCN(C)CCN(C)C(=O)[C@H](C)N,True,1,True,SINGLE,2026-03-19 06:58:00.715614
27179,validation_extract,ML00003700_frag_6,ML00003700,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.716016
27180,validation_extract,ML00003700_frag_7,ML00003700,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.716223
27181,validation_extract,ML00003700_frag_8,ML00003700,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.716425
27182,validation_extract,ML00010948_frag_0,ML00010948,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:00.766465
27183,validation_extract,ML00010948_frag_1,ML00010948,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.766748
27184,validation_extract,ML00010948_frag_2,ML00010948,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.766949
27185,validation_extract,ML00010948_frag_3,ML00010948,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.767148
27186,validation_extract,ML00010948_frag_4,ML00010948,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.767348
27187,validation_extract,ML00010948_frag_5,ML00010948,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:00.767680
27188,validation_extract,ML00010948_frag_6,ML00010948,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.768032
27189,validation_extract,ML00010948_frag_7,ML00010948,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.768219
27190,validation_extract,ML00010948_frag_8,ML00010948,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.768405
27191,validation_extract,ML00009194_frag_0,ML00009194,,3,[3*]C(C)C(O)C(C)C(=O)/C=C/C(C)C(C)O,*C(C)C(O)C(C)C(=O)/C=C/C(C)C(C)O,True,1,True,SINGLE,2026-03-19 06:58:00.820718
27192,validation_extract,ML00009194_frag_1,ML00009194,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.820944
27193,validation_extract,ML00009194_frag_2,ML00009194,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.821120
27194,validation_extract,ML00009194_frag_3,ML00009194,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.821296
27195,validation_extract,ML00009194_frag_4,ML00009194,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.821464
27196,validation_extract,ML00009194_frag_5,ML00009194,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.821629
27197,validation_extract,ML00009194_frag_6,ML00009194,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.821803
27198,validation_extract,ML00009194_frag_7,ML00009194,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.821995
27199,validation_extract,ML00009604_frag_0,ML00009604,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.893072
27200,validation_extract,ML00009604_frag_1,ML00009604,,4,[4*]CO[C@@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O,*CO[C@@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.893695
27201,validation_extract,ML00009604_frag_2,ML00009604,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:00.893964
27202,validation_extract,ML00009604_frag_3,ML00009604,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.894193
27203,validation_extract,ML00009604_frag_4,ML00009604,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.894568
27204,validation_extract,ML00009604_frag_5,ML00009604,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,*O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:00.895017
27205,validation_extract,ML00009604_frag_6,ML00009604,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.895253
27206,validation_extract,ML00002743_frag_0,ML00002743,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.952312
27207,validation_extract,ML00002743_frag_1,ML00002743,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:00.952549
27208,validation_extract,ML00002743_frag_2,ML00002743,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:00.952768
27209,validation_extract,ML00002743_frag_3,ML00002743,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:00.953017
27210,validation_extract,ML00002743_frag_4,ML00002743,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:00.953599
27211,validation_extract,ML00002743_frag_5,ML00002743,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:00.953835
27212,validation_extract,ML00002743_frag_6,ML00002743,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:00.954086
27213,validation_extract,ML00010916_frag_0,ML00010916,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.006718
27214,validation_extract,ML00010916_frag_1,ML00010916,,4,[4*]COC(N)=O,*COC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:01.007124
27215,validation_extract,ML00010916_frag_2,ML00010916,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.007504
27216,validation_extract,ML00010916_frag_3,ML00010916,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.007995
27217,validation_extract,ML00010916_frag_4,ML00010916,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.008259
27218,validation_extract,ML00010916_frag_5,ML00010916,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:01.008625
27219,validation_extract,ML00010916_frag_6,ML00010916,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.009022
27220,validation_extract,ML00010916_frag_7,ML00010916,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.009223
27221,validation_extract,ML00010916_frag_8,ML00010916,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.009504
27222,validation_extract,ML00002270_frag_0,ML00002270,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.070171
27223,validation_extract,ML00002270_frag_1,ML00002270,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.070397
27224,validation_extract,ML00002270_frag_2,ML00002270,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.070621
27225,validation_extract,ML00002270_frag_3,ML00002270,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.070874
27226,validation_extract,ML00002270_frag_4,ML00002270,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.071579
27227,validation_extract,ML00002270_frag_5,ML00002270,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.071894
27228,validation_extract,ML00002270_frag_6,ML00002270,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:01.072182
27229,validation_extract,ML00006277_frag_0,ML00006277,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.125231
27230,validation_extract,ML00006277_frag_1,ML00006277,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:01.125934
27231,validation_extract,ML00006277_frag_2,ML00006277,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.126235
27232,validation_extract,ML00006277_frag_3,ML00006277,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.126670
27233,validation_extract,ML00006277_frag_4,ML00006277,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.126942
27234,validation_extract,ML00006277_frag_5,ML00006277,,12,[12*]CCCl,*CCCl,True,1,True,SINGLE,2026-03-19 06:58:01.127209
27235,validation_extract,ML00006277_frag_6,ML00006277,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OCCC,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OCCC,True,1,True,SINGLE,2026-03-19 06:58:01.127903
27236,validation_extract,ML00006277_frag_7,ML00006277,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.128157
27237,validation_extract,ML00006277_frag_8,ML00006277,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.128497
27238,validation_extract,ML00007259_frag_0,ML00007259,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.185744
27239,validation_extract,ML00007259_frag_1,ML00007259,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.185939
27240,validation_extract,ML00007259_frag_2,ML00007259,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.186104
27241,validation_extract,ML00007259_frag_3,ML00007259,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.186276
27242,validation_extract,ML00007259_frag_4,ML00007259,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.186569
27243,validation_extract,ML00007259_frag_5,ML00007259,,8,[8*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:01.186764
27244,validation_extract,ML00007259_frag_6,ML00007259,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.186980
27245,validation_extract,ML00002739_frag_0,ML00002739,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.242781
27246,validation_extract,ML00002739_frag_1,ML00002739,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.243023
27247,validation_extract,ML00002739_frag_2,ML00002739,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.243221
27248,validation_extract,ML00002739_frag_3,ML00002739,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.243453
27249,validation_extract,ML00002739_frag_4,ML00002739,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.244017
27250,validation_extract,ML00002739_frag_5,ML00002739,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.244262
27251,validation_extract,ML00002739_frag_6,ML00002739,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:01.244520
27252,validation_extract,ML00002691_frag_0,ML00002691,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.293819
27253,validation_extract,ML00002691_frag_1,ML00002691,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:01.294218
27254,validation_extract,ML00002691_frag_2,ML00002691,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.294453
27255,validation_extract,ML00002691_frag_3,ML00002691,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.294679
27256,validation_extract,ML00002691_frag_4,ML00002691,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.294899
27257,validation_extract,ML00002691_frag_5,ML00002691,,12,[12*]CC(OC)OC,*CC(OC)OC,True,1,True,SINGLE,2026-03-19 06:58:01.295174
27258,validation_extract,ML00002691_frag_6,ML00002691,,13,[13*]OC1OC(C)C(OC(C)=O)C(=O)C1OC(C)=O,*OC1OC(C)C(OC(C)=O)C(=O)C1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:01.295755
27259,validation_extract,ML00002691_frag_7,ML00002691,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.296011
27260,validation_extract,ML00002691_frag_8,ML00002691,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.296230
27261,validation_extract,ML00007080_frag_0,ML00007080,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.351011
27262,validation_extract,ML00007080_frag_1,ML00007080,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.351220
27263,validation_extract,ML00007080_frag_2,ML00007080,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.351482
27264,validation_extract,ML00007080_frag_3,ML00007080,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.351660
27265,validation_extract,ML00007080_frag_4,ML00007080,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.351819
27266,validation_extract,ML00007080_frag_5,ML00007080,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.351975
27267,validation_extract,ML00007080_frag_6,ML00007080,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.352121
27268,validation_extract,ML00007080_frag_7,ML00007080,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.352273
27269,validation_extract,ML00003533_frag_0,ML00003533,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.409040
27270,validation_extract,ML00003533_frag_1,ML00003533,,4,[4*]COC(=O)NCc1ccccc1,*COC(=O)NCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:01.409414
27271,validation_extract,ML00003533_frag_2,ML00003533,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.409628
27272,validation_extract,ML00003533_frag_3,ML00003533,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.409836
27273,validation_extract,ML00003533_frag_4,ML00003533,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.410033
27274,validation_extract,ML00003533_frag_5,ML00003533,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:01.410243
27275,validation_extract,ML00003533_frag_6,ML00003533,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.410613
27276,validation_extract,ML00003533_frag_7,ML00003533,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.410818
27277,validation_extract,ML00003533_frag_8,ML00003533,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.411014
27278,validation_extract,ML00006858_frag_0,ML00006858,,6,[6*]=NOC(=O)COc1ccccc1C,*=NOC(=O)COc1ccccc1C,True,1,True,DOUBLE,2026-03-19 06:58:01.461824
27279,validation_extract,ML00007352_frag_0,ML00007352,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:01.486705
27280,validation_extract,ML00007352_frag_1,ML00007352,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.486929
27281,validation_extract,ML00007352_frag_2,ML00007352,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.487150
27282,validation_extract,ML00007352_frag_3,ML00007352,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.487382
27283,validation_extract,ML00007352_frag_4,ML00007352,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.487571
27284,validation_extract,ML00008802_frag_0,ML00008802,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.521794
27285,validation_extract,ML00008802_frag_1,ML00008802,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.521970
27286,validation_extract,ML00008802_frag_2,ML00008802,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.522127
27287,validation_extract,ML00008802_frag_3,ML00008802,,16,[16*]SCC(F)(F)F,*SCC(F)(F)F,True,1,True,SINGLE,2026-03-19 06:58:01.522333
27288,validation_extract,ML00002520_frag_0,ML00002520,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.555360
27289,validation_extract,ML00002520_frag_1,ML00002520,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:01.555631
27290,validation_extract,ML00002520_frag_2,ML00002520,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.555848
27291,validation_extract,ML00002520_frag_3,ML00002520,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.556082
27292,validation_extract,ML00002520_frag_4,ML00002520,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)CCc2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)CCc2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.556584
27293,validation_extract,ML00002520_frag_5,ML00002520,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.556812
27294,validation_extract,ML00002520_frag_6,ML00002520,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:01.557054
27295,validation_extract,ML00009066_frag_0,ML00009066,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.601194
27296,validation_extract,ML00009066_frag_1,ML00009066,,4,[4*]O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.601554
27297,validation_extract,ML00009066_frag_2,ML00009066,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.601759
27298,validation_extract,ML00009066_frag_3,ML00009066,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.601947
27299,validation_extract,ML00009066_frag_4,ML00009066,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.602133
27300,validation_extract,ML00009066_frag_5,ML00009066,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.602459
27301,validation_extract,ML00009066_frag_6,ML00009066,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.602645
27302,validation_extract,ML00002655_frag_0,ML00002655,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.655292
27303,validation_extract,ML00002655_frag_1,ML00002655,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.655520
27304,validation_extract,ML00002655_frag_2,ML00002655,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.655731
27305,validation_extract,ML00002655_frag_3,ML00002655,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.655964
27306,validation_extract,ML00002655_frag_4,ML00002655,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.656503
27307,validation_extract,ML00002655_frag_5,ML00002655,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.656729
27308,validation_extract,ML00002655_frag_6,ML00002655,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:01.656976
27309,validation_extract,ML00005989_frag_0,ML00005989,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.712607
27310,validation_extract,ML00005989_frag_1,ML00005989,,9,[9*]O[C@H]1CC[C@H](N(C)C)C(C)O1,*O[C@H]1CC[C@H](N(C)C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:58:01.713025
27311,validation_extract,ML00005989_frag_2,ML00005989,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.713256
27312,validation_extract,ML00005989_frag_3,ML00005989,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.713507
27313,validation_extract,ML00005989_frag_4,ML00005989,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2CC(C)(O)[C@@H](O)[C@@H](C)O2)C(N(C)C)C1C,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2CC(C)(O)[C@@H](O)[C@@H](C)O2)C(N(C)C)C1C,True,1,True,SINGLE,2026-03-19 06:58:01.714013
27314,validation_extract,ML00005989_frag_5,ML00005989,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.714254
27315,validation_extract,ML00005989_frag_6,ML00005989,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.714476
27316,validation_extract,ML00010857_frag_0,ML00010857,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.771395
27317,validation_extract,ML00010857_frag_1,ML00010857,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.771655
27318,validation_extract,ML00010857_frag_2,ML00010857,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.771867
27319,validation_extract,ML00010857_frag_3,ML00010857,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.772093
27320,validation_extract,ML00010857_frag_4,ML00010857,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.772491
27321,validation_extract,ML00010857_frag_5,ML00010857,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.772703
27322,validation_extract,ML00010857_frag_6,ML00010857,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:01.772929
27323,validation_extract,ML00010961_frag_0,ML00010961,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.821128
27324,validation_extract,ML00010961_frag_1,ML00010961,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.821358
27325,validation_extract,ML00010961_frag_2,ML00010961,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.821694
27326,validation_extract,ML00010961_frag_3,ML00010961,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.821939
27327,validation_extract,ML00010961_frag_4,ML00010961,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.822334
27328,validation_extract,ML00010961_frag_5,ML00010961,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.822574
27329,validation_extract,ML00010961_frag_6,ML00010961,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:01.822803
27330,validation_extract,ML00005504_frag_0,ML00005504,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.871676
27331,validation_extract,ML00005504_frag_1,ML00005504,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:01.872120
27332,validation_extract,ML00005504_frag_2,ML00005504,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.872379
27333,validation_extract,ML00005504_frag_3,ML00005504,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.872625
27334,validation_extract,ML00005504_frag_4,ML00005504,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.873021
27335,validation_extract,ML00005504_frag_5,ML00005504,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.873415
27336,validation_extract,ML00005504_frag_6,ML00005504,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.874173
27337,validation_extract,ML00005504_frag_7,ML00005504,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.874443
27338,validation_extract,ML00005504_frag_8,ML00005504,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.874672
27339,validation_extract,ML00004138_frag_0,ML00004138,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.928231
27340,validation_extract,ML00004138_frag_1,ML00004138,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:01.928507
27341,validation_extract,ML00004138_frag_2,ML00004138,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.928726
27342,validation_extract,ML00004138_frag_3,ML00004138,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:01.928984
27343,validation_extract,ML00004138_frag_4,ML00004138,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:01.929550
27344,validation_extract,ML00004138_frag_5,ML00004138,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:01.929781
27345,validation_extract,ML00004138_frag_6,ML00004138,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:01.930023
27346,validation_extract,ML00005791_frag_0,ML00005791,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:01.976549
27347,validation_extract,ML00005791_frag_1,ML00005791,,4,[4*]COC1OC(C)C=CC1OC,*COC1OC(C)C=CC1OC,True,1,True,SINGLE,2026-03-19 06:58:01.976925
27348,validation_extract,ML00005791_frag_2,ML00005791,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:01.977160
27349,validation_extract,ML00005791_frag_3,ML00005791,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.977381
27350,validation_extract,ML00005791_frag_4,ML00005791,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:01.977713
27351,validation_extract,ML00005791_frag_5,ML00005791,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:01.978060
27352,validation_extract,ML00005791_frag_6,ML00005791,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:01.978288
27353,validation_extract,ML00005791_frag_7,ML00005791,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:01.978505
27354,validation_extract,ML00010886_frag_0,ML00010886,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:02.028480
27355,validation_extract,ML00010886_frag_1,ML00010886,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.028702
27356,validation_extract,ML00010886_frag_2,ML00010886,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.028917
27357,validation_extract,ML00010886_frag_3,ML00010886,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.029102
27358,validation_extract,ML00010886_frag_4,ML00010886,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:02.029316
27359,validation_extract,ML00010886_frag_5,ML00010886,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.029695
27360,validation_extract,ML00010886_frag_6,ML00010886,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.029890
27361,validation_extract,ML00010886_frag_7,ML00010886,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.030070
27362,validation_extract,ML00005418_frag_0,ML00005418,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:02.090898
27363,validation_extract,ML00005418_frag_1,ML00005418,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:02.091526
27364,validation_extract,ML00005418_frag_2,ML00005418,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.091808
27365,validation_extract,ML00005418_frag_3,ML00005418,,9,[9*]=NOCCCCc1ccc2ncccc2c1,*=NOCCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:02.092289
27366,validation_extract,ML00005418_frag_4,ML00005418,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.092648
27367,validation_extract,ML00005418_frag_5,ML00005418,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:02.093008
27368,validation_extract,ML00005418_frag_6,ML00005418,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.093528
27369,validation_extract,ML00005418_frag_7,ML00005418,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.093832
27370,validation_extract,ML00005418_frag_8,ML00005418,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.094107
27371,validation_extract,ML00006439_frag_0,ML00006439,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:02.152695
27372,validation_extract,ML00006439_frag_1,ML00006439,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:02.153105
27373,validation_extract,ML00006439_frag_2,ML00006439,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.153352
27374,validation_extract,ML00006439_frag_3,ML00006439,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.153594
27375,validation_extract,ML00006439_frag_4,ML00006439,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.153821
27376,validation_extract,ML00006439_frag_5,ML00006439,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:02.154080
27377,validation_extract,ML00006439_frag_6,ML00006439,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:02.154554
27378,validation_extract,ML00006439_frag_7,ML00006439,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.154789
27379,validation_extract,ML00006439_frag_8,ML00006439,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.155017
27380,validation_extract,ML00001562_frag_0,ML00001562,CHEMBL3251857,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.209912
27381,validation_extract,ML00001562_frag_1,ML00001562,CHEMBL3251857,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.210157
27382,validation_extract,ML00001562_frag_2,ML00001562,CHEMBL3251857,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.210378
27383,validation_extract,ML00001562_frag_3,ML00001562,CHEMBL3251857,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:02.210624
27384,validation_extract,ML00001562_frag_4,ML00001562,CHEMBL3251857,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.211240
27385,validation_extract,ML00001562_frag_5,ML00001562,CHEMBL3251857,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.211484
27386,validation_extract,ML00001562_frag_6,ML00001562,CHEMBL3251857,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.211739
27387,validation_extract,ML00009803_frag_0,ML00009803,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.271442
27388,validation_extract,ML00009803_frag_1,ML00009803,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:02.271904
27389,validation_extract,ML00009803_frag_2,ML00009803,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.272134
27390,validation_extract,ML00009803_frag_3,ML00009803,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.272349
27391,validation_extract,ML00009803_frag_4,ML00009803,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.272553
27392,validation_extract,ML00009803_frag_5,ML00009803,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.272754
27393,validation_extract,ML00009803_frag_6,ML00009803,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.273199
27394,validation_extract,ML00009803_frag_7,ML00009803,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.273443
27395,validation_extract,ML00009587_frag_0,ML00009587,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:02.322539
27396,validation_extract,ML00009587_frag_1,ML00009587,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.322782
27397,validation_extract,ML00009587_frag_2,ML00009587,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.322993
27398,validation_extract,ML00009587_frag_3,ML00009587,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.323242
27399,validation_extract,ML00009587_frag_4,ML00009587,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.323524
27400,validation_extract,ML00009587_frag_5,ML00009587,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.323745
27401,validation_extract,ML00009587_frag_6,ML00009587,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.323949
27402,validation_extract,ML00009587_frag_7,ML00009587,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.324162
27403,validation_extract,ML00003874_frag_0,ML00003874,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.372175
27404,validation_extract,ML00003874_frag_1,ML00003874,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.372411
27405,validation_extract,ML00003874_frag_2,ML00003874,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.372620
27406,validation_extract,ML00003874_frag_3,ML00003874,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:02.372852
27407,validation_extract,ML00003874_frag_4,ML00003874,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.373390
27408,validation_extract,ML00003874_frag_5,ML00003874,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.373618
27409,validation_extract,ML00003874_frag_6,ML00003874,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.373858
27410,validation_extract,ML00006711_frag_0,ML00006711,,6,[6*]=NOC(=O)COc1cccc(Cl)c1,*=NOC(=O)COc1cccc(Cl)c1,True,1,True,DOUBLE,2026-03-19 06:58:02.414900
27411,validation_extract,ML00009087_frag_0,ML00009087,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.453610
27412,validation_extract,ML00009087_frag_1,ML00009087,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:02.454032
27413,validation_extract,ML00009087_frag_2,ML00009087,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.454268
27414,validation_extract,ML00009087_frag_3,ML00009087,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.454480
27415,validation_extract,ML00009087_frag_4,ML00009087,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.454683
27416,validation_extract,ML00009087_frag_5,ML00009087,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.454887
27417,validation_extract,ML00009087_frag_6,ML00009087,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.455248
27418,validation_extract,ML00009087_frag_7,ML00009087,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.455458
27419,validation_extract,ML00005488_frag_0,ML00005488,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.506920
27420,validation_extract,ML00005488_frag_1,ML00005488,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:02.507413
27421,validation_extract,ML00005488_frag_2,ML00005488,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.507693
27422,validation_extract,ML00005488_frag_3,ML00005488,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:02.507943
27423,validation_extract,ML00005488_frag_4,ML00005488,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.508610
27424,validation_extract,ML00005488_frag_5,ML00005488,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.508899
27425,validation_extract,ML00005488_frag_6,ML00005488,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.509167
27426,validation_extract,ML00007654_frag_0,ML00007654,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:02.558532
27427,validation_extract,ML00007654_frag_1,ML00007654,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.558762
27428,validation_extract,ML00007654_frag_2,ML00007654,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.558934
27429,validation_extract,ML00007654_frag_3,ML00007654,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.559101
27430,validation_extract,ML00007654_frag_4,ML00007654,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.559286
27431,validation_extract,ML00007654_frag_5,ML00007654,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.559563
27432,validation_extract,ML00007654_frag_6,ML00007654,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.559747
27433,validation_extract,ML00007654_frag_7,ML00007654,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.559924
27434,validation_extract,ML00007654_frag_8,ML00007654,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.560095
27435,validation_extract,ML00003895_frag_0,ML00003895,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.613964
27436,validation_extract,ML00003895_frag_1,ML00003895,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.614217
27437,validation_extract,ML00003895_frag_2,ML00003895,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.614619
27438,validation_extract,ML00003895_frag_3,ML00003895,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:02.614873
27439,validation_extract,ML00003895_frag_4,ML00003895,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.615481
27440,validation_extract,ML00003895_frag_5,ML00003895,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.615734
27441,validation_extract,ML00003895_frag_6,ML00003895,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.616056
27442,validation_extract,ML00003775_frag_0,ML00003775,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.666136
27443,validation_extract,ML00003775_frag_1,ML00003775,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.666416
27444,validation_extract,ML00003775_frag_2,ML00003775,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.666633
27445,validation_extract,ML00003775_frag_3,ML00003775,,12,[12*]C(C)=O,*C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.666852
27446,validation_extract,ML00003775_frag_4,ML00003775,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.667355
27447,validation_extract,ML00003775_frag_5,ML00003775,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.667588
27448,validation_extract,ML00003775_frag_6,ML00003775,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:02.667836
27449,validation_extract,ML00006558_frag_0,ML00006558,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:02.717216
27450,validation_extract,ML00006558_frag_1,ML00006558,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.717478
27451,validation_extract,ML00006558_frag_2,ML00006558,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.717722
27452,validation_extract,ML00006558_frag_3,ML00006558,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:02.718127
27453,validation_extract,ML00006558_frag_4,ML00006558,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.718360
27454,validation_extract,ML00006558_frag_5,ML00006558,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:02.718597
27455,validation_extract,ML00006558_frag_6,ML00006558,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:02.719103
27456,validation_extract,ML00006558_frag_7,ML00006558,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.719330
27457,validation_extract,ML00006558_frag_8,ML00006558,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:02.719585
27458,validation_extract,ML00007595_frag_0,ML00007595,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:02.773286
27459,validation_extract,ML00007595_frag_1,ML00007595,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.773555
27460,validation_extract,ML00007595_frag_2,ML00007595,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.773752
27461,validation_extract,ML00007595_frag_3,ML00007595,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.773954
27462,validation_extract,ML00007595_frag_4,ML00007595,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.774123
27463,validation_extract,ML00007595_frag_5,ML00007595,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.774273
27464,validation_extract,ML00007595_frag_6,ML00007595,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.774430
27465,validation_extract,ML00007595_frag_7,ML00007595,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.774597
27466,validation_extract,ML00006598_frag_0,ML00006598,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:02.820533
27467,validation_extract,ML00006598_frag_1,ML00006598,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.820710
27468,validation_extract,ML00006598_frag_2,ML00006598,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.820870
27469,validation_extract,ML00006598_frag_3,ML00006598,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.821030
27470,validation_extract,ML00006598_frag_4,ML00006598,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.821182
27471,validation_extract,ML00006598_frag_5,ML00006598,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:02.821341
27472,validation_extract,ML00006598_frag_6,ML00006598,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.821487
27473,validation_extract,ML00006598_frag_7,ML00006598,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.821634
27474,validation_extract,ML00006598_frag_8,ML00006598,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.821779
27475,validation_extract,ML00008977_frag_0,ML00008977,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:02.870176
27476,validation_extract,ML00008977_frag_1,ML00008977,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.870408
27477,validation_extract,ML00008977_frag_2,ML00008977,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.870614
27478,validation_extract,ML00008977_frag_3,ML00008977,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.870806
27479,validation_extract,ML00008977_frag_4,ML00008977,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.870991
27480,validation_extract,ML00008977_frag_5,ML00008977,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.871168
27481,validation_extract,ML00008977_frag_6,ML00008977,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.871343
27482,validation_extract,ML00008977_frag_7,ML00008977,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.871535
27483,validation_extract,ML00007380_frag_0,ML00007380,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)O,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:02.939353
27484,validation_extract,ML00007380_frag_1,ML00007380,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.939896
27485,validation_extract,ML00007380_frag_2,ML00007380,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.940109
27486,validation_extract,ML00007380_frag_3,ML00007380,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.940293
27487,validation_extract,ML00007380_frag_4,ML00007380,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.940465
27488,validation_extract,ML00007380_frag_5,ML00007380,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.940632
27489,validation_extract,ML00007380_frag_6,ML00007380,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.940800
27490,validation_extract,ML00007380_frag_7,ML00007380,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:02.940981
27491,validation_extract,ML00003739_frag_0,ML00003739,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.996022
27492,validation_extract,ML00003739_frag_1,ML00003739,,4,[4*]CO[C@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,*CO[C@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:02.996454
27493,validation_extract,ML00003739_frag_2,ML00003739,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:02.996704
27494,validation_extract,ML00003739_frag_3,ML00003739,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.996924
27495,validation_extract,ML00003739_frag_4,ML00003739,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:02.997131
27496,validation_extract,ML00003739_frag_5,ML00003739,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.997340
27497,validation_extract,ML00003739_frag_6,ML00003739,,13,[13*]O[C@H]1O[C@H](C)C[C@H](OC)[C@H]1OC(=O)CC,*O[C@H]1O[C@H](C)C[C@H](OC)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:02.997878
27498,validation_extract,ML00003739_frag_7,ML00003739,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:02.998133
27499,validation_extract,ML00005545_frag_0,ML00005545,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.065655
27500,validation_extract,ML00005545_frag_1,ML00005545,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.066149
27501,validation_extract,ML00005545_frag_2,ML00005545,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.066410
27502,validation_extract,ML00005545_frag_3,ML00005545,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.066647
27503,validation_extract,ML00005545_frag_4,ML00005545,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.066870
27504,validation_extract,ML00005545_frag_5,ML00005545,,12,[12*]CCOS(=O)c1ccccc1,*CCOS(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:03.067242
27505,validation_extract,ML00005545_frag_6,ML00005545,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.067639
27506,validation_extract,ML00005545_frag_7,ML00005545,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.067869
27507,validation_extract,ML00005545_frag_8,ML00005545,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.068088
27508,validation_extract,ML00010081_frag_0,ML00010081,,3,[3*]c1ccc2sc(C)nc2c1,*c1ccc2sc(C)nc2c1,True,1,True,SINGLE,2026-03-19 06:58:03.120274
27509,validation_extract,ML00010081_frag_1,ML00010081,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.120489
27510,validation_extract,ML00010081_frag_2,ML00010081,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.120681
27511,validation_extract,ML00010081_frag_3,ML00010081,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.120873
27512,validation_extract,ML00010081_frag_4,ML00010081,,12,[12*]CC=C,*CC=C,True,1,True,SINGLE,2026-03-19 06:58:03.121079
27513,validation_extract,ML00010081_frag_5,ML00010081,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.121245
27514,validation_extract,ML00010081_frag_6,ML00010081,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.121415
27515,validation_extract,ML00010081_frag_7,ML00010081,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.121586
27516,validation_extract,ML00010081_frag_8,ML00010081,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.121762
27517,validation_extract,ML00005928_frag_0,ML00005928,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)OCC2=CCC(=O)N2)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)OCC2=CCC(=O)N2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:03.170857
27518,validation_extract,ML00005928_frag_1,ML00005928,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:03.171115
27519,validation_extract,ML00005928_frag_2,ML00005928,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.171339
27520,validation_extract,ML00005928_frag_3,ML00005928,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.171553
27521,validation_extract,ML00005928_frag_4,ML00005928,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.171761
27522,validation_extract,ML00005928_frag_5,ML00005928,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.171966
27523,validation_extract,ML00005928_frag_6,ML00005928,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.172171
27524,validation_extract,ML00005928_frag_7,ML00005928,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:03.172389
27525,validation_extract,ML00007507_frag_0,ML00007507,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:03.227637
27526,validation_extract,ML00007507_frag_1,ML00007507,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.227819
27527,validation_extract,ML00007507_frag_2,ML00007507,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.227991
27528,validation_extract,ML00007507_frag_3,ML00007507,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.228162
27529,validation_extract,ML00007507_frag_4,ML00007507,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.228312
27530,validation_extract,ML00007507_frag_5,ML00007507,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.228474
27531,validation_extract,ML00007507_frag_6,ML00007507,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.228631
27532,validation_extract,ML00005558_frag_0,ML00005558,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.272251
27533,validation_extract,ML00005558_frag_1,ML00005558,,4,[4*]COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.272657
27534,validation_extract,ML00005558_frag_2,ML00005558,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.272886
27535,validation_extract,ML00005558_frag_3,ML00005558,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.273103
27536,validation_extract,ML00005558_frag_4,ML00005558,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.273314
27537,validation_extract,ML00005558_frag_5,ML00005558,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:03.273632
27538,validation_extract,ML00005558_frag_6,ML00005558,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.273999
27539,validation_extract,ML00005558_frag_7,ML00005558,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.274211
27540,validation_extract,ML00005558_frag_8,ML00005558,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.274415
27541,validation_extract,ML00009640_frag_0,ML00009640,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.325402
27542,validation_extract,ML00009640_frag_1,ML00009640,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.325814
27543,validation_extract,ML00009640_frag_2,ML00009640,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.326041
27544,validation_extract,ML00009640_frag_3,ML00009640,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.326243
27545,validation_extract,ML00009640_frag_4,ML00009640,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.326439
27546,validation_extract,ML00009640_frag_5,ML00009640,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.326790
27547,validation_extract,ML00009640_frag_6,ML00009640,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.326994
27548,validation_extract,ML00005559_frag_0,ML00005559,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.371156
27549,validation_extract,ML00005559_frag_1,ML00005559,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.371565
27550,validation_extract,ML00005559_frag_2,ML00005559,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.371794
27551,validation_extract,ML00005559_frag_3,ML00005559,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.372014
27552,validation_extract,ML00005559_frag_4,ML00005559,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.372224
27553,validation_extract,ML00005559_frag_5,ML00005559,,12,[12*]CCSc1ccccc1,*CCSc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:03.372545
27554,validation_extract,ML00005559_frag_6,ML00005559,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.372920
27555,validation_extract,ML00005559_frag_7,ML00005559,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.373135
27556,validation_extract,ML00005559_frag_8,ML00005559,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.373344
27557,validation_extract,ML00004906_frag_0,ML00004906,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.437846
27558,validation_extract,ML00004906_frag_1,ML00004906,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.438100
27559,validation_extract,ML00004906_frag_2,ML00004906,,6,[6*]N(C)CCc1ccccc1,*N(C)CCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:03.438463
27560,validation_extract,ML00004906_frag_3,ML00004906,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:03.438742
27561,validation_extract,ML00004906_frag_4,ML00004906,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.438977
27562,validation_extract,ML00004906_frag_5,ML00004906,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:03.439232
27563,validation_extract,ML00004906_frag_6,ML00004906,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.439785
27564,validation_extract,ML00004906_frag_7,ML00004906,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:03.440039
27565,validation_extract,ML00004906_frag_8,ML00004906,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:03.440311
27566,validation_extract,ML00002556_frag_0,ML00002556,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.491721
27567,validation_extract,ML00002556_frag_1,ML00002556,,4,[4*]CN1CCCCC1,*CN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:58:03.492001
27568,validation_extract,ML00002556_frag_2,ML00002556,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.492210
27569,validation_extract,ML00002556_frag_3,ML00002556,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.492400
27570,validation_extract,ML00002556_frag_4,ML00002556,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.492586
27571,validation_extract,ML00002556_frag_5,ML00002556,,12,[12*]CCN1CCCCC1,*CCN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:58:03.492852
27572,validation_extract,ML00002556_frag_6,ML00002556,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.493224
27573,validation_extract,ML00002556_frag_7,ML00002556,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.493421
27574,validation_extract,ML00002556_frag_8,ML00002556,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.493620
27575,validation_extract,ML00004393_frag_0,ML00004393,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.598389
27576,validation_extract,ML00004393_frag_1,ML00004393,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.598886
27577,validation_extract,ML00004393_frag_2,ML00004393,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.599173
27578,validation_extract,ML00004393_frag_3,ML00004393,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.599433
27579,validation_extract,ML00004393_frag_4,ML00004393,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.599680
27580,validation_extract,ML00004393_frag_5,ML00004393,,12,[12*]CCOc1ccc(OC(C)=O)cc1,*CCOc1ccc(OC(C)=O)cc1,True,1,True,SINGLE,2026-03-19 06:58:03.600452
27581,validation_extract,ML00004393_frag_6,ML00004393,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.601130
27582,validation_extract,ML00004393_frag_7,ML00004393,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.601392
27583,validation_extract,ML00004393_frag_8,ML00004393,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.601670
27584,validation_extract,ML00009219_frag_0,ML00009219,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.662712
27585,validation_extract,ML00009219_frag_1,ML00009219,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.662921
27586,validation_extract,ML00009219_frag_2,ML00009219,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.663133
27587,validation_extract,ML00009219_frag_3,ML00009219,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.663335
27588,validation_extract,ML00009219_frag_4,ML00009219,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.663530
27589,validation_extract,ML00009219_frag_5,ML00009219,,12,[12*]C/C=N/NC(C)=O,*C/C=N/NC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:03.663803
27590,validation_extract,ML00009219_frag_6,ML00009219,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.664160
27591,validation_extract,ML00009219_frag_7,ML00009219,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.664348
27592,validation_extract,ML00009219_frag_8,ML00009219,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.664532
27593,validation_extract,ML00009068_frag_0,ML00009068,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.714814
27594,validation_extract,ML00009068_frag_1,ML00009068,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.715007
27595,validation_extract,ML00009068_frag_2,ML00009068,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.715207
27596,validation_extract,ML00009068_frag_3,ML00009068,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.715409
27597,validation_extract,ML00009068_frag_4,ML00009068,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.715599
27598,validation_extract,ML00009068_frag_5,ML00009068,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:03.715809
27599,validation_extract,ML00009068_frag_6,ML00009068,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:58:03.716219
27600,validation_extract,ML00009068_frag_7,ML00009068,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.716414
27601,validation_extract,ML00009068_frag_8,ML00009068,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.716599
27602,validation_extract,ML00009086_frag_0,ML00009086,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.777913
27603,validation_extract,ML00009086_frag_1,ML00009086,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.778316
27604,validation_extract,ML00009086_frag_2,ML00009086,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.778543
27605,validation_extract,ML00009086_frag_3,ML00009086,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.778745
27606,validation_extract,ML00009086_frag_4,ML00009086,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.778939
27607,validation_extract,ML00009086_frag_5,ML00009086,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.779130
27608,validation_extract,ML00009086_frag_6,ML00009086,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.779480
27609,validation_extract,ML00009086_frag_7,ML00009086,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.779681
27610,validation_extract,ML00007682_frag_0,ML00007682,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:03.832876
27611,validation_extract,ML00007682_frag_1,ML00007682,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.833103
27612,validation_extract,ML00007682_frag_2,ML00007682,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.833305
27613,validation_extract,ML00007682_frag_3,ML00007682,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.833479
27614,validation_extract,ML00007682_frag_4,ML00007682,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.833644
27615,validation_extract,ML00007682_frag_5,ML00007682,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.833808
27616,validation_extract,ML00007682_frag_6,ML00007682,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.833971
27617,validation_extract,ML00007682_frag_7,ML00007682,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.834129
27618,validation_extract,ML00003225_frag_0,ML00003225,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.879799
27619,validation_extract,ML00003225_frag_1,ML00003225,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:03.880030
27620,validation_extract,ML00003225_frag_2,ML00003225,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.880247
27621,validation_extract,ML00003225_frag_3,ML00003225,,9,[9*]=NOCC#Cc1cnc2ccccc2c1,*=NOCC#Cc1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:03.880661
27622,validation_extract,ML00003225_frag_4,ML00003225,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.880872
27623,validation_extract,ML00003225_frag_5,ML00003225,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:03.881101
27624,validation_extract,ML00003225_frag_6,ML00003225,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:03.881463
27625,validation_extract,ML00003225_frag_7,ML00003225,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.881675
27626,validation_extract,ML00003225_frag_8,ML00003225,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.881878
27627,validation_extract,ML00006381_frag_0,ML00006381,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:03.933572
27628,validation_extract,ML00006381_frag_1,ML00006381,,4,[4*]COC1OC(C)C(O)C(OC)[C@@H]1OC,*COC1OC(C)C(O)C(OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:03.933986
27629,validation_extract,ML00006381_frag_2,ML00006381,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.934292
27630,validation_extract,ML00006381_frag_3,ML00006381,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:03.934592
27631,validation_extract,ML00006381_frag_4,ML00006381,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.934831
27632,validation_extract,ML00006381_frag_5,ML00006381,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:03.935091
27633,validation_extract,ML00006381_frag_6,ML00006381,,13,[13*]O[C@@H]1OC(C)[C@H](O[C@@H]2C[C@@](C)(O)C(O)C(C)O2)C(N(C)C)C1O,*O[C@@H]1OC(C)[C@H](O[C@@H]2C[C@@](C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:03.935591
27634,validation_extract,ML00006381_frag_7,ML00006381,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.935819
27635,validation_extract,ML00006381_frag_8,ML00006381,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.936025
27636,validation_extract,ML00009225_frag_0,ML00009225,,3,[3*][C@@H](C)C/C=C/C[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](C)OC,*[C@@H](C)C/C=C/C[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](C)OC,True,1,True,SINGLE,2026-03-19 06:58:03.984901
27637,validation_extract,ML00009225_frag_1,ML00009225,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:03.985104
27638,validation_extract,ML00009225_frag_2,ML00009225,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.985291
27639,validation_extract,ML00009225_frag_3,ML00009225,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.985464
27640,validation_extract,ML00009225_frag_4,ML00009225,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:03.985634
27641,validation_extract,ML00006708_frag_0,ML00006708,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1,*=NOC(=O)COc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:04.037585
27642,validation_extract,ML00006919_frag_0,ML00006919,,6,[6*]NS(=O)(=O)c1ccccc1[N+](=O)[O-],*NS(=O)(=O)c1ccccc1[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:58:04.060090
27643,validation_extract,ML00003781_frag_0,ML00003781,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:04.085630
27644,validation_extract,ML00003781_frag_1,ML00003781,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:04.085859
27645,validation_extract,ML00003781_frag_2,ML00003781,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.086066
27646,validation_extract,ML00003781_frag_3,ML00003781,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.086282
27647,validation_extract,ML00003781_frag_4,ML00003781,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.086477
27648,validation_extract,ML00003781_frag_5,ML00003781,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.086699
27649,validation_extract,ML00003781_frag_6,ML00003781,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.087192
27650,validation_extract,ML00003781_frag_7,ML00003781,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.087402
27651,validation_extract,ML00003781_frag_8,ML00003781,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.087600
27652,validation_extract,ML00007509_frag_0,ML00007509,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:04.142997
27653,validation_extract,ML00007509_frag_1,ML00007509,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.143187
27654,validation_extract,ML00007509_frag_2,ML00007509,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.143353
27655,validation_extract,ML00007509_frag_3,ML00007509,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.143509
27656,validation_extract,ML00007509_frag_4,ML00007509,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.143666
27657,validation_extract,ML00007509_frag_5,ML00007509,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.143820
27658,validation_extract,ML00007509_frag_6,ML00007509,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.143972
27659,validation_extract,ML00003773_frag_0,ML00003773,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.188337
27660,validation_extract,ML00003773_frag_1,ML00003773,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.188589
27661,validation_extract,ML00003773_frag_2,ML00003773,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.188796
27662,validation_extract,ML00003773_frag_3,ML00003773,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.189028
27663,validation_extract,ML00003773_frag_4,ML00003773,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.189556
27664,validation_extract,ML00003773_frag_5,ML00003773,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.189782
27665,validation_extract,ML00003773_frag_6,ML00003773,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:04.190026
27666,validation_extract,ML00002675_frag_0,ML00002675,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.234559
27667,validation_extract,ML00002675_frag_1,ML00002675,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.234783
27668,validation_extract,ML00002675_frag_2,ML00002675,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.234991
27669,validation_extract,ML00002675_frag_3,ML00002675,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.235223
27670,validation_extract,ML00002675_frag_4,ML00002675,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.235770
27671,validation_extract,ML00002675_frag_5,ML00002675,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.235996
27672,validation_extract,ML00002675_frag_6,ML00002675,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:04.236232
27673,validation_extract,ML00002665_frag_0,ML00002665,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.281847
27674,validation_extract,ML00002665_frag_1,ML00002665,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.282097
27675,validation_extract,ML00002665_frag_2,ML00002665,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.282311
27676,validation_extract,ML00002665_frag_3,ML00002665,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.282553
27677,validation_extract,ML00002665_frag_4,ML00002665,,13,[13*]O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:04.283070
27678,validation_extract,ML00002665_frag_5,ML00002665,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.283298
27679,validation_extract,ML00002665_frag_6,ML00002665,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:04.283544
27680,validation_extract,ML00000359_frag_0,ML00000359,CHEMBL261834,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:04.326562
27681,validation_extract,ML00000359_frag_1,ML00000359,CHEMBL261834,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.326771
27682,validation_extract,ML00000359_frag_2,ML00000359,CHEMBL261834,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.326941
27683,validation_extract,ML00000359_frag_3,ML00000359,CHEMBL261834,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.327113
27684,validation_extract,ML00000359_frag_4,ML00000359,CHEMBL261834,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.327282
27685,validation_extract,ML00000359_frag_5,ML00000359,CHEMBL261834,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.327440
27686,validation_extract,ML00000359_frag_6,ML00000359,CHEMBL261834,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.327602
27687,validation_extract,ML00009463_frag_0,ML00009463,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:04.399738
27688,validation_extract,ML00009463_frag_1,ML00009463,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.399944
27689,validation_extract,ML00009463_frag_2,ML00009463,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.400141
27690,validation_extract,ML00009463_frag_3,ML00009463,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.400334
27691,validation_extract,ML00009463_frag_4,ML00009463,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.400521
27692,validation_extract,ML00009463_frag_5,ML00009463,,12,[12*]CCN(C)CCN(C)C,*CCN(C)CCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:04.400791
27693,validation_extract,ML00009463_frag_6,ML00009463,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.401142
27694,validation_extract,ML00009463_frag_7,ML00009463,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.401335
27695,validation_extract,ML00009463_frag_8,ML00009463,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.401519
27696,validation_extract,ML00009420_frag_0,ML00009420,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.456822
27697,validation_extract,ML00009420_frag_1,ML00009420,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:04.457221
27698,validation_extract,ML00009420_frag_2,ML00009420,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.457451
27699,validation_extract,ML00009420_frag_3,ML00009420,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.457656
27700,validation_extract,ML00009420_frag_4,ML00009420,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.457857
27701,validation_extract,ML00009420_frag_5,ML00009420,,13,[13*]O[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.458254
27702,validation_extract,ML00009420_frag_6,ML00009420,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.458458
27703,validation_extract,ML00001666_frag_0,ML00001666,CHEMBL3251864,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.502566
27704,validation_extract,ML00001666_frag_1,ML00001666,CHEMBL3251864,9,[9*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:04.502860
27705,validation_extract,ML00001666_frag_2,ML00001666,CHEMBL3251864,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.503088
27706,validation_extract,ML00001666_frag_3,ML00001666,CHEMBL3251864,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.503331
27707,validation_extract,ML00001666_frag_4,ML00001666,CHEMBL3251864,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.503900
27708,validation_extract,ML00001666_frag_5,ML00001666,CHEMBL3251864,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.504140
27709,validation_extract,ML00001666_frag_6,ML00001666,CHEMBL3251864,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:04.504389
27710,validation_extract,ML00005789_frag_0,ML00005789,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.548854
27711,validation_extract,ML00005789_frag_1,ML00005789,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.549091
27712,validation_extract,ML00005789_frag_2,ML00005789,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.549314
27713,validation_extract,ML00005789_frag_3,ML00005789,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.549560
27714,validation_extract,ML00005789_frag_4,ML00005789,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.550126
27715,validation_extract,ML00005789_frag_5,ML00005789,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.550363
27716,validation_extract,ML00005789_frag_6,ML00005789,,15,[15*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:58:04.550633
27717,validation_extract,ML00007695_frag_0,ML00007695,,3,[3*]/C(=C/c1csc(C)n1)CO,*/C(=C/c1csc(C)n1)CO,True,1,True,SINGLE,2026-03-19 06:58:04.592879
27718,validation_extract,ML00007695_frag_1,ML00007695,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.593073
27719,validation_extract,ML00007695_frag_2,ML00007695,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.593245
27720,validation_extract,ML00007695_frag_3,ML00007695,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.593408
27721,validation_extract,ML00007695_frag_4,ML00007695,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.593570
27722,validation_extract,ML00007695_frag_5,ML00007695,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.593727
27723,validation_extract,ML00007695_frag_6,ML00007695,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.593884
27724,validation_extract,ML00007695_frag_7,ML00007695,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.594039
27725,validation_extract,ML00004455_frag_0,ML00004455,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:04.647705
27726,validation_extract,ML00004455_frag_1,ML00004455,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:04.648149
27727,validation_extract,ML00004455_frag_2,ML00004455,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.648407
27728,validation_extract,ML00004455_frag_3,ML00004455,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.648653
27729,validation_extract,ML00004455_frag_4,ML00004455,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.648892
27730,validation_extract,ML00004455_frag_5,ML00004455,,12,[12*]CCOS(=O)(=O)c1ccc(C)cc1,*CCOS(=O)(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:58:04.649281
27731,validation_extract,ML00004455_frag_6,ML00004455,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.649799
27732,validation_extract,ML00004455_frag_7,ML00004455,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.650060
27733,validation_extract,ML00004455_frag_8,ML00004455,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.650301
27734,validation_extract,ML00004238_frag_0,ML00004238,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:04.702353
27735,validation_extract,ML00004238_frag_1,ML00004238,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.702641
27736,validation_extract,ML00004238_frag_2,ML00004238,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.702870
27737,validation_extract,ML00004238_frag_3,ML00004238,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.703082
27738,validation_extract,ML00004238_frag_4,ML00004238,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.703283
27739,validation_extract,ML00004238_frag_5,ML00004238,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.703480
27740,validation_extract,ML00004238_frag_6,ML00004238,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.703677
27741,validation_extract,ML00004238_frag_7,ML00004238,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.703888
27742,validation_extract,ML00002314_frag_0,ML00002314,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.753465
27743,validation_extract,ML00002314_frag_1,ML00002314,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.753705
27744,validation_extract,ML00002314_frag_2,ML00002314,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.753919
27745,validation_extract,ML00002314_frag_3,ML00002314,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.754155
27746,validation_extract,ML00002314_frag_4,ML00002314,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.754780
27747,validation_extract,ML00002314_frag_5,ML00002314,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:04.755038
27748,validation_extract,ML00002314_frag_6,ML00002314,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:04.755305
27749,validation_extract,ML00004448_frag_0,ML00004448,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:04.821506
27750,validation_extract,ML00004448_frag_1,ML00004448,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:04.821948
27751,validation_extract,ML00004448_frag_2,ML00004448,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.822207
27752,validation_extract,ML00004448_frag_3,ML00004448,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.822455
27753,validation_extract,ML00004448_frag_4,ML00004448,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.822694
27754,validation_extract,ML00004448_frag_5,ML00004448,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.822958
27755,validation_extract,ML00004448_frag_6,ML00004448,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.823534
27756,validation_extract,ML00004448_frag_7,ML00004448,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.823786
27757,validation_extract,ML00004448_frag_8,ML00004448,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:04.824068
27758,validation_extract,ML00010953_frag_0,ML00010953,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:04.875202
27759,validation_extract,ML00010953_frag_1,ML00010953,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.875405
27760,validation_extract,ML00010953_frag_2,ML00010953,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.875584
27761,validation_extract,ML00010953_frag_3,ML00010953,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.875762
27762,validation_extract,ML00010953_frag_4,ML00010953,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.875936
27763,validation_extract,ML00010953_frag_5,ML00010953,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:04.876131
27764,validation_extract,ML00010953_frag_6,ML00010953,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.876465
27765,validation_extract,ML00010953_frag_7,ML00010953,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.876640
27766,validation_extract,ML00010953_frag_8,ML00010953,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.876805
27767,validation_extract,ML00007675_frag_0,ML00007675,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:04.924706
27768,validation_extract,ML00007675_frag_1,ML00007675,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.924895
27769,validation_extract,ML00007675_frag_2,ML00007675,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.925067
27770,validation_extract,ML00007675_frag_3,ML00007675,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.925237
27771,validation_extract,ML00007675_frag_4,ML00007675,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.925398
27772,validation_extract,ML00007675_frag_5,ML00007675,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.925557
27773,validation_extract,ML00007675_frag_6,ML00007675,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.925717
27774,validation_extract,ML00007675_frag_7,ML00007675,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.925875
27775,validation_extract,ML00007675_frag_8,ML00007675,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.926031
27776,validation_extract,ML00007675_frag_9,ML00007675,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.926187
27777,validation_extract,ML00010567_frag_0,ML00010567,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:04.984052
27778,validation_extract,ML00010567_frag_1,ML00010567,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.984300
27779,validation_extract,ML00010567_frag_2,ML00010567,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.984751
27780,validation_extract,ML00010567_frag_3,ML00010567,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:04.985039
27781,validation_extract,ML00010567_frag_4,ML00010567,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.985265
27782,validation_extract,ML00010567_frag_5,ML00010567,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:04.985498
27783,validation_extract,ML00010567_frag_6,ML00010567,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:04.985890
27784,validation_extract,ML00010567_frag_7,ML00010567,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:04.986093
27785,validation_extract,ML00010567_frag_8,ML00010567,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:04.986287
27786,validation_extract,ML00005677_frag_0,ML00005677,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.039960
27787,validation_extract,ML00005677_frag_1,ML00005677,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:05.040436
27788,validation_extract,ML00005677_frag_2,ML00005677,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.040696
27789,validation_extract,ML00005677_frag_3,ML00005677,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.040973
27790,validation_extract,ML00005677_frag_4,ML00005677,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.041230
27791,validation_extract,ML00005677_frag_5,ML00005677,,12,[12*]CCOc1ccc(C=O)cc1,*CCOc1ccc(C=O)cc1,True,1,True,SINGLE,2026-03-19 06:58:05.041636
27792,validation_extract,ML00005677_frag_6,ML00005677,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.042137
27793,validation_extract,ML00005677_frag_7,ML00005677,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.042383
27794,validation_extract,ML00005677_frag_8,ML00005677,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.042624
27795,validation_extract,ML00009526_frag_0,ML00009526,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.095333
27796,validation_extract,ML00009526_frag_1,ML00009526,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.095546
27797,validation_extract,ML00009526_frag_2,ML00009526,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.095739
27798,validation_extract,ML00009526_frag_3,ML00009526,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.095934
27799,validation_extract,ML00009526_frag_4,ML00009526,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.096133
27800,validation_extract,ML00009526_frag_5,ML00009526,,12,[12*]CCN1CCCCCC1,*CCN1CCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:05.096425
27801,validation_extract,ML00009526_frag_6,ML00009526,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.096778
27802,validation_extract,ML00009526_frag_7,ML00009526,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.097048
27803,validation_extract,ML00009526_frag_8,ML00009526,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.097285
27804,validation_extract,ML00004471_frag_0,ML00004471,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.163857
27805,validation_extract,ML00004471_frag_1,ML00004471,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:05.164346
27806,validation_extract,ML00004471_frag_2,ML00004471,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.164618
27807,validation_extract,ML00004471_frag_3,ML00004471,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.164890
27808,validation_extract,ML00004471_frag_4,ML00004471,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.165142
27809,validation_extract,ML00004471_frag_5,ML00004471,,12,[12*]CCOC1NNC(c2ccccc2)C(c2ccccc2)N1,*CCOC1NNC(c2ccccc2)C(c2ccccc2)N1,True,1,True,SINGLE,2026-03-19 06:58:05.165761
27810,validation_extract,ML00004471_frag_6,ML00004471,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.166240
27811,validation_extract,ML00004471_frag_7,ML00004471,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.166558
27812,validation_extract,ML00004471_frag_8,ML00004471,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.166827
27813,validation_extract,ML00007692_frag_0,ML00007692,,3,[3*]/C(C)=C/c1csc(CO)n1,*/C(C)=C/c1csc(CO)n1,True,1,True,SINGLE,2026-03-19 06:58:05.220039
27814,validation_extract,ML00007692_frag_1,ML00007692,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.220249
27815,validation_extract,ML00007692_frag_2,ML00007692,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.220420
27816,validation_extract,ML00007692_frag_3,ML00007692,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.220585
27817,validation_extract,ML00007692_frag_4,ML00007692,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.220750
27818,validation_extract,ML00007692_frag_5,ML00007692,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.220917
27819,validation_extract,ML00007692_frag_6,ML00007692,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.221080
27820,validation_extract,ML00007692_frag_7,ML00007692,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.221241
27821,validation_extract,ML00001662_frag_0,ML00001662,CHEMBL3244604,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.275383
27822,validation_extract,ML00001662_frag_1,ML00001662,CHEMBL3244604,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.275649
27823,validation_extract,ML00001662_frag_2,ML00001662,CHEMBL3244604,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.275887
27824,validation_extract,ML00001662_frag_3,ML00001662,CHEMBL3244604,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:05.276237
27825,validation_extract,ML00001662_frag_4,ML00001662,CHEMBL3244604,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:05.276929
27826,validation_extract,ML00001662_frag_5,ML00001662,CHEMBL3244604,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.277193
27827,validation_extract,ML00001662_frag_6,ML00001662,CHEMBL3244604,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:05.277477
27828,validation_extract,ML00010167_frag_0,ML00010167,,3,[3*][C@H](C)/C=C/C[C@H](C)/C=C/C=C(C)C,*[C@H](C)/C=C/C[C@H](C)/C=C/C=C(C)C,True,1,True,SINGLE,2026-03-19 06:58:05.320538
27829,validation_extract,ML00010167_frag_1,ML00010167,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.320738
27830,validation_extract,ML00010167_frag_2,ML00010167,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.320975
27831,validation_extract,ML00010167_frag_3,ML00010167,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.321154
27832,validation_extract,ML00010167_frag_4,ML00010167,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.321330
27833,validation_extract,ML00010167_frag_5,ML00010167,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.321484
27834,validation_extract,ML00010167_frag_6,ML00010167,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.321629
27835,validation_extract,ML00005981_frag_0,ML00005981,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.377600
27836,validation_extract,ML00005981_frag_1,ML00005981,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:05.378044
27837,validation_extract,ML00005981_frag_2,ML00005981,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.378287
27838,validation_extract,ML00005981_frag_3,ML00005981,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.378519
27839,validation_extract,ML00005981_frag_4,ML00005981,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.378741
27840,validation_extract,ML00005981_frag_5,ML00005981,,12,[12*]CCN(C)CCN(C)C,*CCN(C)CCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:05.379043
27841,validation_extract,ML00005981_frag_6,ML00005981,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.379436
27842,validation_extract,ML00005981_frag_7,ML00005981,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.379665
27843,validation_extract,ML00005981_frag_8,ML00005981,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.379887
27844,validation_extract,ML00004474_frag_0,ML00004474,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.433848
27845,validation_extract,ML00004474_frag_1,ML00004474,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:05.434296
27846,validation_extract,ML00004474_frag_2,ML00004474,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.434558
27847,validation_extract,ML00004474_frag_3,ML00004474,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.434806
27848,validation_extract,ML00004474_frag_4,ML00004474,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.435047
27849,validation_extract,ML00004474_frag_5,ML00004474,,12,[12*]CCOc1ncnc2ccccc12,*CCOc1ncnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:58:05.435459
27850,validation_extract,ML00004474_frag_6,ML00004474,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.435988
27851,validation_extract,ML00004474_frag_7,ML00004474,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.436241
27852,validation_extract,ML00004474_frag_8,ML00004474,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.436482
27853,validation_extract,ML00004260_frag_0,ML00004260,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:05.488802
27854,validation_extract,ML00004260_frag_1,ML00004260,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.489184
27855,validation_extract,ML00004260_frag_2,ML00004260,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.489481
27856,validation_extract,ML00004260_frag_3,ML00004260,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.489701
27857,validation_extract,ML00004260_frag_4,ML00004260,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:05.489951
27858,validation_extract,ML00004260_frag_5,ML00004260,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.490162
27859,validation_extract,ML00004260_frag_6,ML00004260,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.490368
27860,validation_extract,ML00004260_frag_7,ML00004260,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.490586
27861,validation_extract,ML00003388_frag_0,ML00003388,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.557866
27862,validation_extract,ML00003388_frag_1,ML00003388,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.558101
27863,validation_extract,ML00003388_frag_2,ML00003388,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.558317
27864,validation_extract,ML00003388_frag_3,ML00003388,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:05.558556
27865,validation_extract,ML00003388_frag_4,ML00003388,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.559133
27866,validation_extract,ML00003388_frag_5,ML00003388,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.559360
27867,validation_extract,ML00003388_frag_6,ML00003388,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.559672
27868,validation_extract,ML00009847_frag_0,ML00009847,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:05.614494
27869,validation_extract,ML00009847_frag_1,ML00009847,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.614755
27870,validation_extract,ML00009847_frag_2,ML00009847,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.614972
27871,validation_extract,ML00009847_frag_3,ML00009847,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.615169
27872,validation_extract,ML00009847_frag_4,ML00009847,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.615355
27873,validation_extract,ML00009847_frag_5,ML00009847,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.615543
27874,validation_extract,ML00009847_frag_6,ML00009847,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.615730
27875,validation_extract,ML00009847_frag_7,ML00009847,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.615925
27876,validation_extract,ML00010562_frag_0,ML00010562,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.666936
27877,validation_extract,ML00010562_frag_1,ML00010562,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.667181
27878,validation_extract,ML00010562_frag_2,ML00010562,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.667387
27879,validation_extract,ML00010562_frag_3,ML00010562,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.667585
27880,validation_extract,ML00010562_frag_4,ML00010562,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.667769
27881,validation_extract,ML00010562_frag_5,ML00010562,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.667964
27882,validation_extract,ML00010562_frag_6,ML00010562,,13,[13*]O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:05.668319
27883,validation_extract,ML00010562_frag_7,ML00010562,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.668512
27884,validation_extract,ML00010562_frag_8,ML00010562,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.668693
27885,validation_extract,ML00002326_frag_0,ML00002326,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.721753
27886,validation_extract,ML00002326_frag_1,ML00002326,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.722018
27887,validation_extract,ML00002326_frag_2,ML00002326,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.722246
27888,validation_extract,ML00002326_frag_3,ML00002326,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:05.722498
27889,validation_extract,ML00002326_frag_4,ML00002326,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:05.723076
27890,validation_extract,ML00002326_frag_5,ML00002326,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:05.723357
27891,validation_extract,ML00002326_frag_6,ML00002326,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:05.723626
27892,validation_extract,ML00007520_frag_0,ML00007520,,6,[6*]=NOC(=O)C(C)Oc1ccc(Cl)c(C)c1,*=NOC(=O)C(C)Oc1ccc(Cl)c(C)c1,True,1,True,DOUBLE,2026-03-19 06:58:05.814420
27893,validation_extract,ML00006922_frag_0,ML00006922,,6,[6*]NS(=O)(=O)c1ccccc1Cl,*NS(=O)(=O)c1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:58:05.844524
27894,validation_extract,ML00003058_frag_0,ML00003058,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.870740
27895,validation_extract,ML00003058_frag_1,ML00003058,,4,[4*]COC1CCOCC1,*COC1CCOCC1,True,1,True,SINGLE,2026-03-19 06:58:05.871088
27896,validation_extract,ML00003058_frag_2,ML00003058,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.871320
27897,validation_extract,ML00003058_frag_3,ML00003058,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.871534
27898,validation_extract,ML00003058_frag_4,ML00003058,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:05.871867
27899,validation_extract,ML00003058_frag_5,ML00003058,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:05.872230
27900,validation_extract,ML00003058_frag_6,ML00003058,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.872457
27901,validation_extract,ML00003058_frag_7,ML00003058,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.872677
27902,validation_extract,ML00009067_frag_0,ML00009067,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:05.921907
27903,validation_extract,ML00009067_frag_1,ML00009067,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.922127
27904,validation_extract,ML00009067_frag_2,ML00009067,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.922344
27905,validation_extract,ML00009067_frag_3,ML00009067,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:05.922548
27906,validation_extract,ML00009067_frag_4,ML00009067,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.922746
27907,validation_extract,ML00009067_frag_5,ML00009067,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:05.922969
27908,validation_extract,ML00009067_frag_6,ML00009067,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1OC(=O)CCC,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:58:05.923380
27909,validation_extract,ML00009067_frag_7,ML00009067,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.923581
27910,validation_extract,ML00009067_frag_8,ML00009067,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:05.923772
27911,validation_extract,ML00007521_frag_0,ML00007521,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:05.989080
27912,validation_extract,ML00007521_frag_1,ML00007521,,6,[6*]=NOC(=O)COc1ccc(Cl)c(C)c1,*=NOC(=O)COc1ccc(Cl)c(C)c1,True,1,True,DOUBLE,2026-03-19 06:58:05.989484
27913,validation_extract,ML00002287_frag_0,ML00002287,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.034332
27914,validation_extract,ML00002287_frag_1,ML00002287,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.034598
27915,validation_extract,ML00002287_frag_2,ML00002287,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.034821
27916,validation_extract,ML00002287_frag_3,ML00002287,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.035066
27917,validation_extract,ML00002287_frag_4,ML00002287,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:06.035571
27918,validation_extract,ML00002287_frag_5,ML00002287,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.035809
27919,validation_extract,ML00002287_frag_6,ML00002287,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:06.036055
27920,validation_extract,ML00008913_frag_0,ML00008913,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.085462
27921,validation_extract,ML00008913_frag_1,ML00008913,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.085697
27922,validation_extract,ML00008913_frag_2,ML00008913,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.085916
27923,validation_extract,ML00008913_frag_3,ML00008913,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.086112
27924,validation_extract,ML00008913_frag_4,ML00008913,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.086305
27925,validation_extract,ML00008913_frag_5,ML00008913,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.086529
27926,validation_extract,ML00008913_frag_6,ML00008913,,13,[13*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.086902
27927,validation_extract,ML00008913_frag_7,ML00008913,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.087100
27928,validation_extract,ML00008913_frag_8,ML00008913,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:06.087339
27929,validation_extract,ML00004865_frag_0,ML00004865,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.177590
27930,validation_extract,ML00004865_frag_1,ML00004865,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:06.177923
27931,validation_extract,ML00004865_frag_2,ML00004865,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.178158
27932,validation_extract,ML00004865_frag_3,ML00004865,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.178421
27933,validation_extract,ML00004865_frag_4,ML00004865,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.178974
27934,validation_extract,ML00004865_frag_5,ML00004865,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.179237
27935,validation_extract,ML00004865_frag_6,ML00004865,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:06.179517
27936,validation_extract,ML00005886_frag_0,ML00005886,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:06.233456
27937,validation_extract,ML00005886_frag_1,ML00005886,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.233876
27938,validation_extract,ML00005886_frag_2,ML00005886,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.234104
27939,validation_extract,ML00005886_frag_3,ML00005886,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.234301
27940,validation_extract,ML00005886_frag_4,ML00005886,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.234493
27941,validation_extract,ML00005886_frag_5,ML00005886,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.234692
27942,validation_extract,ML00005886_frag_6,ML00005886,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.234892
27943,validation_extract,ML00005886_frag_7,ML00005886,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.235091
27944,validation_extract,ML00001661_frag_0,ML00001661,CHEMBL3244605,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.284522
27945,validation_extract,ML00001661_frag_1,ML00001661,CHEMBL3244605,9,[9*]OC(=O)CCC(=O)O,*OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:06.284848
27946,validation_extract,ML00001661_frag_2,ML00001661,CHEMBL3244605,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.285083
27947,validation_extract,ML00001661_frag_3,ML00001661,CHEMBL3244605,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.285336
27948,validation_extract,ML00001661_frag_4,ML00001661,CHEMBL3244605,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.285908
27949,validation_extract,ML00001661_frag_5,ML00001661,CHEMBL3244605,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.286155
27950,validation_extract,ML00001661_frag_6,ML00001661,CHEMBL3244605,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:06.286411
27951,validation_extract,ML00002839_frag_0,ML00002839,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.330890
27952,validation_extract,ML00002839_frag_1,ML00002839,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:06.331163
27953,validation_extract,ML00002839_frag_2,ML00002839,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.331396
27954,validation_extract,ML00002839_frag_3,ML00002839,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.331632
27955,validation_extract,ML00002839_frag_4,ML00002839,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C=C/c2ccnc3ccccc23)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C=C/c2ccnc3ccccc23)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.332202
27956,validation_extract,ML00002839_frag_5,ML00002839,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.332434
27957,validation_extract,ML00002839_frag_6,ML00002839,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:06.332677
27958,validation_extract,ML00003389_frag_0,ML00003389,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.403622
27959,validation_extract,ML00003389_frag_1,ML00003389,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.403848
27960,validation_extract,ML00003389_frag_2,ML00003389,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.404055
27961,validation_extract,ML00003389_frag_3,ML00003389,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.404280
27962,validation_extract,ML00003389_frag_4,ML00003389,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.404812
27963,validation_extract,ML00003389_frag_5,ML00003389,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.405029
27964,validation_extract,ML00003389_frag_6,ML00003389,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.405226
27965,validation_extract,ML00000767_frag_0,ML00000767,CHEMBL1305053,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.448563
27966,validation_extract,ML00000767_frag_1,ML00000767,CHEMBL1305053,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.448790
27967,validation_extract,ML00000767_frag_2,ML00000767,CHEMBL1305053,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.448998
27968,validation_extract,ML00000767_frag_3,ML00000767,CHEMBL1305053,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.449230
27969,validation_extract,ML00000767_frag_4,ML00000767,CHEMBL1305053,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.449768
27970,validation_extract,ML00000767_frag_5,ML00000767,CHEMBL1305053,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.450002
27971,validation_extract,ML00000767_frag_6,ML00000767,CHEMBL1305053,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:06.450247
27972,validation_extract,ML00002383_frag_0,ML00002383,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.511565
27973,validation_extract,ML00002383_frag_1,ML00002383,,4,[4*]CSc1ccccn1,*CSc1ccccn1,True,1,True,SINGLE,2026-03-19 06:58:06.511890
27974,validation_extract,ML00002383_frag_2,ML00002383,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.512108
27975,validation_extract,ML00002383_frag_3,ML00002383,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.512312
27976,validation_extract,ML00002383_frag_4,ML00002383,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:06.512628
27977,validation_extract,ML00002383_frag_5,ML00002383,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:06.512965
27978,validation_extract,ML00002383_frag_6,ML00002383,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.513168
27979,validation_extract,ML00002383_frag_7,ML00002383,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.513365
27980,validation_extract,ML00005481_frag_0,ML00005481,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.567386
27981,validation_extract,ML00005481_frag_1,ML00005481,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:06.567805
27982,validation_extract,ML00005481_frag_2,ML00005481,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.568035
27983,validation_extract,ML00005481_frag_3,ML00005481,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.568253
27984,validation_extract,ML00005481_frag_4,ML00005481,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.568465
27985,validation_extract,ML00005481_frag_5,ML00005481,,12,[12*]CCN1CCCCCCC1,*CCN1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:06.568779
27986,validation_extract,ML00005481_frag_6,ML00005481,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.569145
27987,validation_extract,ML00005481_frag_7,ML00005481,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.569361
27988,validation_extract,ML00005481_frag_8,ML00005481,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.569566
27989,validation_extract,ML00002620_frag_0,ML00002620,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.642910
27990,validation_extract,ML00002620_frag_1,ML00002620,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.643151
27991,validation_extract,ML00002620_frag_2,ML00002620,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.643360
27992,validation_extract,ML00002620_frag_3,ML00002620,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.643594
27993,validation_extract,ML00002620_frag_4,ML00002620,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:06.644078
27994,validation_extract,ML00002620_frag_5,ML00002620,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.644306
27995,validation_extract,ML00002620_frag_6,ML00002620,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:06.644546
27996,validation_extract,ML00005235_frag_0,ML00005235,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.700391
27997,validation_extract,ML00005235_frag_1,ML00005235,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:06.700836
27998,validation_extract,ML00005235_frag_2,ML00005235,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.701098
27999,validation_extract,ML00005235_frag_3,ML00005235,,9,[9*]=NOCCCOc1ccc2ncccc2c1,*=NOCCCOc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:06.701555
28000,validation_extract,ML00005235_frag_4,ML00005235,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.701806
28001,validation_extract,ML00005235_frag_5,ML00005235,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:06.702154
28002,validation_extract,ML00005235_frag_6,ML00005235,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.702552
28003,validation_extract,ML00005235_frag_7,ML00005235,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.702799
28004,validation_extract,ML00005235_frag_8,ML00005235,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.703039
28005,validation_extract,ML00003682_frag_0,ML00003682,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.755199
28006,validation_extract,ML00003682_frag_1,ML00003682,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:06.755423
28007,validation_extract,ML00003682_frag_2,ML00003682,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.755631
28008,validation_extract,ML00003682_frag_3,ML00003682,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.755834
28009,validation_extract,ML00003682_frag_4,ML00003682,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.756026
28010,validation_extract,ML00003682_frag_5,ML00003682,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:06.756241
28011,validation_extract,ML00003682_frag_6,ML00003682,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.756725
28012,validation_extract,ML00003682_frag_7,ML00003682,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.756928
28013,validation_extract,ML00003682_frag_8,ML00003682,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.757120
28014,validation_extract,ML00009271_frag_0,ML00009271,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@@H](O)CC,*[C@@H](C)[C@@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:58:06.812135
28015,validation_extract,ML00009271_frag_1,ML00009271,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.812344
28016,validation_extract,ML00009271_frag_2,ML00009271,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.812529
28017,validation_extract,ML00009271_frag_3,ML00009271,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.812709
28018,validation_extract,ML00009271_frag_4,ML00009271,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.812880
28019,validation_extract,ML00009271_frag_5,ML00009271,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.813048
28020,validation_extract,ML00009271_frag_6,ML00009271,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.813215
28021,validation_extract,ML00009271_frag_7,ML00009271,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.813381
28022,validation_extract,ML00002697_frag_0,ML00002697,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.860567
28023,validation_extract,ML00002697_frag_1,ML00002697,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.860796
28024,validation_extract,ML00002697_frag_2,ML00002697,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.861009
28025,validation_extract,ML00002697_frag_3,ML00002697,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.861253
28026,validation_extract,ML00002697_frag_4,ML00002697,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.861809
28027,validation_extract,ML00002697_frag_5,ML00002697,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:06.862036
28028,validation_extract,ML00002697_frag_6,ML00002697,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:06.862283
28029,validation_extract,ML00010915_frag_0,ML00010915,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.916820
28030,validation_extract,ML00010915_frag_1,ML00010915,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:06.917195
28031,validation_extract,ML00010915_frag_2,ML00010915,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.917389
28032,validation_extract,ML00010915_frag_3,ML00010915,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:06.917570
28033,validation_extract,ML00010915_frag_4,ML00010915,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.917742
28034,validation_extract,ML00010915_frag_5,ML00010915,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.917930
28035,validation_extract,ML00010915_frag_6,ML00010915,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.918100
28036,validation_extract,ML00005822_frag_0,ML00005822,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:06.965711
28037,validation_extract,ML00005822_frag_1,ML00005822,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:06.965950
28038,validation_extract,ML00005822_frag_2,ML00005822,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.966173
28039,validation_extract,ML00005822_frag_3,ML00005822,,9,[9*]=NOCCCCOc1ccc2ncccc2c1,*=NOCCCCOc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:06.966609
28040,validation_extract,ML00005822_frag_4,ML00005822,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.966829
28041,validation_extract,ML00005822_frag_5,ML00005822,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:06.967062
28042,validation_extract,ML00005822_frag_6,ML00005822,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:06.967437
28043,validation_extract,ML00005822_frag_7,ML00005822,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:06.967657
28044,validation_extract,ML00005822_frag_8,ML00005822,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:06.967863
28045,validation_extract,ML00007144_frag_0,ML00007144,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:07.016572
28046,validation_extract,ML00007144_frag_1,ML00007144,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.016767
28047,validation_extract,ML00007144_frag_2,ML00007144,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.016951
28048,validation_extract,ML00007144_frag_3,ML00007144,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.017120
28049,validation_extract,ML00007144_frag_4,ML00007144,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.017286
28050,validation_extract,ML00007144_frag_5,ML00007144,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.017448
28051,validation_extract,ML00007144_frag_6,ML00007144,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.017612
28052,validation_extract,ML00007144_frag_7,ML00007144,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.017772
28053,validation_extract,ML00007144_frag_8,ML00007144,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.017930
28054,validation_extract,ML00007144_frag_9,ML00007144,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.018087
28055,validation_extract,ML00009200_frag_0,ML00009200,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.076781
28056,validation_extract,ML00009200_frag_1,ML00009200,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.076994
28057,validation_extract,ML00009200_frag_2,ML00009200,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.077184
28058,validation_extract,ML00009200_frag_3,ML00009200,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.077374
28059,validation_extract,ML00009200_frag_4,ML00009200,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.077554
28060,validation_extract,ML00009200_frag_5,ML00009200,,12,[12*]CCN(C)C,*CCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:07.077785
28061,validation_extract,ML00009200_frag_6,ML00009200,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.078133
28062,validation_extract,ML00009200_frag_7,ML00009200,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.078320
28063,validation_extract,ML00009200_frag_8,ML00009200,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.078499
28064,validation_extract,ML00001297_frag_0,ML00001297,CHEMBL3244603,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.128711
28065,validation_extract,ML00001297_frag_1,ML00001297,CHEMBL3244603,9,[9*]OC(=O)C(Cl)Cl,*OC(=O)C(Cl)Cl,True,1,True,SINGLE,2026-03-19 06:58:07.129002
28066,validation_extract,ML00001297_frag_2,ML00001297,CHEMBL3244603,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.129227
28067,validation_extract,ML00001297_frag_3,ML00001297,CHEMBL3244603,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.129485
28068,validation_extract,ML00001297_frag_4,ML00001297,CHEMBL3244603,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.130088
28069,validation_extract,ML00001297_frag_5,ML00001297,CHEMBL3244603,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.130369
28070,validation_extract,ML00001297_frag_6,ML00001297,CHEMBL3244603,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.130610
28071,validation_extract,ML00008863_frag_0,ML00008863,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:07.180231
28072,validation_extract,ML00008863_frag_1,ML00008863,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.180461
28073,validation_extract,ML00008863_frag_2,ML00008863,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.180669
28074,validation_extract,ML00008863_frag_3,ML00008863,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.180853
28075,validation_extract,ML00001592_frag_0,ML00001592,CHEMBL3251873,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.220655
28076,validation_extract,ML00001592_frag_1,ML00001592,CHEMBL3251873,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.220935
28077,validation_extract,ML00001592_frag_2,ML00001592,CHEMBL3251873,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.221153
28078,validation_extract,ML00001592_frag_3,ML00001592,CHEMBL3251873,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.221393
28079,validation_extract,ML00001592_frag_4,ML00001592,CHEMBL3251873,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.221999
28080,validation_extract,ML00001592_frag_5,ML00001592,CHEMBL3251873,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.222326
28081,validation_extract,ML00001592_frag_6,ML00001592,CHEMBL3251873,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.222589
28082,validation_extract,ML00002294_frag_0,ML00002294,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.267901
28083,validation_extract,ML00002294_frag_1,ML00002294,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.268143
28084,validation_extract,ML00002294_frag_2,ML00002294,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.268361
28085,validation_extract,ML00002294_frag_3,ML00002294,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.268602
28086,validation_extract,ML00002294_frag_4,ML00002294,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.269169
28087,validation_extract,ML00002294_frag_5,ML00002294,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.269403
28088,validation_extract,ML00002294_frag_6,ML00002294,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.269651
28089,validation_extract,ML00010560_frag_0,ML00010560,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.313611
28090,validation_extract,ML00010560_frag_1,ML00010560,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.313823
28091,validation_extract,ML00010560_frag_2,ML00010560,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.314015
28092,validation_extract,ML00010560_frag_3,ML00010560,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.314194
28093,validation_extract,ML00010560_frag_4,ML00010560,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.314366
28094,validation_extract,ML00010560_frag_5,ML00010560,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.314549
28095,validation_extract,ML00010560_frag_6,ML00010560,,13,[13*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.314892
28096,validation_extract,ML00010560_frag_7,ML00010560,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.315068
28097,validation_extract,ML00010560_frag_8,ML00010560,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.315241
28098,validation_extract,ML00001561_frag_0,ML00001561,CHEMBL3251861,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.371617
28099,validation_extract,ML00001561_frag_1,ML00001561,CHEMBL3251861,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.371889
28100,validation_extract,ML00001561_frag_2,ML00001561,CHEMBL3251861,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.372107
28101,validation_extract,ML00001561_frag_3,ML00001561,CHEMBL3251861,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.372345
28102,validation_extract,ML00001561_frag_4,ML00001561,CHEMBL3251861,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.372901
28103,validation_extract,ML00001561_frag_5,ML00001561,CHEMBL3251861,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.373135
28104,validation_extract,ML00001561_frag_6,ML00001561,CHEMBL3251861,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.373379
28105,validation_extract,ML00002289_frag_0,ML00002289,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.417591
28106,validation_extract,ML00002289_frag_1,ML00002289,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.417843
28107,validation_extract,ML00002289_frag_2,ML00002289,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.418053
28108,validation_extract,ML00002289_frag_3,ML00002289,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.418285
28109,validation_extract,ML00002289_frag_4,ML00002289,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.418844
28110,validation_extract,ML00002289_frag_5,ML00002289,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.419071
28111,validation_extract,ML00002289_frag_6,ML00002289,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.419308
28112,validation_extract,ML00003507_frag_0,ML00003507,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.462529
28113,validation_extract,ML00003507_frag_1,ML00003507,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:07.462745
28114,validation_extract,ML00003507_frag_2,ML00003507,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.462938
28115,validation_extract,ML00003507_frag_3,ML00003507,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.463131
28116,validation_extract,ML00003507_frag_4,ML00003507,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.463316
28117,validation_extract,ML00003507_frag_5,ML00003507,,12,[12*]CCNCCc1ccccc1,*CCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:07.463627
28118,validation_extract,ML00003507_frag_6,ML00003507,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.463980
28119,validation_extract,ML00003507_frag_7,ML00003507,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.464172
28120,validation_extract,ML00003507_frag_8,ML00003507,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.464356
28121,validation_extract,ML00001997_frag_0,ML00001997,CHEMBL4061758,3,[3*]/C(C)=C/C=C/C[C@@H]1CC(=O)O[C@@H](CC)[C@@H]1C,*/C(C)=C/C=C/C[C@@H]1CC(=O)O[C@@H](CC)[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:58:07.511646
28122,validation_extract,ML00001997_frag_1,ML00001997,CHEMBL4061758,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.511853
28123,validation_extract,ML00001997_frag_2,ML00001997,CHEMBL4061758,9,[9*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:07.512081
28124,validation_extract,ML00001997_frag_3,ML00001997,CHEMBL4061758,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.512264
28125,validation_extract,ML00001997_frag_4,ML00001997,CHEMBL4061758,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.512443
28126,validation_extract,ML00001997_frag_5,ML00001997,CHEMBL4061758,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.512619
28127,validation_extract,ML00001997_frag_6,ML00001997,CHEMBL4061758,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.512800
28128,validation_extract,ML00002906_frag_0,ML00002906,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.556763
28129,validation_extract,ML00002906_frag_1,ML00002906,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:07.557137
28130,validation_extract,ML00002906_frag_2,ML00002906,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.557357
28131,validation_extract,ML00002906_frag_3,ML00002906,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.557581
28132,validation_extract,ML00002906_frag_4,ML00002906,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.558069
28133,validation_extract,ML00002906_frag_5,ML00002906,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.558294
28134,validation_extract,ML00002906_frag_6,ML00002906,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.558501
28135,validation_extract,ML00009641_frag_0,ML00009641,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.615750
28136,validation_extract,ML00009641_frag_1,ML00009641,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:07.616140
28137,validation_extract,ML00009641_frag_2,ML00009641,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.616352
28138,validation_extract,ML00009641_frag_3,ML00009641,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.616547
28139,validation_extract,ML00009641_frag_4,ML00009641,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.616738
28140,validation_extract,ML00009641_frag_5,ML00009641,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.617074
28141,validation_extract,ML00009641_frag_6,ML00009641,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.617264
28142,validation_extract,ML00003312_frag_0,ML00003312,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.660065
28143,validation_extract,ML00003312_frag_1,ML00003312,,4,[4*]COC(=O)NCCc1ccccc1,*COC(=O)NCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:07.660429
28144,validation_extract,ML00003312_frag_2,ML00003312,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.660641
28145,validation_extract,ML00003312_frag_3,ML00003312,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.660844
28146,validation_extract,ML00003312_frag_4,ML00003312,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.661039
28147,validation_extract,ML00003312_frag_5,ML00003312,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:07.661248
28148,validation_extract,ML00003312_frag_6,ML00003312,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.661609
28149,validation_extract,ML00003312_frag_7,ML00003312,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.661807
28150,validation_extract,ML00003312_frag_8,ML00003312,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.662001
28151,validation_extract,ML00003784_frag_0,ML00003784,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.711922
28152,validation_extract,ML00003784_frag_1,ML00003784,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:07.712143
28153,validation_extract,ML00003784_frag_2,ML00003784,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.712347
28154,validation_extract,ML00003784_frag_3,ML00003784,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.712545
28155,validation_extract,ML00003784_frag_4,ML00003784,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.712744
28156,validation_extract,ML00003784_frag_5,ML00003784,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.712966
28157,validation_extract,ML00003784_frag_6,ML00003784,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.713450
28158,validation_extract,ML00003784_frag_7,ML00003784,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.713655
28159,validation_extract,ML00003784_frag_8,ML00003784,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.713848
28160,validation_extract,ML00006801_frag_0,ML00006801,,6,[6*]=NOC(=O)C(C)Oc1cccc(Cl)c1,*=NOC(=O)C(C)Oc1cccc(Cl)c1,True,1,True,DOUBLE,2026-03-19 06:58:07.760973
28161,validation_extract,ML00002330_frag_0,ML00002330,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.812234
28162,validation_extract,ML00002330_frag_1,ML00002330,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:07.812602
28163,validation_extract,ML00002330_frag_2,ML00002330,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.812832
28164,validation_extract,ML00002330_frag_3,ML00002330,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.813040
28165,validation_extract,ML00002330_frag_4,ML00002330,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.813243
28166,validation_extract,ML00002330_frag_5,ML00002330,,12,[12*]C/C=C/C(=O)OC,*C/C=C/C(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:07.813520
28167,validation_extract,ML00002330_frag_6,ML00002330,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:07.813852
28168,validation_extract,ML00002330_frag_7,ML00002330,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.814062
28169,validation_extract,ML00002330_frag_8,ML00002330,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.814263
28170,validation_extract,ML00006670_frag_0,ML00006670,,6,[6*]=NOC(=O)COc1ccc(Br)cc1Cl,*=NOC(=O)COc1ccc(Br)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:58:07.867320
28171,validation_extract,ML00006405_frag_0,ML00006405,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:07.916680
28172,validation_extract,ML00006405_frag_1,ML00006405,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:07.917066
28173,validation_extract,ML00006405_frag_2,ML00006405,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.917300
28174,validation_extract,ML00006405_frag_3,ML00006405,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:07.917522
28175,validation_extract,ML00006405_frag_4,ML00006405,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.917738
28176,validation_extract,ML00006405_frag_5,ML00006405,,12,[12*]CC(OC)OC,*CC(OC)OC,True,1,True,SINGLE,2026-03-19 06:58:07.918017
28177,validation_extract,ML00006405_frag_6,ML00006405,,13,[13*]OC1OC(C)C(OC(C)=O)C(N(C)C(C)=O)C1OC(C)=O,*OC1OC(C)C(OC(C)=O)C(N(C)C(C)=O)C1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.918440
28178,validation_extract,ML00006405_frag_7,ML00006405,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.918667
28179,validation_extract,ML00006405_frag_8,ML00006405,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.918877
28180,validation_extract,ML00003897_frag_0,ML00003897,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.968633
28181,validation_extract,ML00003897_frag_1,ML00003897,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:07.968859
28182,validation_extract,ML00003897_frag_2,ML00003897,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:07.969063
28183,validation_extract,ML00003897_frag_3,ML00003897,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:07.969292
28184,validation_extract,ML00003897_frag_4,ML00003897,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:07.969830
28185,validation_extract,ML00003897_frag_5,ML00003897,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:07.970059
28186,validation_extract,ML00003897_frag_6,ML00003897,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:07.970295
28187,validation_extract,ML00009266_frag_0,ML00009266,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.019893
28188,validation_extract,ML00009266_frag_1,ML00009266,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.020093
28189,validation_extract,ML00009266_frag_2,ML00009266,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.020287
28190,validation_extract,ML00009266_frag_3,ML00009266,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.020472
28191,validation_extract,ML00009266_frag_4,ML00009266,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.020652
28192,validation_extract,ML00009266_frag_5,ML00009266,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.020857
28193,validation_extract,ML00009266_frag_6,ML00009266,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:08.021238
28194,validation_extract,ML00009266_frag_7,ML00009266,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.021423
28195,validation_extract,ML00009266_frag_8,ML00009266,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.021599
28196,validation_extract,ML00009382_frag_0,ML00009382,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.076719
28197,validation_extract,ML00009382_frag_1,ML00009382,,4,[4*]COC(=O)Nc1ccc(Br)cc1,*COC(=O)Nc1ccc(Br)cc1,True,1,True,SINGLE,2026-03-19 06:58:08.077072
28198,validation_extract,ML00009382_frag_2,ML00009382,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.077279
28199,validation_extract,ML00009382_frag_3,ML00009382,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.077476
28200,validation_extract,ML00009382_frag_4,ML00009382,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.077667
28201,validation_extract,ML00009382_frag_5,ML00009382,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:08.077878
28202,validation_extract,ML00009382_frag_6,ML00009382,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.078234
28203,validation_extract,ML00009382_frag_7,ML00009382,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.078433
28204,validation_extract,ML00009382_frag_8,ML00009382,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.078619
28205,validation_extract,ML00005543_frag_0,ML00005543,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.128007
28206,validation_extract,ML00005543_frag_1,ML00005543,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:08.128240
28207,validation_extract,ML00005543_frag_2,ML00005543,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.128455
28208,validation_extract,ML00005543_frag_3,ML00005543,,9,[9*]=NOCc1ccc(F)cc1,*=NOCc1ccc(F)cc1,True,1,True,DOUBLE,2026-03-19 06:58:08.128806
28209,validation_extract,ML00005543_frag_4,ML00005543,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.129021
28210,validation_extract,ML00005543_frag_5,ML00005543,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:08.129336
28211,validation_extract,ML00005543_frag_6,ML00005543,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.129710
28212,validation_extract,ML00005543_frag_7,ML00005543,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.129923
28213,validation_extract,ML00005543_frag_8,ML00005543,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.130131
28214,validation_extract,ML00007513_frag_0,ML00007513,,6,[6*]=NOC(=O)COc1ccc(C)c(C)c1,*=NOC(=O)COc1ccc(C)c(C)c1,True,1,True,DOUBLE,2026-03-19 06:58:08.203737
28215,validation_extract,ML00009535_frag_0,ML00009535,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.226870
28216,validation_extract,ML00009535_frag_1,ML00009535,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:08.227219
28217,validation_extract,ML00009535_frag_2,ML00009535,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.227431
28218,validation_extract,ML00009535_frag_3,ML00009535,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.227625
28219,validation_extract,ML00009535_frag_4,ML00009535,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.227815
28220,validation_extract,ML00009535_frag_5,ML00009535,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:08.228135
28221,validation_extract,ML00009535_frag_6,ML00009535,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.228327
28222,validation_extract,ML00009083_frag_0,ML00009083,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.271431
28223,validation_extract,ML00009083_frag_1,ML00009083,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:08.271814
28224,validation_extract,ML00009083_frag_2,ML00009083,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.272030
28225,validation_extract,ML00009083_frag_3,ML00009083,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.272223
28226,validation_extract,ML00009083_frag_4,ML00009083,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.272410
28227,validation_extract,ML00009083_frag_5,ML00009083,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.272595
28228,validation_extract,ML00009083_frag_6,ML00009083,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.272920
28229,validation_extract,ML00009083_frag_7,ML00009083,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.273112
28230,validation_extract,ML00003728_frag_0,ML00003728,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.332543
28231,validation_extract,ML00003728_frag_1,ML00003728,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:08.332900
28232,validation_extract,ML00003728_frag_2,ML00003728,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.333111
28233,validation_extract,ML00003728_frag_3,ML00003728,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.333314
28234,validation_extract,ML00003728_frag_4,ML00003728,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.333506
28235,validation_extract,ML00003728_frag_5,ML00003728,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.333722
28236,validation_extract,ML00003728_frag_6,ML00003728,,13,[13*]OC1OCCC(N(C)C)C1O,*OC1OCCC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:08.334026
28237,validation_extract,ML00003728_frag_7,ML00003728,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.334219
28238,validation_extract,ML00003728_frag_8,ML00003728,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.334408
28239,validation_extract,ML00007268_frag_0,ML00007268,,3,[3*]C(C)(C)O,*C(C)(C)O,True,1,True,SINGLE,2026-03-19 06:58:08.383908
28240,validation_extract,ML00007268_frag_1,ML00007268,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.384092
28241,validation_extract,ML00007268_frag_2,ML00007268,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.384271
28242,validation_extract,ML00009853_frag_0,ML00009853,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.431978
28243,validation_extract,ML00009853_frag_1,ML00009853,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:08.432368
28244,validation_extract,ML00009853_frag_2,ML00009853,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.432589
28245,validation_extract,ML00009853_frag_3,ML00009853,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.432787
28246,validation_extract,ML00009853_frag_4,ML00009853,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.432976
28247,validation_extract,ML00009853_frag_5,ML00009853,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.433164
28248,validation_extract,ML00009853_frag_6,ML00009853,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.433517
28249,validation_extract,ML00009853_frag_7,ML00009853,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.433713
28250,validation_extract,ML00006383_frag_0,ML00006383,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.480959
28251,validation_extract,ML00006383_frag_1,ML00006383,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:08.481370
28252,validation_extract,ML00006383_frag_2,ML00006383,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.481604
28253,validation_extract,ML00006383_frag_3,ML00006383,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.481828
28254,validation_extract,ML00006383_frag_4,ML00006383,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.482044
28255,validation_extract,ML00006383_frag_5,ML00006383,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.482284
28256,validation_extract,ML00006383_frag_6,ML00006383,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.482778
28257,validation_extract,ML00006383_frag_7,ML00006383,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.483002
28258,validation_extract,ML00006383_frag_8,ML00006383,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.483215
28259,validation_extract,ML00003386_frag_0,ML00003386,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.545536
28260,validation_extract,ML00003386_frag_1,ML00003386,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:08.545998
28261,validation_extract,ML00003386_frag_2,ML00003386,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.546257
28262,validation_extract,ML00003386_frag_3,ML00003386,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.546470
28263,validation_extract,ML00003386_frag_4,ML00003386,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.546680
28264,validation_extract,ML00003386_frag_5,ML00003386,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.546894
28265,validation_extract,ML00003386_frag_6,ML00003386,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.547259
28266,validation_extract,ML00003386_frag_7,ML00003386,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.547451
28267,validation_extract,ML00003386_frag_8,ML00003386,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.547634
28268,validation_extract,ML00006669_frag_0,ML00006669,,6,[6*]=NOC(=O)COc1ccc(Br)cc1Cl,*=NOC(=O)COc1ccc(Br)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:58:08.618472
28269,validation_extract,ML00001643_frag_0,ML00001643,CHEMBL42743,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.643797
28270,validation_extract,ML00001643_frag_1,ML00001643,CHEMBL42743,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:08.644245
28271,validation_extract,ML00001643_frag_2,ML00001643,CHEMBL42743,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.644492
28272,validation_extract,ML00001643_frag_3,ML00001643,CHEMBL42743,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.644731
28273,validation_extract,ML00001643_frag_4,ML00001643,CHEMBL42743,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.644958
28274,validation_extract,ML00001643_frag_5,ML00001643,CHEMBL42743,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.645211
28275,validation_extract,ML00001643_frag_6,ML00001643,CHEMBL42743,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.645735
28276,validation_extract,ML00001643_frag_7,ML00001643,CHEMBL42743,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.645987
28277,validation_extract,ML00001643_frag_8,ML00001643,CHEMBL42743,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.646216
28278,validation_extract,ML00006141_frag_0,ML00006141,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.699517
28279,validation_extract,ML00006141_frag_1,ML00006141,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:08.699964
28280,validation_extract,ML00006141_frag_2,ML00006141,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.700217
28281,validation_extract,ML00006141_frag_3,ML00006141,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.700463
28282,validation_extract,ML00006141_frag_4,ML00006141,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.700699
28283,validation_extract,ML00006141_frag_5,ML00006141,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.700962
28284,validation_extract,ML00006141_frag_6,ML00006141,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.701514
28285,validation_extract,ML00006141_frag_7,ML00006141,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.701759
28286,validation_extract,ML00006141_frag_8,ML00006141,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.701991
28287,validation_extract,ML00007185_frag_0,ML00007185,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:08.751848
28288,validation_extract,ML00007185_frag_1,ML00007185,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.752047
28289,validation_extract,ML00007185_frag_2,ML00007185,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.752224
28290,validation_extract,ML00007185_frag_3,ML00007185,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.752388
28291,validation_extract,ML00007185_frag_4,ML00007185,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.752549
28292,validation_extract,ML00007185_frag_5,ML00007185,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.752710
28293,validation_extract,ML00007185_frag_6,ML00007185,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.752870
28294,validation_extract,ML00007185_frag_7,ML00007185,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.753026
28295,validation_extract,ML00007185_frag_8,ML00007185,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.753184
28296,validation_extract,ML00010945_frag_0,ML00010945,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.813751
28297,validation_extract,ML00010945_frag_1,ML00010945,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.813972
28298,validation_extract,ML00010945_frag_2,ML00010945,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.814165
28299,validation_extract,ML00010945_frag_3,ML00010945,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.814353
28300,validation_extract,ML00010945_frag_4,ML00010945,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.814530
28301,validation_extract,ML00010945_frag_5,ML00010945,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.814735
28302,validation_extract,ML00010945_frag_6,ML00010945,,13,[13*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:08.815050
28303,validation_extract,ML00010945_frag_7,ML00010945,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.815234
28304,validation_extract,ML00010945_frag_8,ML00010945,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.815409
28305,validation_extract,ML00004637_frag_0,ML00004637,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.866826
28306,validation_extract,ML00004637_frag_1,ML00004637,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.867081
28307,validation_extract,ML00004637_frag_2,ML00004637,,6,[6*]N(C)CCCc1ccccc1,*N(C)CCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:08.867453
28308,validation_extract,ML00004637_frag_3,ML00004637,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:08.867735
28309,validation_extract,ML00004637_frag_4,ML00004637,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.867974
28310,validation_extract,ML00004637_frag_5,ML00004637,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.868232
28311,validation_extract,ML00004637_frag_6,ML00004637,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.868797
28312,validation_extract,ML00004637_frag_7,ML00004637,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:08.869057
28313,validation_extract,ML00004637_frag_8,ML00004637,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:08.869335
28314,validation_extract,ML00003674_frag_0,ML00003674,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.920774
28315,validation_extract,ML00003674_frag_1,ML00003674,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.920994
28316,validation_extract,ML00003674_frag_2,ML00003674,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.921195
28317,validation_extract,ML00003674_frag_3,ML00003674,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:08.921390
28318,validation_extract,ML00003674_frag_4,ML00003674,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.921579
28319,validation_extract,ML00003674_frag_5,ML00003674,,12,[12*]CCN(CCCN(C)C)C(C)=O,*CCN(CCCN(C)C)C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:08.921886
28320,validation_extract,ML00003674_frag_6,ML00003674,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.922238
28321,validation_extract,ML00003674_frag_7,ML00003674,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.922435
28322,validation_extract,ML00003674_frag_8,ML00003674,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.922621
28323,validation_extract,ML00005828_frag_0,ML00005828,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:08.972558
28324,validation_extract,ML00005828_frag_1,ML00005828,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:08.972797
28325,validation_extract,ML00005828_frag_2,ML00005828,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.973011
28326,validation_extract,ML00005828_frag_3,ML00005828,,9,[9*]=NOCCCCc1cnc2ccccc2c1,*=NOCCCCc1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:08.973435
28327,validation_extract,ML00005828_frag_4,ML00005828,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.973650
28328,validation_extract,ML00005828_frag_5,ML00005828,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:08.973877
28329,validation_extract,ML00005828_frag_6,ML00005828,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:08.974247
28330,validation_extract,ML00005828_frag_7,ML00005828,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:08.974454
28331,validation_extract,ML00005828_frag_8,ML00005828,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:08.974655
28332,validation_extract,ML00007511_frag_0,ML00007511,,6,[6*]=NOC(=O)C(C)(C)Oc1ccccc1,*=NOC(=O)C(C)(C)Oc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:09.024120
28333,validation_extract,ML00003394_frag_0,ML00003394,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.066673
28334,validation_extract,ML00003394_frag_1,ML00003394,,9,[9*]O[C@@H]1C[C@H](N(C)C)C[C@@H](C)O1,*O[C@@H]1C[C@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:09.067137
28335,validation_extract,ML00003394_frag_2,ML00003394,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.067376
28336,validation_extract,ML00003394_frag_3,ML00003394,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:09.067628
28337,validation_extract,ML00003394_frag_4,ML00003394,,13,[13*]O[C@H]1C[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@H]1C[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.068059
28338,validation_extract,ML00003394_frag_5,ML00003394,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.068294
28339,validation_extract,ML00003394_frag_6,ML00003394,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:09.068529
28340,validation_extract,ML00002668_frag_0,ML00002668,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.122280
28341,validation_extract,ML00002668_frag_1,ML00002668,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.122580
28342,validation_extract,ML00002668_frag_2,ML00002668,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.122811
28343,validation_extract,ML00002668_frag_3,ML00002668,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:09.123057
28344,validation_extract,ML00002668_frag_4,ML00002668,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.123949
28345,validation_extract,ML00002668_frag_5,ML00002668,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.124242
28346,validation_extract,ML00002668_frag_6,ML00002668,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:09.124629
28347,validation_extract,ML00003149_frag_0,ML00003149,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.180362
28348,validation_extract,ML00003149_frag_1,ML00003149,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:09.180636
28349,validation_extract,ML00003149_frag_2,ML00003149,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.180863
28350,validation_extract,ML00003149_frag_3,ML00003149,,9,[9*]=NOCCCOc1ccc2ncccc2c1,*=NOCCCOc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:09.181319
28351,validation_extract,ML00003149_frag_4,ML00003149,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.181538
28352,validation_extract,ML00003149_frag_5,ML00003149,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:09.181771
28353,validation_extract,ML00003149_frag_6,ML00003149,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.182148
28354,validation_extract,ML00003149_frag_7,ML00003149,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.182364
28355,validation_extract,ML00003149_frag_8,ML00003149,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.182705
28356,validation_extract,ML00000831_frag_0,ML00000831,CHEMBL554607,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:09.284967
28357,validation_extract,ML00000831_frag_1,ML00000831,CHEMBL554607,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.285252
28358,validation_extract,ML00000831_frag_2,ML00000831,CHEMBL554607,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.285440
28359,validation_extract,ML00000831_frag_3,ML00000831,CHEMBL554607,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.285641
28360,validation_extract,ML00000831_frag_4,ML00000831,CHEMBL554607,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.285823
28361,validation_extract,ML00000831_frag_5,ML00000831,CHEMBL554607,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.286007
28362,validation_extract,ML00000831_frag_6,ML00000831,CHEMBL554607,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.286186
28363,validation_extract,ML00000831_frag_7,ML00000831,CHEMBL554607,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.286367
28364,validation_extract,ML00002173_frag_0,ML00002173,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)Oc2ccccc2)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:09.333008
28365,validation_extract,ML00002173_frag_1,ML00002173,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.333262
28366,validation_extract,ML00002173_frag_2,ML00002173,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.333465
28367,validation_extract,ML00002173_frag_3,ML00002173,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.333668
28368,validation_extract,ML00002173_frag_4,ML00002173,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.333868
28369,validation_extract,ML00002173_frag_5,ML00002173,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.334063
28370,validation_extract,ML00002173_frag_6,ML00002173,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.334257
28371,validation_extract,ML00002173_frag_7,ML00002173,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.334458
28372,validation_extract,ML00005653_frag_0,ML00005653,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.386757
28373,validation_extract,ML00005653_frag_1,ML00005653,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:09.387028
28374,validation_extract,ML00005653_frag_2,ML00005653,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.387273
28375,validation_extract,ML00005653_frag_3,ML00005653,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.387505
28376,validation_extract,ML00005653_frag_4,ML00005653,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.387896
28377,validation_extract,ML00005653_frag_5,ML00005653,,12,[12*]CCNCCc1ccccc1,*CCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:09.388276
28378,validation_extract,ML00005653_frag_6,ML00005653,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.388963
28379,validation_extract,ML00005653_frag_7,ML00005653,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.389210
28380,validation_extract,ML00005653_frag_8,ML00005653,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.389443
28381,validation_extract,ML00008957_frag_0,ML00008957,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.455106
28382,validation_extract,ML00008957_frag_1,ML00008957,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.455352
28383,validation_extract,ML00008957_frag_2,ML00008957,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.455704
28384,validation_extract,ML00008957_frag_3,ML00008957,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.455934
28385,validation_extract,ML00008957_frag_4,ML00008957,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.456132
28386,validation_extract,ML00008957_frag_5,ML00008957,,12,[12*]CCN1CCOCC1,*CCN1CCOCC1,True,1,True,SINGLE,2026-03-19 06:58:09.456423
28387,validation_extract,ML00008957_frag_6,ML00008957,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.456887
28388,validation_extract,ML00008957_frag_7,ML00008957,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.457146
28389,validation_extract,ML00008957_frag_8,ML00008957,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.457399
28390,validation_extract,ML00005544_frag_0,ML00005544,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.524031
28391,validation_extract,ML00005544_frag_1,ML00005544,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:09.524468
28392,validation_extract,ML00005544_frag_2,ML00005544,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.524702
28393,validation_extract,ML00005544_frag_3,ML00005544,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.524920
28394,validation_extract,ML00005544_frag_4,ML00005544,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.525133
28395,validation_extract,ML00005544_frag_5,ML00005544,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:09.525462
28396,validation_extract,ML00005544_frag_6,ML00005544,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.526033
28397,validation_extract,ML00005544_frag_7,ML00005544,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.526304
28398,validation_extract,ML00005544_frag_8,ML00005544,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.526521
28399,validation_extract,ML00010791_frag_0,ML00010791,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.588901
28400,validation_extract,ML00010791_frag_1,ML00010791,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.589106
28401,validation_extract,ML00010791_frag_2,ML00010791,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.589293
28402,validation_extract,ML00010791_frag_3,ML00010791,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.589476
28403,validation_extract,ML00010791_frag_4,ML00010791,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.589648
28404,validation_extract,ML00010791_frag_5,ML00010791,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.589819
28405,validation_extract,ML00010791_frag_6,ML00010791,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.590150
28406,validation_extract,ML00010791_frag_7,ML00010791,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.590327
28407,validation_extract,ML00010791_frag_8,ML00010791,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.590495
28408,validation_extract,ML00002310_frag_0,ML00002310,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.641202
28409,validation_extract,ML00002310_frag_1,ML00002310,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.641439
28410,validation_extract,ML00002310_frag_2,ML00002310,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.641659
28411,validation_extract,ML00002310_frag_3,ML00002310,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:09.641907
28412,validation_extract,ML00002310_frag_4,ML00002310,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.642487
28413,validation_extract,ML00002310_frag_5,ML00002310,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.642722
28414,validation_extract,ML00002310_frag_6,ML00002310,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:09.642974
28415,validation_extract,ML00005533_frag_0,ML00005533,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.688052
28416,validation_extract,ML00005533_frag_1,ML00005533,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:09.688472
28417,validation_extract,ML00005533_frag_2,ML00005533,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.688704
28418,validation_extract,ML00005533_frag_3,ML00005533,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.688924
28419,validation_extract,ML00005533_frag_4,ML00005533,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.689137
28420,validation_extract,ML00005533_frag_5,ML00005533,,12,[12*]CCN(C)CCCN(C)C,*CCN(C)CCCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:09.689435
28421,validation_extract,ML00005533_frag_6,ML00005533,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.689818
28422,validation_extract,ML00005533_frag_7,ML00005533,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.690041
28423,validation_extract,ML00005533_frag_8,ML00005533,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.690256
28424,validation_extract,ML00001027_frag_0,ML00001027,CHEMBL3092472,3,[3*]C(C)O,*C(C)O,True,1,True,SINGLE,2026-03-19 06:58:09.740903
28425,validation_extract,ML00001027_frag_1,ML00001027,CHEMBL3092472,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.741110
28426,validation_extract,ML00001027_frag_2,ML00001027,CHEMBL3092472,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.741294
28427,validation_extract,ML00001027_frag_3,ML00001027,CHEMBL3092472,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.741511
28428,validation_extract,ML00001027_frag_4,ML00001027,CHEMBL3092472,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.741712
28429,validation_extract,ML00002038_frag_0,ML00002038,CHEMBL2425896,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:09.778301
28430,validation_extract,ML00002038_frag_1,ML00002038,CHEMBL2425896,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.778490
28431,validation_extract,ML00002038_frag_2,ML00002038,CHEMBL2425896,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.778661
28432,validation_extract,ML00002038_frag_3,ML00002038,CHEMBL2425896,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.778823
28433,validation_extract,ML00002038_frag_4,ML00002038,CHEMBL2425896,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.778984
28434,validation_extract,ML00002038_frag_5,ML00002038,CHEMBL2425896,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.779144
28435,validation_extract,ML00002038_frag_6,ML00002038,CHEMBL2425896,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.779304
28436,validation_extract,ML00002038_frag_7,ML00002038,CHEMBL2425896,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.779460
28437,validation_extract,ML00002038_frag_8,ML00002038,CHEMBL2425896,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.779616
28438,validation_extract,ML00002038_frag_9,ML00002038,CHEMBL2425896,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.779770
28439,validation_extract,ML00002925_frag_0,ML00002925,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.832599
28440,validation_extract,ML00002925_frag_1,ML00002925,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:09.832977
28441,validation_extract,ML00002925_frag_2,ML00002925,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.833207
28442,validation_extract,ML00002925_frag_3,ML00002925,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:09.833462
28443,validation_extract,ML00002925_frag_4,ML00002925,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.833942
28444,validation_extract,ML00002925_frag_5,ML00002925,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.834156
28445,validation_extract,ML00002925_frag_6,ML00002925,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.834366
28446,validation_extract,ML00009974_frag_0,ML00009974,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.878916
28447,validation_extract,ML00009974_frag_1,ML00009974,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:09.879123
28448,validation_extract,ML00009974_frag_2,ML00009974,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.879312
28449,validation_extract,ML00009974_frag_3,ML00009974,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.879489
28450,validation_extract,ML00009974_frag_4,ML00009974,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.879665
28451,validation_extract,ML00009974_frag_5,ML00009974,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.880002
28452,validation_extract,ML00009974_frag_6,ML00009974,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.880173
28453,validation_extract,ML00009536_frag_0,ML00009536,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.924900
28454,validation_extract,ML00009536_frag_1,ML00009536,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.925147
28455,validation_extract,ML00009536_frag_2,ML00009536,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.925391
28456,validation_extract,ML00009536_frag_3,ML00009536,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.925629
28457,validation_extract,ML00009536_frag_4,ML00009536,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.925840
28458,validation_extract,ML00009536_frag_5,ML00009536,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:09.926096
28459,validation_extract,ML00009536_frag_6,ML00009536,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:09.926577
28460,validation_extract,ML00009536_frag_7,ML00009536,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.926786
28461,validation_extract,ML00009536_frag_8,ML00009536,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.926984
28462,validation_extract,ML00006959_frag_0,ML00006959,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.976464
28463,validation_extract,ML00006959_frag_1,ML00006959,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:09.976631
28464,validation_extract,ML00006959_frag_2,ML00006959,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:09.976777
28465,validation_extract,ML00006959_frag_3,ML00006959,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:09.976942
28466,validation_extract,ML00006959_frag_4,ML00006959,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.977097
28467,validation_extract,ML00006959_frag_5,ML00006959,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:09.977263
28468,validation_extract,ML00006959_frag_6,ML00006959,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:09.977410
28469,validation_extract,ML00004396_frag_0,ML00004396,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.028339
28470,validation_extract,ML00004396_frag_1,ML00004396,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.028618
28471,validation_extract,ML00004396_frag_2,ML00004396,,6,[6*]N(C)CCCn1cnc(-c2cccnc2)c1,*N(C)CCCn1cnc(-c2cccnc2)c1,True,1,True,SINGLE,2026-03-19 06:58:10.029083
28472,validation_extract,ML00004396_frag_3,ML00004396,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:10.029387
28473,validation_extract,ML00004396_frag_4,ML00004396,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.029651
28474,validation_extract,ML00004396_frag_5,ML00004396,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:10.029934
28475,validation_extract,ML00004396_frag_6,ML00004396,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.030515
28476,validation_extract,ML00004396_frag_7,ML00004396,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.030794
28477,validation_extract,ML00004396_frag_8,ML00004396,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:10.031102
28478,validation_extract,ML00006384_frag_0,ML00006384,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.084118
28479,validation_extract,ML00006384_frag_1,ML00006384,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:10.084511
28480,validation_extract,ML00006384_frag_2,ML00006384,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.084753
28481,validation_extract,ML00006384_frag_3,ML00006384,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.085001
28482,validation_extract,ML00006384_frag_4,ML00006384,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.085228
28483,validation_extract,ML00006384_frag_5,ML00006384,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:10.085467
28484,validation_extract,ML00006384_frag_6,ML00006384,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.085969
28485,validation_extract,ML00006384_frag_7,ML00006384,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.086218
28486,validation_extract,ML00006384_frag_8,ML00006384,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.086435
28487,validation_extract,ML00009596_frag_0,ML00009596,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.161698
28488,validation_extract,ML00009596_frag_1,ML00009596,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.161946
28489,validation_extract,ML00009596_frag_2,ML00009596,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.162164
28490,validation_extract,ML00009596_frag_3,ML00009596,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:10.162398
28491,validation_extract,ML00009596_frag_4,ML00009596,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.162921
28492,validation_extract,ML00009596_frag_5,ML00009596,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.163158
28493,validation_extract,ML00009596_frag_6,ML00009596,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:10.163406
28494,validation_extract,ML00003526_frag_0,ML00003526,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.209209
28495,validation_extract,ML00003526_frag_1,ML00003526,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:10.209465
28496,validation_extract,ML00003526_frag_2,ML00003526,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.209658
28497,validation_extract,ML00003526_frag_3,ML00003526,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:10.209886
28498,validation_extract,ML00003526_frag_4,ML00003526,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.210429
28499,validation_extract,ML00003526_frag_5,ML00003526,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.210658
28500,validation_extract,ML00008970_frag_0,ML00008970,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.260071
28501,validation_extract,ML00008970_frag_1,ML00008970,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.260283
28502,validation_extract,ML00008970_frag_2,ML00008970,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.260470
28503,validation_extract,ML00008970_frag_3,ML00008970,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:10.260692
28504,validation_extract,ML00008970_frag_4,ML00008970,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.261206
28505,validation_extract,ML00008970_frag_5,ML00008970,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.261423
28506,validation_extract,ML00008970_frag_6,ML00008970,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.261617
28507,validation_extract,ML00003397_frag_0,ML00003397,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.320598
28508,validation_extract,ML00003397_frag_1,ML00003397,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:10.321025
28509,validation_extract,ML00003397_frag_2,ML00003397,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.321251
28510,validation_extract,ML00003397_frag_3,ML00003397,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.321474
28511,validation_extract,ML00003397_frag_4,ML00003397,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.321682
28512,validation_extract,ML00003397_frag_5,ML00003397,,12,[12*]CCBr,*CCBr,True,1,True,SINGLE,2026-03-19 06:58:10.321919
28513,validation_extract,ML00003397_frag_6,ML00003397,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.322302
28514,validation_extract,ML00003397_frag_7,ML00003397,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.322521
28515,validation_extract,ML00003397_frag_8,ML00003397,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.322731
28516,validation_extract,ML00010565_frag_0,ML00010565,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.411520
28517,validation_extract,ML00010565_frag_1,ML00010565,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:10.411731
28518,validation_extract,ML00010565_frag_2,ML00010565,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.411925
28519,validation_extract,ML00010565_frag_3,ML00010565,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.412113
28520,validation_extract,ML00010565_frag_4,ML00010565,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.412289
28521,validation_extract,ML00010565_frag_5,ML00010565,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:10.412496
28522,validation_extract,ML00010565_frag_6,ML00010565,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.412981
28523,validation_extract,ML00010565_frag_7,ML00010565,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.413203
28524,validation_extract,ML00010565_frag_8,ML00010565,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.413399
28525,validation_extract,ML00000171_frag_0,ML00000171,CHEMBL194251,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:10.475277
28526,validation_extract,ML00000171_frag_1,ML00000171,CHEMBL194251,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.475525
28527,validation_extract,ML00000171_frag_2,ML00000171,CHEMBL194251,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.475727
28528,validation_extract,ML00000171_frag_3,ML00000171,CHEMBL194251,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.475909
28529,validation_extract,ML00000171_frag_4,ML00000171,CHEMBL194251,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.476079
28530,validation_extract,ML00000171_frag_5,ML00000171,CHEMBL194251,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.476251
28531,validation_extract,ML00000171_frag_6,ML00000171,CHEMBL194251,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.476440
28532,validation_extract,ML00000171_frag_7,ML00000171,CHEMBL194251,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.476680
28533,validation_extract,ML00009917_frag_0,ML00009917,,3,[3*][C@H](C)[C@H](O)[C@@H](C)NC(C)=O,*[C@H](C)[C@H](O)[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:10.526777
28534,validation_extract,ML00009917_frag_1,ML00009917,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.527013
28535,validation_extract,ML00009917_frag_2,ML00009917,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.527206
28536,validation_extract,ML00009917_frag_3,ML00009917,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.527425
28537,validation_extract,ML00009917_frag_4,ML00009917,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.527638
28538,validation_extract,ML00004892_frag_0,ML00004892,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.582307
28539,validation_extract,ML00004892_frag_1,ML00004892,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:10.582780
28540,validation_extract,ML00004892_frag_2,ML00004892,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.583032
28541,validation_extract,ML00004892_frag_3,ML00004892,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.583261
28542,validation_extract,ML00004892_frag_4,ML00004892,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.583489
28543,validation_extract,ML00004892_frag_5,ML00004892,,12,[12*]CCOc1ccc(CN2CCCCCC2)cc1,*CCOc1ccc(CN2CCCCCC2)cc1,True,1,True,SINGLE,2026-03-19 06:58:10.583951
28544,validation_extract,ML00004892_frag_6,ML00004892,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.584379
28545,validation_extract,ML00004892_frag_7,ML00004892,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.584642
28546,validation_extract,ML00004892_frag_8,ML00004892,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.584882
28547,validation_extract,ML00010558_frag_0,ML00010558,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.646973
28548,validation_extract,ML00010558_frag_1,ML00010558,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.647234
28549,validation_extract,ML00010558_frag_2,ML00010558,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.647465
28550,validation_extract,ML00010558_frag_3,ML00010558,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.647656
28551,validation_extract,ML00010558_frag_4,ML00010558,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.648010
28552,validation_extract,ML00010558_frag_5,ML00010558,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.648215
28553,validation_extract,ML00010558_frag_6,ML00010558,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:10.648452
28554,validation_extract,ML00010280_frag_0,ML00010280,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:10.692005
28555,validation_extract,ML00010280_frag_1,ML00010280,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.692228
28556,validation_extract,ML00010280_frag_2,ML00010280,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.692406
28557,validation_extract,ML00010280_frag_3,ML00010280,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.692577
28558,validation_extract,ML00010280_frag_4,ML00010280,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.692743
28559,validation_extract,ML00010280_frag_5,ML00010280,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.692908
28560,validation_extract,ML00010280_frag_6,ML00010280,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.693069
28561,validation_extract,ML00010280_frag_7,ML00010280,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.693245
28562,validation_extract,ML00009050_frag_0,ML00009050,,3,[3*][C@@H](C)C(=O)[C@H](C)C1=CC(=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)C(=O)[C@H](C)C1=CC(=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:10.738630
28563,validation_extract,ML00009050_frag_1,ML00009050,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.738846
28564,validation_extract,ML00009050_frag_2,ML00009050,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.739037
28565,validation_extract,ML00009050_frag_3,ML00009050,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.739216
28566,validation_extract,ML00009050_frag_4,ML00009050,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.739394
28567,validation_extract,ML00009050_frag_5,ML00009050,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.739566
28568,validation_extract,ML00009050_frag_6,ML00009050,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.739737
28569,validation_extract,ML00009050_frag_7,ML00009050,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.739921
28570,validation_extract,ML00003777_frag_0,ML00003777,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.797214
28571,validation_extract,ML00003777_frag_1,ML00003777,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:10.797600
28572,validation_extract,ML00003777_frag_2,ML00003777,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.797813
28573,validation_extract,ML00003777_frag_3,ML00003777,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.798017
28574,validation_extract,ML00003777_frag_4,ML00003777,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.798210
28575,validation_extract,ML00003777_frag_5,ML00003777,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:10.798428
28576,validation_extract,ML00003777_frag_6,ML00003777,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.798780
28577,validation_extract,ML00003777_frag_7,ML00003777,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.798982
28578,validation_extract,ML00003777_frag_8,ML00003777,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.799175
28579,validation_extract,ML00009173_frag_0,ML00009173,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.854834
28580,validation_extract,ML00009173_frag_1,ML00009173,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:10.855221
28581,validation_extract,ML00009173_frag_2,ML00009173,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.855436
28582,validation_extract,ML00009173_frag_3,ML00009173,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.855630
28583,validation_extract,ML00009173_frag_4,ML00009173,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.855958
28584,validation_extract,ML00009173_frag_5,ML00009173,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.856150
28585,validation_extract,ML00010557_frag_0,ML00010557,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:10.897200
28586,validation_extract,ML00010557_frag_1,ML00010557,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:10.897409
28587,validation_extract,ML00010557_frag_2,ML00010557,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.897594
28588,validation_extract,ML00010557_frag_3,ML00010557,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:10.897775
28589,validation_extract,ML00010557_frag_4,ML00010557,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.897948
28590,validation_extract,ML00010557_frag_5,ML00010557,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:10.898143
28591,validation_extract,ML00010557_frag_6,ML00010557,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:10.898486
28592,validation_extract,ML00010557_frag_7,ML00010557,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.898665
28593,validation_extract,ML00010557_frag_8,ML00010557,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.898839
28594,validation_extract,ML00004239_frag_0,ML00004239,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(OC)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(OC)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:10.965122
28595,validation_extract,ML00004239_frag_1,ML00004239,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.965363
28596,validation_extract,ML00004239_frag_2,ML00004239,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.965577
28597,validation_extract,ML00004239_frag_3,ML00004239,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.965775
28598,validation_extract,ML00004239_frag_4,ML00004239,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:10.965967
28599,validation_extract,ML00004239_frag_5,ML00004239,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.966156
28600,validation_extract,ML00004239_frag_6,ML00004239,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:10.966351
28601,validation_extract,ML00004239_frag_7,ML00004239,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:10.966556
28602,validation_extract,ML00002918_frag_0,ML00002918,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.020402
28603,validation_extract,ML00002918_frag_1,ML00002918,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:11.020796
28604,validation_extract,ML00002918_frag_2,ML00002918,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.021025
28605,validation_extract,ML00002918_frag_3,ML00002918,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.021274
28606,validation_extract,ML00002918_frag_4,ML00002918,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.021771
28607,validation_extract,ML00002918_frag_5,ML00002918,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.022012
28608,validation_extract,ML00002918_frag_6,ML00002918,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.022224
28609,validation_extract,ML00004819_frag_0,ML00004819,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.067683
28610,validation_extract,ML00004819_frag_1,ML00004819,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:11.068040
28611,validation_extract,ML00004819_frag_2,ML00004819,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.068303
28612,validation_extract,ML00004819_frag_3,ML00004819,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.068571
28613,validation_extract,ML00004819_frag_4,ML00004819,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.069137
28614,validation_extract,ML00004819_frag_5,ML00004819,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.069399
28615,validation_extract,ML00004819_frag_6,ML00004819,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:11.069681
28616,validation_extract,ML00010902_frag_0,ML00010902,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(O)C/C=C/C,*[C@@H](C)[C@@H](O)[C@H](C)C(O)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:11.125040
28617,validation_extract,ML00010902_frag_1,ML00010902,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.125243
28618,validation_extract,ML00010902_frag_2,ML00010902,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.125423
28619,validation_extract,ML00010902_frag_3,ML00010902,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.125590
28620,validation_extract,ML00010902_frag_4,ML00010902,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.125754
28621,validation_extract,ML00010902_frag_5,ML00010902,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.125916
28622,validation_extract,ML00010902_frag_6,ML00010902,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.126080
28623,validation_extract,ML00010902_frag_7,ML00010902,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.126256
28624,validation_extract,ML00007361_frag_0,ML00007361,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:11.171120
28625,validation_extract,ML00007361_frag_1,ML00007361,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:11.171324
28626,validation_extract,ML00007361_frag_2,ML00007361,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.171509
28627,validation_extract,ML00007361_frag_3,ML00007361,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.171722
28628,validation_extract,ML00007361_frag_4,ML00007361,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.171923
28629,validation_extract,ML00002327_frag_0,ML00002327,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.214924
28630,validation_extract,ML00002327_frag_1,ML00002327,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.215150
28631,validation_extract,ML00002327_frag_2,ML00002327,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.215359
28632,validation_extract,ML00002327_frag_3,ML00002327,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.215591
28633,validation_extract,ML00002327_frag_4,ML00002327,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:11.216076
28634,validation_extract,ML00002327_frag_5,ML00002327,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.216299
28635,validation_extract,ML00002327_frag_6,ML00002327,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:11.216534
28636,validation_extract,ML00006596_frag_0,ML00006596,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.269726
28637,validation_extract,ML00006596_frag_1,ML00006596,,6,[6*]NS(=O)(=O)Cc1ccccc1,*NS(=O)(=O)Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:11.270039
28638,validation_extract,ML00010943_frag_0,ML00010943,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:11.302718
28639,validation_extract,ML00010943_frag_1,ML00010943,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.302914
28640,validation_extract,ML00010943_frag_2,ML00010943,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.303099
28641,validation_extract,ML00010943_frag_3,ML00010943,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.303279
28642,validation_extract,ML00010943_frag_4,ML00010943,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.303451
28643,validation_extract,ML00010943_frag_5,ML00010943,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.303651
28644,validation_extract,ML00010943_frag_6,ML00010943,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:11.303960
28645,validation_extract,ML00010943_frag_7,ML00010943,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.304141
28646,validation_extract,ML00010943_frag_8,ML00010943,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.304311
28647,validation_extract,ML00004464_frag_0,ML00004464,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:11.356894
28648,validation_extract,ML00004464_frag_1,ML00004464,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:11.357468
28649,validation_extract,ML00004464_frag_2,ML00004464,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.357773
28650,validation_extract,ML00004464_frag_3,ML00004464,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.358047
28651,validation_extract,ML00004464_frag_4,ML00004464,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.358287
28652,validation_extract,ML00004464_frag_5,ML00004464,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:11.358750
28653,validation_extract,ML00004464_frag_6,ML00004464,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.359375
28654,validation_extract,ML00004464_frag_7,ML00004464,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.359664
28655,validation_extract,ML00004464_frag_8,ML00004464,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.359926
28656,validation_extract,ML00009258_frag_0,ML00009258,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:11.413181
28657,validation_extract,ML00009258_frag_1,ML00009258,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.413416
28658,validation_extract,ML00009258_frag_2,ML00009258,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.413615
28659,validation_extract,ML00009258_frag_3,ML00009258,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.413839
28660,validation_extract,ML00004895_frag_0,ML00004895,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:11.450659
28661,validation_extract,ML00004895_frag_1,ML00004895,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:11.451098
28662,validation_extract,ML00004895_frag_2,ML00004895,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.451354
28663,validation_extract,ML00004895_frag_3,ML00004895,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.451598
28664,validation_extract,ML00004895_frag_4,ML00004895,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.451840
28665,validation_extract,ML00004895_frag_5,ML00004895,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:11.452194
28666,validation_extract,ML00004895_frag_6,ML00004895,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.452718
28667,validation_extract,ML00004895_frag_7,ML00004895,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.452971
28668,validation_extract,ML00004895_frag_8,ML00004895,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.453208
28669,validation_extract,ML00009270_frag_0,ML00009270,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.526676
28670,validation_extract,ML00009270_frag_1,ML00009270,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:11.527073
28671,validation_extract,ML00009270_frag_2,ML00009270,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.527295
28672,validation_extract,ML00009270_frag_3,ML00009270,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.527492
28673,validation_extract,ML00009270_frag_4,ML00009270,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.527673
28674,validation_extract,ML00009270_frag_5,ML00009270,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.528001
28675,validation_extract,ML00009270_frag_6,ML00009270,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.528189
28676,validation_extract,ML00001665_frag_0,ML00001665,CHEMBL3251863,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.573440
28677,validation_extract,ML00001665_frag_1,ML00001665,CHEMBL3251863,9,[9*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:58:11.573746
28678,validation_extract,ML00001665_frag_2,ML00001665,CHEMBL3251863,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.573976
28679,validation_extract,ML00001665_frag_3,ML00001665,CHEMBL3251863,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.574222
28680,validation_extract,ML00001665_frag_4,ML00001665,CHEMBL3251863,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.574803
28681,validation_extract,ML00001665_frag_5,ML00001665,CHEMBL3251863,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.575040
28682,validation_extract,ML00001665_frag_6,ML00001665,CHEMBL3251863,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:11.575295
28683,validation_extract,ML00005541_frag_0,ML00005541,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:11.623083
28684,validation_extract,ML00005541_frag_1,ML00005541,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:11.623641
28685,validation_extract,ML00005541_frag_2,ML00005541,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.624004
28686,validation_extract,ML00005541_frag_3,ML00005541,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.624306
28687,validation_extract,ML00005541_frag_4,ML00005541,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.624518
28688,validation_extract,ML00005541_frag_5,ML00005541,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.624783
28689,validation_extract,ML00005541_frag_6,ML00005541,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.625293
28690,validation_extract,ML00005541_frag_7,ML00005541,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.625533
28691,validation_extract,ML00005541_frag_8,ML00005541,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.625757
28692,validation_extract,ML00001598_frag_0,ML00001598,CHEMBL1483648,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.684791
28693,validation_extract,ML00001598_frag_1,ML00001598,CHEMBL1483648,9,[9*]OC1CCC(N(C)C)C(C)O1,*OC1CCC(N(C)C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:58:11.685185
28694,validation_extract,ML00001598_frag_2,ML00001598,CHEMBL1483648,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.685435
28695,validation_extract,ML00001598_frag_3,ML00001598,CHEMBL1483648,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:11.685816
28696,validation_extract,ML00001598_frag_4,ML00001598,CHEMBL1483648,13,[13*]O[C@H]1OC(C)[C@H](O[C@@H]2C[C@@](C)(O)C(O)C(C)O2)C(N(C)C)C1O,*O[C@H]1OC(C)[C@H](O[C@@H]2C[C@@](C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:11.686348
28697,validation_extract,ML00001598_frag_5,ML00001598,CHEMBL1483648,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.686689
28698,validation_extract,ML00001598_frag_6,ML00001598,CHEMBL1483648,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.686922
28699,validation_extract,ML00008984_frag_0,ML00008984,,3,[3*]C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:11.738137
28700,validation_extract,ML00008984_frag_1,ML00008984,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.738429
28701,validation_extract,ML00008984_frag_2,ML00008984,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.738806
28702,validation_extract,ML00008984_frag_3,ML00008984,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.739026
28703,validation_extract,ML00008984_frag_4,ML00008984,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.739219
28704,validation_extract,ML00008984_frag_5,ML00008984,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.739418
28705,validation_extract,ML00008984_frag_6,ML00008984,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.739852
28706,validation_extract,ML00008984_frag_7,ML00008984,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:11.740089
28707,validation_extract,ML00007660_frag_0,ML00007660,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:11.793825
28708,validation_extract,ML00007660_frag_1,ML00007660,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.794028
28709,validation_extract,ML00007660_frag_2,ML00007660,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.794204
28710,validation_extract,ML00007660_frag_3,ML00007660,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.794368
28711,validation_extract,ML00007660_frag_4,ML00007660,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.794534
28712,validation_extract,ML00007660_frag_5,ML00007660,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.794693
28713,validation_extract,ML00007660_frag_6,ML00007660,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.794849
28714,validation_extract,ML00007660_frag_7,ML00007660,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.795006
28715,validation_extract,ML00009637_frag_0,ML00009637,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:11.845205
28716,validation_extract,ML00009637_frag_1,ML00009637,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.845440
28717,validation_extract,ML00009637_frag_2,ML00009637,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.845658
28718,validation_extract,ML00009637_frag_3,ML00009637,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.845872
28719,validation_extract,ML00009637_frag_4,ML00009637,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.846072
28720,validation_extract,ML00009637_frag_5,ML00009637,,12,[12*]C=CO,*C=CO,True,1,True,SINGLE,2026-03-19 06:58:11.846318
28721,validation_extract,ML00009637_frag_6,ML00009637,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:11.846815
28722,validation_extract,ML00009637_frag_7,ML00009637,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.847033
28723,validation_extract,ML00009637_frag_8,ML00009637,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.847240
28724,validation_extract,ML00000924_frag_0,ML00000924,CHEMBL3326015,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:11.899499
28725,validation_extract,ML00000924_frag_1,ML00000924,CHEMBL3326015,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.899796
28726,validation_extract,ML00000924_frag_2,ML00000924,CHEMBL3326015,11,[11*]OC(=O)CCCSSCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,*OC(=O)CCCSSCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,True,1,True,SINGLE,2026-03-19 06:58:11.900462
28727,validation_extract,ML00000924_frag_3,ML00000924,CHEMBL3326015,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.900721
28728,validation_extract,ML00000924_frag_4,ML00000924,CHEMBL3326015,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.900974
28729,validation_extract,ML00000924_frag_5,ML00000924,CHEMBL3326015,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.901217
28730,validation_extract,ML00000924_frag_6,ML00000924,CHEMBL3326015,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.901455
28731,validation_extract,ML00000924_frag_7,ML00000924,CHEMBL3326015,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.901693
28732,validation_extract,ML00000992_frag_0,ML00000992,CHEMBL582086,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:11.957888
28733,validation_extract,ML00000992_frag_1,ML00000992,CHEMBL582086,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.958123
28734,validation_extract,ML00000992_frag_2,ML00000992,CHEMBL582086,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.958313
28735,validation_extract,ML00000992_frag_3,ML00000992,CHEMBL582086,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.958494
28736,validation_extract,ML00000992_frag_4,ML00000992,CHEMBL582086,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:11.958668
28737,validation_extract,ML00000992_frag_5,ML00000992,CHEMBL582086,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.958834
28738,validation_extract,ML00000992_frag_6,ML00000992,CHEMBL582086,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:11.958998
28739,validation_extract,ML00000992_frag_7,ML00000992,CHEMBL582086,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:11.959164
28740,validation_extract,ML00003432_frag_0,ML00003432,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.011847
28741,validation_extract,ML00003432_frag_1,ML00003432,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:12.012289
28742,validation_extract,ML00003432_frag_2,ML00003432,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.012697
28743,validation_extract,ML00003432_frag_3,ML00003432,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.012973
28744,validation_extract,ML00003432_frag_4,ML00003432,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.013201
28745,validation_extract,ML00003432_frag_5,ML00003432,,12,[12*]CCN,*CCN,True,1,True,SINGLE,2026-03-19 06:58:12.013446
28746,validation_extract,ML00003432_frag_6,ML00003432,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.013851
28747,validation_extract,ML00003432_frag_7,ML00003432,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.014126
28748,validation_extract,ML00003432_frag_8,ML00003432,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.014422
28749,validation_extract,ML00008976_frag_0,ML00008976,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@H](O)[C@@H](C)[C@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@H](O)[C@@H](C)[C@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:12.080558
28750,validation_extract,ML00008976_frag_1,ML00008976,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.080816
28751,validation_extract,ML00008976_frag_2,ML00008976,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.081038
28752,validation_extract,ML00008976_frag_3,ML00008976,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.081245
28753,validation_extract,ML00008976_frag_4,ML00008976,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.081435
28754,validation_extract,ML00008976_frag_5,ML00008976,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.081622
28755,validation_extract,ML00008976_frag_6,ML00008976,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.081801
28756,validation_extract,ML00008976_frag_7,ML00008976,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.081993
28757,validation_extract,ML00004660_frag_0,ML00004660,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.150743
28758,validation_extract,ML00004660_frag_1,ML00004660,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:12.151148
28759,validation_extract,ML00004660_frag_2,ML00004660,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.151425
28760,validation_extract,ML00004660_frag_3,ML00004660,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:12.151710
28761,validation_extract,ML00004660_frag_4,ML00004660,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.152303
28762,validation_extract,ML00004660_frag_5,ML00004660,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.152581
28763,validation_extract,ML00004660_frag_6,ML00004660,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:12.152885
28764,validation_extract,ML00002744_frag_0,ML00002744,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.220067
28765,validation_extract,ML00002744_frag_1,ML00002744,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.220329
28766,validation_extract,ML00002744_frag_2,ML00002744,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.220552
28767,validation_extract,ML00002744_frag_3,ML00002744,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:12.220799
28768,validation_extract,ML00002744_frag_4,ML00002744,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.221394
28769,validation_extract,ML00002744_frag_5,ML00002744,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.221632
28770,validation_extract,ML00002744_frag_6,ML00002744,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:12.221898
28771,validation_extract,ML00005506_frag_0,ML00005506,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.268238
28772,validation_extract,ML00005506_frag_1,ML00005506,,4,[4*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:12.268660
28773,validation_extract,ML00005506_frag_2,ML00005506,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.268910
28774,validation_extract,ML00005506_frag_3,ML00005506,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.269129
28775,validation_extract,ML00005506_frag_4,ML00005506,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.269349
28776,validation_extract,ML00005506_frag_5,ML00005506,,12,[12*]CCN1C[C@H](C)C[C@H](C)C1,*CCN1C[C@H](C)C[C@H](C)C1,True,1,True,SINGLE,2026-03-19 06:58:12.269695
28777,validation_extract,ML00005506_frag_6,ML00005506,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.270088
28778,validation_extract,ML00005506_frag_7,ML00005506,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.270308
28779,validation_extract,ML00005506_frag_8,ML00005506,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.270521
28780,validation_extract,ML00010942_frag_0,ML00010942,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.330600
28781,validation_extract,ML00010942_frag_1,ML00010942,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.330842
28782,validation_extract,ML00010942_frag_2,ML00010942,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.331063
28783,validation_extract,ML00010942_frag_3,ML00010942,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.331458
28784,validation_extract,ML00010942_frag_4,ML00010942,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.331782
28785,validation_extract,ML00010942_frag_5,ML00010942,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:12.332029
28786,validation_extract,ML00010942_frag_6,ML00010942,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.332366
28787,validation_extract,ML00010942_frag_7,ML00010942,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.332684
28788,validation_extract,ML00010942_frag_8,ML00010942,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.332870
28789,validation_extract,ML00006923_frag_0,ML00006923,,6,[6*]NS(=O)(=O)c1ccc(Cl)cc1,*NS(=O)(=O)c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:58:12.388901
28790,validation_extract,ML00006679_frag_0,ML00006679,,6,[6*]=NOCCCCCCC,*=NOCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:58:12.413800
28791,validation_extract,ML00009614_frag_0,ML00009614,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.456765
28792,validation_extract,ML00009614_frag_1,ML00009614,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.457082
28793,validation_extract,ML00009614_frag_2,ML00009614,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:12.457694
28794,validation_extract,ML00009614_frag_3,ML00009614,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.457964
28795,validation_extract,ML00009614_frag_4,ML00009614,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.458168
28796,validation_extract,ML00009614_frag_5,ML00009614,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.458376
28797,validation_extract,ML00009614_frag_6,ML00009614,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.458729
28798,validation_extract,ML00009614_frag_7,ML00009614,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.458930
28799,validation_extract,ML00002715_frag_0,ML00002715,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.507810
28800,validation_extract,ML00002715_frag_1,ML00002715,,4,[4*]CSc1ccccc1,*CSc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:12.508144
28801,validation_extract,ML00002715_frag_2,ML00002715,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.508369
28802,validation_extract,ML00002715_frag_3,ML00002715,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.508578
28803,validation_extract,ML00002715_frag_4,ML00002715,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:12.508861
28804,validation_extract,ML00002715_frag_5,ML00002715,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:12.509194
28805,validation_extract,ML00002715_frag_6,ML00002715,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.509404
28806,validation_extract,ML00002715_frag_7,ML00002715,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.509604
28807,validation_extract,ML00003776_frag_0,ML00003776,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.564781
28808,validation_extract,ML00003776_frag_1,ML00003776,,4,[4*]CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:12.565197
28809,validation_extract,ML00003776_frag_2,ML00003776,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.565414
28810,validation_extract,ML00003776_frag_3,ML00003776,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.565619
28811,validation_extract,ML00003776_frag_4,ML00003776,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.565817
28812,validation_extract,ML00003776_frag_5,ML00003776,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:12.566039
28813,validation_extract,ML00003776_frag_6,ML00003776,,13,[13*]O[C@H]1O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.566397
28814,validation_extract,ML00003776_frag_7,ML00003776,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.566599
28815,validation_extract,ML00003776_frag_8,ML00003776,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.566792
28816,validation_extract,ML00009577_frag_0,ML00009577,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.625487
28817,validation_extract,ML00009577_frag_1,ML00009577,,4,[4*]CI,*CI,True,1,True,SINGLE,2026-03-19 06:58:12.625707
28818,validation_extract,ML00009577_frag_2,ML00009577,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.625917
28819,validation_extract,ML00009577_frag_3,ML00009577,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.626112
28820,validation_extract,ML00009577_frag_4,ML00009577,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:12.626428
28821,validation_extract,ML00009577_frag_5,ML00009577,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:12.626774
28822,validation_extract,ML00009577_frag_6,ML00009577,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.626971
28823,validation_extract,ML00009577_frag_7,ML00009577,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.627159
28824,validation_extract,ML00007510_frag_0,ML00007510,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:12.672740
28825,validation_extract,ML00007510_frag_1,ML00007510,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.672930
28826,validation_extract,ML00007510_frag_2,ML00007510,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.673098
28827,validation_extract,ML00007510_frag_3,ML00007510,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.673258
28828,validation_extract,ML00007510_frag_4,ML00007510,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.673418
28829,validation_extract,ML00007510_frag_5,ML00007510,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.673575
28830,validation_extract,ML00007510_frag_6,ML00007510,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.673727
28831,validation_extract,ML00001660_frag_0,ML00001660,CHEMBL3251870,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.722834
28832,validation_extract,ML00001660_frag_1,ML00001660,CHEMBL3251870,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:12.723109
28833,validation_extract,ML00001660_frag_2,ML00001660,CHEMBL3251870,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.723337
28834,validation_extract,ML00001660_frag_3,ML00001660,CHEMBL3251870,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:12.723581
28835,validation_extract,ML00001660_frag_4,ML00001660,CHEMBL3251870,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:12.724166
28836,validation_extract,ML00001660_frag_5,ML00001660,CHEMBL3251870,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.724405
28837,validation_extract,ML00001660_frag_6,ML00001660,CHEMBL3251870,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:12.724654
28838,validation_extract,ML00006206_frag_0,ML00006206,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.772224
28839,validation_extract,ML00006206_frag_1,ML00006206,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:12.772706
28840,validation_extract,ML00006206_frag_2,ML00006206,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.772986
28841,validation_extract,ML00006206_frag_3,ML00006206,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:12.773237
28842,validation_extract,ML00006206_frag_4,ML00006206,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.773547
28843,validation_extract,ML00006206_frag_5,ML00006206,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:12.774048
28844,validation_extract,ML00006206_frag_6,ML00006206,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1OCCC,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1OCCC,True,1,True,SINGLE,2026-03-19 06:58:12.774530
28845,validation_extract,ML00006206_frag_7,ML00006206,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.774764
28846,validation_extract,ML00006206_frag_8,ML00006206,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.775017
28847,validation_extract,ML00009072_frag_0,ML00009072,,3,[3*]C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C,*C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:12.834134
28848,validation_extract,ML00009072_frag_1,ML00009072,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.834354
28849,validation_extract,ML00009072_frag_2,ML00009072,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.834542
28850,validation_extract,ML00009072_frag_3,ML00009072,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.834718
28851,validation_extract,ML00009072_frag_4,ML00009072,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.834888
28852,validation_extract,ML00009072_frag_5,ML00009072,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.835056
28853,validation_extract,ML00009072_frag_6,ML00009072,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.835223
28854,validation_extract,ML00009072_frag_7,ML00009072,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.835403
28855,validation_extract,ML00008455_frag_0,ML00008455,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.880424
28856,validation_extract,ML00010312_frag_0,ML00010312,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.909013
28857,validation_extract,ML00010312_frag_1,ML00010312,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.909211
28858,validation_extract,ML00010312_frag_2,ML00010312,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.909392
28859,validation_extract,ML00010312_frag_3,ML00010312,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:12.909577
28860,validation_extract,ML00010312_frag_4,ML00010312,,13,[13*]O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:12.909914
28861,validation_extract,ML00010312_frag_5,ML00010312,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.910104
28862,validation_extract,ML00010312_frag_6,ML00010312,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.910274
28863,validation_extract,ML00003763_frag_0,ML00003763,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@H](CC)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@H](CC)O1,True,1,True,SINGLE,2026-03-19 06:58:12.952748
28864,validation_extract,ML00003763_frag_1,ML00003763,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:12.952982
28865,validation_extract,ML00003763_frag_2,ML00003763,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.953190
28866,validation_extract,ML00003763_frag_3,ML00003763,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.953385
28867,validation_extract,ML00003763_frag_4,ML00003763,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:12.953575
28868,validation_extract,ML00003763_frag_5,ML00003763,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.953761
28869,validation_extract,ML00003763_frag_6,ML00003763,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.953948
28870,validation_extract,ML00003763_frag_7,ML00003763,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:12.954134
28871,validation_extract,ML00004905_frag_0,ML00004905,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.002044
28872,validation_extract,ML00004905_frag_1,ML00004905,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:13.002499
28873,validation_extract,ML00004905_frag_2,ML00004905,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.002763
28874,validation_extract,ML00004905_frag_3,ML00004905,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.003020
28875,validation_extract,ML00004905_frag_4,ML00004905,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.003269
28876,validation_extract,ML00004905_frag_5,ML00004905,,12,[12*]CCOc1ccc([N+](=O)[O-])cc1,*CCOc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:58:13.003671
28877,validation_extract,ML00004905_frag_6,ML00004905,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.004214
28878,validation_extract,ML00004905_frag_7,ML00004905,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.004477
28879,validation_extract,ML00004905_frag_8,ML00004905,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.004723
28880,validation_extract,ML00002299_frag_0,ML00002299,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.063236
28881,validation_extract,ML00002299_frag_1,ML00002299,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.063469
28882,validation_extract,ML00002299_frag_2,ML00002299,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.063683
28883,validation_extract,ML00002299_frag_3,ML00002299,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.063922
28884,validation_extract,ML00002299_frag_4,ML00002299,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.064478
28885,validation_extract,ML00002299_frag_5,ML00002299,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.064711
28886,validation_extract,ML00002299_frag_6,ML00002299,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:13.064956
28887,validation_extract,ML00002920_frag_0,ML00002920,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.109099
28888,validation_extract,ML00002920_frag_1,ML00002920,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:13.109489
28889,validation_extract,ML00002920_frag_2,ML00002920,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.109718
28890,validation_extract,ML00002920_frag_3,ML00002920,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.109970
28891,validation_extract,ML00002920_frag_4,ML00002920,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.110487
28892,validation_extract,ML00002920_frag_5,ML00002920,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.110721
28893,validation_extract,ML00002920_frag_6,ML00002920,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.110951
28894,validation_extract,ML00002625_frag_0,ML00002625,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.155842
28895,validation_extract,ML00002625_frag_1,ML00002625,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.156072
28896,validation_extract,ML00002625_frag_2,ML00002625,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.156281
28897,validation_extract,ML00002625_frag_3,ML00002625,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.156512
28898,validation_extract,ML00002625_frag_4,ML00002625,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.157049
28899,validation_extract,ML00002625_frag_5,ML00002625,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.157277
28900,validation_extract,ML00002625_frag_6,ML00002625,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:13.157523
28901,validation_extract,ML00003253_frag_0,ML00003253,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.202154
28902,validation_extract,ML00003253_frag_1,ML00003253,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.202373
28903,validation_extract,ML00003253_frag_2,ML00003253,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.202575
28904,validation_extract,ML00003253_frag_3,ML00003253,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.202774
28905,validation_extract,ML00003253_frag_4,ML00003253,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.202966
28906,validation_extract,ML00003253_frag_5,ML00003253,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:13.203347
28907,validation_extract,ML00003253_frag_6,ML00003253,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.203713
28908,validation_extract,ML00003253_frag_7,ML00003253,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.203912
28909,validation_extract,ML00003253_frag_8,ML00003253,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.204103
28910,validation_extract,ML00006652_frag_0,ML00006652,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.253266
28911,validation_extract,ML00006652_frag_1,ML00006652,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:13.253481
28912,validation_extract,ML00006652_frag_2,ML00006652,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.253661
28913,validation_extract,ML00006652_frag_3,ML00006652,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.253841
28914,validation_extract,ML00006652_frag_4,ML00006652,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.254003
28915,validation_extract,ML00006652_frag_5,ML00006652,,12,[12*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:13.254207
28916,validation_extract,ML00006652_frag_6,ML00006652,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.254369
28917,validation_extract,ML00006652_frag_7,ML00006652,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.254536
28918,validation_extract,ML00006652_frag_8,ML00006652,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.254711
28919,validation_extract,ML00009851_frag_0,ML00009851,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:13.309869
28920,validation_extract,ML00009851_frag_1,ML00009851,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.310095
28921,validation_extract,ML00009851_frag_2,ML00009851,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.310302
28922,validation_extract,ML00009851_frag_3,ML00009851,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.310495
28923,validation_extract,ML00009851_frag_4,ML00009851,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.310684
28924,validation_extract,ML00009851_frag_5,ML00009851,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.310866
28925,validation_extract,ML00009851_frag_6,ML00009851,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.311047
28926,validation_extract,ML00009851_frag_7,ML00009851,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.311242
28927,validation_extract,ML00004662_frag_0,ML00004662,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.359465
28928,validation_extract,ML00004662_frag_1,ML00004662,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:13.359930
28929,validation_extract,ML00004662_frag_2,ML00004662,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.360181
28930,validation_extract,ML00004662_frag_3,ML00004662,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.360421
28931,validation_extract,ML00004662_frag_4,ML00004662,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.360648
28932,validation_extract,ML00004662_frag_5,ML00004662,,12,[12*]CCOc1ccc(Oc2ccccc2)cc1,*CCOc1ccc(Oc2ccccc2)cc1,True,1,True,SINGLE,2026-03-19 06:58:13.361072
28933,validation_extract,ML00004662_frag_6,ML00004662,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.361466
28934,validation_extract,ML00004662_frag_7,ML00004662,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.361702
28935,validation_extract,ML00004662_frag_8,ML00004662,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.361930
28936,validation_extract,ML00006533_frag_0,ML00006533,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.420496
28937,validation_extract,ML00006533_frag_1,ML00006533,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:13.420927
28938,validation_extract,ML00006533_frag_2,ML00006533,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.421176
28939,validation_extract,ML00006533_frag_3,ML00006533,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.421416
28940,validation_extract,ML00006533_frag_4,ML00006533,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.421645
28941,validation_extract,ML00006533_frag_5,ML00006533,,12,[12*]CCOc1ccc(OC(C)=O)cc1,*CCOc1ccc(OC(C)=O)cc1,True,1,True,SINGLE,2026-03-19 06:58:13.422033
28942,validation_extract,ML00006533_frag_6,ML00006533,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.422420
28943,validation_extract,ML00006533_frag_7,ML00006533,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.422654
28944,validation_extract,ML00006533_frag_8,ML00006533,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.422877
28945,validation_extract,ML00002339_frag_0,ML00002339,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.481409
28946,validation_extract,ML00002339_frag_1,ML00002339,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.481643
28947,validation_extract,ML00002339_frag_2,ML00002339,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.481856
28948,validation_extract,ML00002339_frag_3,ML00002339,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.482091
28949,validation_extract,ML00002339_frag_4,ML00002339,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.482640
28950,validation_extract,ML00002339_frag_5,ML00002339,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.482870
28951,validation_extract,ML00002339_frag_6,ML00002339,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:13.483118
28952,validation_extract,ML00001641_frag_0,ML00001641,CHEMBL42743,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.529134
28953,validation_extract,ML00001641_frag_1,ML00001641,CHEMBL42743,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:13.529571
28954,validation_extract,ML00001641_frag_2,ML00001641,CHEMBL42743,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.529812
28955,validation_extract,ML00001641_frag_3,ML00001641,CHEMBL42743,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.530042
28956,validation_extract,ML00001641_frag_4,ML00001641,CHEMBL42743,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.530264
28957,validation_extract,ML00001641_frag_5,ML00001641,CHEMBL42743,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.530510
28958,validation_extract,ML00001641_frag_6,ML00001641,CHEMBL42743,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.531020
28959,validation_extract,ML00001641_frag_7,ML00001641,CHEMBL42743,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.531267
28960,validation_extract,ML00001641_frag_8,ML00001641,CHEMBL42743,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.531503
28961,validation_extract,ML00002742_frag_0,ML00002742,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.597339
28962,validation_extract,ML00002742_frag_1,ML00002742,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.597569
28963,validation_extract,ML00002742_frag_2,ML00002742,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.597785
28964,validation_extract,ML00002742_frag_3,ML00002742,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.598025
28965,validation_extract,ML00002742_frag_4,ML00002742,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.598601
28966,validation_extract,ML00002742_frag_5,ML00002742,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.598828
28967,validation_extract,ML00002742_frag_6,ML00002742,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:13.599073
28968,validation_extract,ML00000168_frag_0,ML00000168,CHEMBL196234,3,[3*]/C(C)=C/c1csc(SC)n1,*/C(C)=C/c1csc(SC)n1,True,1,True,SINGLE,2026-03-19 06:58:13.647146
28969,validation_extract,ML00000168_frag_1,ML00000168,CHEMBL196234,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.647351
28970,validation_extract,ML00000168_frag_2,ML00000168,CHEMBL196234,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.647525
28971,validation_extract,ML00000168_frag_3,ML00000168,CHEMBL196234,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.647697
28972,validation_extract,ML00000168_frag_4,ML00000168,CHEMBL196234,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.647865
28973,validation_extract,ML00000168_frag_5,ML00000168,CHEMBL196234,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.648031
28974,validation_extract,ML00000168_frag_6,ML00000168,CHEMBL196234,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.648200
28975,validation_extract,ML00002732_frag_0,ML00002732,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.691199
28976,validation_extract,ML00002732_frag_1,ML00002732,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:13.691469
28977,validation_extract,ML00002732_frag_2,ML00002732,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.691689
28978,validation_extract,ML00002732_frag_3,ML00002732,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.691928
28979,validation_extract,ML00002732_frag_4,ML00002732,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@H](OCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1OC(C)=O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@H](OCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:13.692502
28980,validation_extract,ML00002732_frag_5,ML00002732,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.692736
28981,validation_extract,ML00002732_frag_6,ML00002732,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.692950
28982,validation_extract,ML00001283_frag_0,ML00001283,CHEMBL3251869,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.742811
28983,validation_extract,ML00001283_frag_1,ML00001283,CHEMBL3251869,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:13.743082
28984,validation_extract,ML00001283_frag_2,ML00001283,CHEMBL3251869,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.743293
28985,validation_extract,ML00001283_frag_3,ML00001283,CHEMBL3251869,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.743527
28986,validation_extract,ML00001283_frag_4,ML00001283,CHEMBL3251869,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.744081
28987,validation_extract,ML00001283_frag_5,ML00001283,CHEMBL3251869,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.744300
28988,validation_extract,ML00001283_frag_6,ML00001283,CHEMBL3251869,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.744502
28989,validation_extract,ML00004913_frag_0,ML00004913,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.790833
28990,validation_extract,ML00004913_frag_1,ML00004913,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.791099
28991,validation_extract,ML00004913_frag_2,ML00004913,,6,[6*]N(C)CCCCCCCc1ccccc1,*N(C)CCCCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:13.791508
28992,validation_extract,ML00004913_frag_3,ML00004913,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:13.791797
28993,validation_extract,ML00004913_frag_4,ML00004913,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.792046
28994,validation_extract,ML00004913_frag_5,ML00004913,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.792314
28995,validation_extract,ML00004913_frag_6,ML00004913,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.792880
28996,validation_extract,ML00004913_frag_7,ML00004913,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:13.793145
28997,validation_extract,ML00004913_frag_8,ML00004913,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:13.793428
28998,validation_extract,ML00006424_frag_0,ML00006424,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.845301
28999,validation_extract,ML00006424_frag_1,ML00006424,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:13.845691
29000,validation_extract,ML00006424_frag_2,ML00006424,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.845930
29001,validation_extract,ML00006424_frag_3,ML00006424,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.846162
29002,validation_extract,ML00006424_frag_4,ML00006424,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.846387
29003,validation_extract,ML00006424_frag_5,ML00006424,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:13.846639
29004,validation_extract,ML00006424_frag_6,ML00006424,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:13.847208
29005,validation_extract,ML00006424_frag_7,ML00006424,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.847484
29006,validation_extract,ML00006424_frag_8,ML00006424,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.847732
29007,validation_extract,ML00006796_frag_0,ML00006796,,6,[6*]=NOC(=O)C(C)Oc1ccc(Cl)cc1,*=NOC(=O)C(C)Oc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:13.902893
29008,validation_extract,ML00009639_frag_0,ML00009639,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:13.927085
29009,validation_extract,ML00009639_frag_1,ML00009639,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:13.927479
29010,validation_extract,ML00009639_frag_2,ML00009639,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.927687
29011,validation_extract,ML00009639_frag_3,ML00009639,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.927880
29012,validation_extract,ML00009639_frag_4,ML00009639,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.928078
29013,validation_extract,ML00009639_frag_5,ML00009639,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.928410
29014,validation_extract,ML00009639_frag_6,ML00009639,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.928598
29015,validation_extract,ML00009081_frag_0,ML00009081,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.972256
29016,validation_extract,ML00009081_frag_1,ML00009081,,4,[4*]CO[C@@H]1O[C@H](OC)[C@@H](OC)[C@H](O)[C@H]1C,*CO[C@@H]1O[C@H](OC)[C@@H](OC)[C@H](O)[C@H]1C,True,1,True,SINGLE,2026-03-19 06:58:13.972643
29017,validation_extract,ML00009081_frag_2,ML00009081,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:13.972868
29018,validation_extract,ML00009081_frag_3,ML00009081,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.973067
29019,validation_extract,ML00009081_frag_4,ML00009081,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:13.973256
29020,validation_extract,ML00009081_frag_5,ML00009081,,13,[13*]O[C@H]1O[C@@H](C)[C@](O)([C@H](C)O)C[C@@H]1O,*O[C@H]1O[C@@H](C)[C@](O)([C@H](C)O)C[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:13.973611
29021,validation_extract,ML00009081_frag_6,ML00009081,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:13.973807
29022,validation_extract,ML00002308_frag_0,ML00002308,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.034258
29023,validation_extract,ML00002308_frag_1,ML00002308,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.034483
29024,validation_extract,ML00002308_frag_2,ML00002308,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.034690
29025,validation_extract,ML00002308_frag_3,ML00002308,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:14.034919
29026,validation_extract,ML00002308_frag_4,ML00002308,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.035470
29027,validation_extract,ML00002308_frag_5,ML00002308,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.035694
29028,validation_extract,ML00002308_frag_6,ML00002308,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.035929
29029,validation_extract,ML00004654_frag_0,ML00004654,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.080716
29030,validation_extract,ML00004654_frag_1,ML00004654,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:14.080974
29031,validation_extract,ML00004654_frag_2,ML00004654,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.081209
29032,validation_extract,ML00004654_frag_3,ML00004654,,9,[9*]=NOCCCCc1ccc2ncccc2c1,*=NOCCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:14.081666
29033,validation_extract,ML00004654_frag_4,ML00004654,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.081900
29034,validation_extract,ML00004654_frag_5,ML00004654,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:14.082241
29035,validation_extract,ML00004654_frag_6,ML00004654,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.082637
29036,validation_extract,ML00004654_frag_7,ML00004654,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.082883
29037,validation_extract,ML00004654_frag_8,ML00004654,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.083113
29038,validation_extract,ML00006055_frag_0,ML00006055,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.136162
29039,validation_extract,ML00006055_frag_1,ML00006055,,9,[9*]O[C@H]1C[C@@H](N(C)C)C[C@H](C)O1,*O[C@H]1C[C@@H](N(C)C)C[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:14.136551
29040,validation_extract,ML00006055_frag_2,ML00006055,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.136784
29041,validation_extract,ML00006055_frag_3,ML00006055,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.137034
29042,validation_extract,ML00006055_frag_4,ML00006055,,13,[13*]O[C@H]1C[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1C[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.137537
29043,validation_extract,ML00006055_frag_5,ML00006055,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.137778
29044,validation_extract,ML00006055_frag_6,ML00006055,,15,[15*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:58:14.138049
29045,validation_extract,ML00009790_frag_0,ML00009790,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.208443
29046,validation_extract,ML00009790_frag_1,ML00009790,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:14.208878
29047,validation_extract,ML00009790_frag_2,ML00009790,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.209093
29048,validation_extract,ML00009790_frag_3,ML00009790,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.209305
29049,validation_extract,ML00009790_frag_4,ML00009790,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.209494
29050,validation_extract,ML00009790_frag_5,ML00009790,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.209815
29051,validation_extract,ML00009790_frag_6,ML00009790,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.210011
29052,validation_extract,ML00010937_frag_0,ML00010937,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.254000
29053,validation_extract,ML00010937_frag_1,ML00010937,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.254194
29054,validation_extract,ML00010937_frag_2,ML00010937,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.254374
29055,validation_extract,ML00010937_frag_3,ML00010937,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.254553
29056,validation_extract,ML00010937_frag_4,ML00010937,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.254724
29057,validation_extract,ML00010937_frag_5,ML00010937,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.254921
29058,validation_extract,ML00010937_frag_6,ML00010937,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.255266
29059,validation_extract,ML00010937_frag_7,ML00010937,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.255442
29060,validation_extract,ML00010937_frag_8,ML00010937,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.255614
29061,validation_extract,ML00003518_frag_0,ML00003518,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OCCC(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OCCC(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:14.303231
29062,validation_extract,ML00003518_frag_1,ML00003518,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.303462
29063,validation_extract,ML00003518_frag_2,ML00003518,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.303668
29064,validation_extract,ML00003518_frag_3,ML00003518,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.303862
29065,validation_extract,ML00003518_frag_4,ML00003518,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.304052
29066,validation_extract,ML00003518_frag_5,ML00003518,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.304238
29067,validation_extract,ML00003518_frag_6,ML00003518,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.304427
29068,validation_extract,ML00003518_frag_7,ML00003518,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.304624
29069,validation_extract,ML00002295_frag_0,ML00002295,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.350483
29070,validation_extract,ML00002295_frag_1,ML00002295,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.350711
29071,validation_extract,ML00002295_frag_2,ML00002295,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.350918
29072,validation_extract,ML00002295_frag_3,ML00002295,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.351151
29073,validation_extract,ML00002295_frag_4,ML00002295,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.351703
29074,validation_extract,ML00002295_frag_5,ML00002295,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.351932
29075,validation_extract,ML00002295_frag_6,ML00002295,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.352174
29076,validation_extract,ML00010281_frag_0,ML00010281,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:14.394588
29077,validation_extract,ML00010281_frag_1,ML00010281,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.394805
29078,validation_extract,ML00010281_frag_2,ML00010281,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.394982
29079,validation_extract,ML00010281_frag_3,ML00010281,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.395150
29080,validation_extract,ML00010281_frag_4,ML00010281,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.395320
29081,validation_extract,ML00010281_frag_5,ML00010281,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.395484
29082,validation_extract,ML00010281_frag_6,ML00010281,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.395644
29083,validation_extract,ML00010281_frag_7,ML00010281,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.395804
29084,validation_extract,ML00001594_frag_0,ML00001594,CHEMBL3251874,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.460726
29085,validation_extract,ML00001594_frag_1,ML00001594,CHEMBL3251874,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.461002
29086,validation_extract,ML00001594_frag_2,ML00001594,CHEMBL3251874,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.461224
29087,validation_extract,ML00001594_frag_3,ML00001594,CHEMBL3251874,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.461461
29088,validation_extract,ML00001594_frag_4,ML00001594,CHEMBL3251874,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.462039
29089,validation_extract,ML00001594_frag_5,ML00001594,CHEMBL3251874,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.462270
29090,validation_extract,ML00001594_frag_6,ML00001594,CHEMBL3251874,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.462486
29091,validation_extract,ML00002302_frag_0,ML00002302,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.507663
29092,validation_extract,ML00002302_frag_1,ML00002302,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.507890
29093,validation_extract,ML00002302_frag_2,ML00002302,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.508098
29094,validation_extract,ML00002302_frag_3,ML00002302,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.508329
29095,validation_extract,ML00002302_frag_4,ML00002302,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.508861
29096,validation_extract,ML00002302_frag_5,ML00002302,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.509088
29097,validation_extract,ML00002302_frag_6,ML00002302,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:14.509332
29098,validation_extract,ML00006445_frag_0,ML00006445,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.553639
29099,validation_extract,ML00006445_frag_1,ML00006445,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:14.554050
29100,validation_extract,ML00006445_frag_2,ML00006445,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.554284
29101,validation_extract,ML00006445_frag_3,ML00006445,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.554515
29102,validation_extract,ML00006445_frag_4,ML00006445,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.554734
29103,validation_extract,ML00006445_frag_5,ML00006445,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:14.555119
29104,validation_extract,ML00006445_frag_6,ML00006445,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.555497
29105,validation_extract,ML00006445_frag_7,ML00006445,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.555721
29106,validation_extract,ML00006445_frag_8,ML00006445,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.555934
29107,validation_extract,ML00001612_frag_0,ML00001612,CHEMBL3244595,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.608608
29108,validation_extract,ML00001612_frag_1,ML00001612,CHEMBL3244595,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.608884
29109,validation_extract,ML00001612_frag_2,ML00001612,CHEMBL3244595,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.609106
29110,validation_extract,ML00001612_frag_3,ML00001612,CHEMBL3244595,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.609346
29111,validation_extract,ML00001612_frag_4,ML00001612,CHEMBL3244595,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.609914
29112,validation_extract,ML00001612_frag_5,ML00001612,CHEMBL3244595,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.610149
29113,validation_extract,ML00001612_frag_6,ML00001612,CHEMBL3244595,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:14.610395
29114,validation_extract,ML00001402_frag_0,ML00001402,CHEMBL3251853,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.656775
29115,validation_extract,ML00001402_frag_1,ML00001402,CHEMBL3251853,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.656993
29116,validation_extract,ML00001402_frag_2,ML00001402,CHEMBL3251853,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.657194
29117,validation_extract,ML00001402_frag_3,ML00001402,CHEMBL3251853,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.657416
29118,validation_extract,ML00001402_frag_4,ML00001402,CHEMBL3251853,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.657946
29119,validation_extract,ML00001402_frag_5,ML00001402,CHEMBL3251853,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.658164
29120,validation_extract,ML00001402_frag_6,ML00001402,CHEMBL3251853,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.658360
29121,validation_extract,ML00005930_frag_0,ML00005930,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.701601
29122,validation_extract,ML00005930_frag_1,ML00005930,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:14.702005
29123,validation_extract,ML00005930_frag_2,ML00005930,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.702235
29124,validation_extract,ML00005930_frag_3,ML00005930,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.702449
29125,validation_extract,ML00005930_frag_4,ML00005930,,10,[10*]C/C=C1\Nc2ccccc2S1,*C/C=C1\Nc2ccccc2S1,True,1,True,SINGLE,2026-03-19 06:58:14.702825
29126,validation_extract,ML00005930_frag_5,ML00005930,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.703203
29127,validation_extract,ML00005930_frag_6,ML00005930,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.703422
29128,validation_extract,ML00005930_frag_7,ML00005930,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.703638
29129,validation_extract,ML00008887_frag_0,ML00008887,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.758094
29130,validation_extract,ML00008887_frag_1,ML00008887,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.758292
29131,validation_extract,ML00008887_frag_2,ML00008887,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.758475
29132,validation_extract,ML00008887_frag_3,ML00008887,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.758658
29133,validation_extract,ML00008887_frag_4,ML00008887,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.758834
29134,validation_extract,ML00008887_frag_5,ML00008887,,12,[12*]CCN(C)CC,*CCN(C)CC,True,1,True,SINGLE,2026-03-19 06:58:14.759063
29135,validation_extract,ML00008887_frag_6,ML00008887,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.759395
29136,validation_extract,ML00008887_frag_7,ML00008887,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.759575
29137,validation_extract,ML00008887_frag_8,ML00008887,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.759750
29138,validation_extract,ML00003067_frag_0,ML00003067,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:14.820826
29139,validation_extract,ML00003067_frag_1,ML00003067,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.821068
29140,validation_extract,ML00003067_frag_2,ML00003067,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.821281
29141,validation_extract,ML00003067_frag_3,ML00003067,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.821485
29142,validation_extract,ML00003067_frag_4,ML00003067,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.821683
29143,validation_extract,ML00003067_frag_5,ML00003067,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.821877
29144,validation_extract,ML00003067_frag_6,ML00003067,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.822070
29145,validation_extract,ML00003067_frag_7,ML00003067,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.822276
29146,validation_extract,ML00010923_frag_0,ML00010923,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.868047
29147,validation_extract,ML00010923_frag_1,ML00010923,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.868252
29148,validation_extract,ML00010923_frag_2,ML00010923,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.868434
29149,validation_extract,ML00010923_frag_3,ML00010923,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:14.868638
29150,validation_extract,ML00010923_frag_4,ML00010923,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.868985
29151,validation_extract,ML00010923_frag_5,ML00010923,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:14.869177
29152,validation_extract,ML00010923_frag_6,ML00010923,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:14.869394
29153,validation_extract,ML00009633_frag_0,ML00009633,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.923413
29154,validation_extract,ML00009633_frag_1,ML00009633,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.923901
29155,validation_extract,ML00009633_frag_2,ML00009633,,4,[4*]CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:14.924422
29156,validation_extract,ML00009633_frag_3,ML00009633,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.924748
29157,validation_extract,ML00009633_frag_4,ML00009633,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.924963
29158,validation_extract,ML00009633_frag_5,ML00009633,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.925149
29159,validation_extract,ML00009633_frag_6,ML00009633,,13,[13*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.925496
29160,validation_extract,ML00009633_frag_7,ML00009633,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.925800
29161,validation_extract,ML00005773_frag_0,ML00005773,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:14.987079
29162,validation_extract,ML00005773_frag_1,ML00005773,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:14.987573
29163,validation_extract,ML00005773_frag_2,ML00005773,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.988042
29164,validation_extract,ML00005773_frag_3,ML00005773,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:14.988295
29165,validation_extract,ML00005773_frag_4,ML00005773,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.988514
29166,validation_extract,ML00005773_frag_5,ML00005773,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:14.989240
29167,validation_extract,ML00005773_frag_6,ML00005773,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:14.990070
29168,validation_extract,ML00005773_frag_7,ML00005773,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:14.990512
29169,validation_extract,ML00005773_frag_8,ML00005773,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:14.991040
29170,validation_extract,ML00006619_frag_0,ML00006619,,3,[3*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:15.049847
29171,validation_extract,ML00006619_frag_1,ML00006619,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.050046
29172,validation_extract,ML00006619_frag_2,ML00006619,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.050216
29173,validation_extract,ML00006619_frag_3,ML00006619,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.050378
29174,validation_extract,ML00006619_frag_4,ML00006619,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.050558
29175,validation_extract,ML00006619_frag_5,ML00006619,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:15.050737
29176,validation_extract,ML00006619_frag_6,ML00006619,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.050919
29177,validation_extract,ML00006619_frag_7,ML00006619,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.051097
29178,validation_extract,ML00006619_frag_8,ML00006619,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.051261
29179,validation_extract,ML00009260_frag_0,ML00009260,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:15.104178
29180,validation_extract,ML00009260_frag_1,ML00009260,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.104398
29181,validation_extract,ML00009260_frag_2,ML00009260,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.104704
29182,validation_extract,ML00009260_frag_3,ML00009260,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.104935
29183,validation_extract,ML00005549_frag_0,ML00005549,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.144968
29184,validation_extract,ML00005549_frag_1,ML00005549,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:15.145299
29185,validation_extract,ML00005549_frag_2,ML00005549,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.145553
29186,validation_extract,ML00005549_frag_3,ML00005549,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:15.145829
29187,validation_extract,ML00005549_frag_4,ML00005549,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)CC)[C@](C)(OC(C)=O)[C@H]2O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)CC)[C@](C)(OC(C)=O)[C@H]2O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:15.146441
29188,validation_extract,ML00005549_frag_5,ML00005549,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.146695
29189,validation_extract,ML00005549_frag_6,ML00005549,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:15.146969
29190,validation_extract,ML00009820_frag_0,ML00009820,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.206517
29191,validation_extract,ML00009820_frag_1,ML00009820,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:15.207019
29192,validation_extract,ML00009820_frag_2,ML00009820,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.207274
29193,validation_extract,ML00009820_frag_3,ML00009820,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.207573
29194,validation_extract,ML00009820_frag_4,ML00009820,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.207835
29195,validation_extract,ML00009820_frag_5,ML00009820,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:15.208223
29196,validation_extract,ML00009820_frag_6,ML00009820,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.208446
29197,validation_extract,ML00006837_frag_0,ML00006837,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.257168
29198,validation_extract,ML00006837_frag_1,ML00006837,,13,[13*]OC(=O)CCC(=O)OC(C)(C)C,*OC(=O)CCC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:58:15.257732
29199,validation_extract,ML00006837_frag_2,ML00006837,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.257983
29200,validation_extract,ML00007503_frag_0,ML00007503,,3,[3*]/C(=C/c1csc(C)n1)CO,*/C(=C/c1csc(C)n1)CO,True,1,True,SINGLE,2026-03-19 06:58:15.290556
29201,validation_extract,ML00007503_frag_1,ML00007503,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.291029
29202,validation_extract,ML00007503_frag_2,ML00007503,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.291216
29203,validation_extract,ML00007503_frag_3,ML00007503,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.291396
29204,validation_extract,ML00007503_frag_4,ML00007503,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.291635
29205,validation_extract,ML00007503_frag_5,ML00007503,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.291857
29206,validation_extract,ML00007503_frag_6,ML00007503,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.292030
29207,validation_extract,ML00009005_frag_0,ML00009005,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:15.388794
29208,validation_extract,ML00009005_frag_1,ML00009005,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.389049
29209,validation_extract,ML00009005_frag_2,ML00009005,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.389276
29210,validation_extract,ML00009005_frag_3,ML00009005,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.389512
29211,validation_extract,ML00009005_frag_4,ML00009005,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.389885
29212,validation_extract,ML00009005_frag_5,ML00009005,,12,[12*]CCN(CC)CC,*CCN(CC)CC,True,1,True,SINGLE,2026-03-19 06:58:15.390214
29213,validation_extract,ML00009005_frag_6,ML00009005,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:15.390749
29214,validation_extract,ML00009005_frag_7,ML00009005,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.390952
29215,validation_extract,ML00009005_frag_8,ML00009005,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.391139
29216,validation_extract,ML00002722_frag_0,ML00002722,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.458644
29217,validation_extract,ML00002722_frag_1,ML00002722,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:15.459011
29218,validation_extract,ML00002722_frag_2,ML00002722,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.459248
29219,validation_extract,ML00002722_frag_3,ML00002722,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:15.459522
29220,validation_extract,ML00002722_frag_4,ML00002722,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:15.460233
29221,validation_extract,ML00002722_frag_5,ML00002722,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.460500
29222,validation_extract,ML00002722_frag_6,ML00002722,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:15.460868
29223,validation_extract,ML00006379_frag_0,ML00006379,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:15.522444
29224,validation_extract,ML00006379_frag_1,ML00006379,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:15.523084
29225,validation_extract,ML00006379_frag_2,ML00006379,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.523452
29226,validation_extract,ML00006379_frag_3,ML00006379,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.523913
29227,validation_extract,ML00006379_frag_4,ML00006379,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.524158
29228,validation_extract,ML00006379_frag_5,ML00006379,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:15.524418
29229,validation_extract,ML00006379_frag_6,ML00006379,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:15.525037
29230,validation_extract,ML00006379_frag_7,ML00006379,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.525285
29231,validation_extract,ML00006379_frag_8,ML00006379,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.525534
29232,validation_extract,ML00005884_frag_0,ML00005884,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:15.584603
29233,validation_extract,ML00005884_frag_1,ML00005884,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.584883
29234,validation_extract,ML00005884_frag_2,ML00005884,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.585138
29235,validation_extract,ML00005884_frag_3,ML00005884,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.585365
29236,validation_extract,ML00005884_frag_4,ML00005884,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.585582
29237,validation_extract,ML00005884_frag_5,ML00005884,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.585795
29238,validation_extract,ML00005884_frag_6,ML00005884,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.586013
29239,validation_extract,ML00005884_frag_7,ML00005884,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.586241
29240,validation_extract,ML00009920_frag_0,ML00009920,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C\c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C\c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:15.645741
29241,validation_extract,ML00009920_frag_1,ML00009920,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.645969
29242,validation_extract,ML00009920_frag_2,ML00009920,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.646183
29243,validation_extract,ML00009920_frag_3,ML00009920,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.646389
29244,validation_extract,ML00009920_frag_4,ML00009920,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.646575
29245,validation_extract,ML00009920_frag_5,ML00009920,,13,[13*]CC(=O)OC,*CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:15.646807
29246,validation_extract,ML00005577_frag_0,ML00005577,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:15.702935
29247,validation_extract,ML00005577_frag_1,ML00005577,,4,[4*]CO[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,*CO[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:15.703357
29248,validation_extract,ML00005577_frag_2,ML00005577,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.703728
29249,validation_extract,ML00005577_frag_3,ML00005577,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.704009
29250,validation_extract,ML00005577_frag_4,ML00005577,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.704243
29251,validation_extract,ML00005577_frag_5,ML00005577,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:15.704505
29252,validation_extract,ML00005577_frag_6,ML00005577,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:15.705018
29253,validation_extract,ML00005577_frag_7,ML00005577,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.705251
29254,validation_extract,ML00005577_frag_8,ML00005577,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.705488
29255,validation_extract,ML00006704_frag_0,ML00006704,,6,[6*]=NOC(=O)COc1ccccc1,*=NOC(=O)COc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:15.764822
29256,validation_extract,ML00005883_frag_0,ML00005883,,3,[3*]C(C)C(O)C(C)C1(O)CC(OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(O)CC(OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:15.788619
29257,validation_extract,ML00005883_frag_1,ML00005883,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.788874
29258,validation_extract,ML00005883_frag_2,ML00005883,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.789104
29259,validation_extract,ML00005883_frag_3,ML00005883,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.789319
29260,validation_extract,ML00005883_frag_4,ML00005883,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.789529
29261,validation_extract,ML00005883_frag_5,ML00005883,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.789733
29262,validation_extract,ML00005883_frag_6,ML00005883,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.789936
29263,validation_extract,ML00005883_frag_7,ML00005883,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.790156
29264,validation_extract,ML00010286_frag_0,ML00010286,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)OC,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:15.836915
29265,validation_extract,ML00010286_frag_1,ML00010286,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.837144
29266,validation_extract,ML00010286_frag_2,ML00010286,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.837333
29267,validation_extract,ML00010286_frag_3,ML00010286,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.837502
29268,validation_extract,ML00010286_frag_4,ML00010286,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.837672
29269,validation_extract,ML00010286_frag_5,ML00010286,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.837846
29270,validation_extract,ML00010286_frag_6,ML00010286,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.838016
29271,validation_extract,ML00010286_frag_7,ML00010286,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.838196
29272,validation_extract,ML00003390_frag_0,ML00003390,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.890666
29273,validation_extract,ML00003390_frag_1,ML00003390,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.891142
29274,validation_extract,ML00003390_frag_2,ML00003390,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.891379
29275,validation_extract,ML00003390_frag_3,ML00003390,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:15.891729
29276,validation_extract,ML00003390_frag_4,ML00003390,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:15.892374
29277,validation_extract,ML00003390_frag_5,ML00003390,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.892726
29278,validation_extract,ML00003390_frag_6,ML00003390,,15,[15*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:15.893003
29279,validation_extract,ML00007687_frag_0,ML00007687,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.942461
29280,validation_extract,ML00007687_frag_1,ML00007687,,4,[4*]COC1OC(C)C(O)C(O)C1OC,*COC1OC(C)C(O)C(O)C1OC,True,1,True,SINGLE,2026-03-19 06:58:15.942829
29281,validation_extract,ML00007687_frag_2,ML00007687,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:15.943047
29282,validation_extract,ML00007687_frag_3,ML00007687,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.943233
29283,validation_extract,ML00007687_frag_4,ML00007687,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.943410
29284,validation_extract,ML00007687_frag_5,ML00007687,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:15.943584
29285,validation_extract,ML00007687_frag_6,ML00007687,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:15.943754
29286,validation_extract,ML00005790_frag_0,ML00005790,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.000150
29287,validation_extract,ML00005790_frag_1,ML00005790,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.000584
29288,validation_extract,ML00005790_frag_2,ML00005790,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.000827
29289,validation_extract,ML00005790_frag_3,ML00005790,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.001067
29290,validation_extract,ML00005790_frag_4,ML00005790,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.001282
29291,validation_extract,ML00005790_frag_5,ML00005790,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:16.001534
29292,validation_extract,ML00005790_frag_6,ML00005790,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.002223
29293,validation_extract,ML00005790_frag_7,ML00005790,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.002480
29294,validation_extract,ML00005790_frag_8,ML00005790,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.002718
29295,validation_extract,ML00006440_frag_0,ML00006440,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.063989
29296,validation_extract,ML00006440_frag_1,ML00006440,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:16.064434
29297,validation_extract,ML00006440_frag_2,ML00006440,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.064683
29298,validation_extract,ML00006440_frag_3,ML00006440,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.064921
29299,validation_extract,ML00006440_frag_4,ML00006440,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.065151
29300,validation_extract,ML00006440_frag_5,ML00006440,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:16.065405
29301,validation_extract,ML00006440_frag_6,ML00006440,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.065927
29302,validation_extract,ML00006440_frag_7,ML00006440,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.066159
29303,validation_extract,ML00006440_frag_8,ML00006440,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.066383
29304,validation_extract,ML00002632_frag_0,ML00002632,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.119421
29305,validation_extract,ML00002632_frag_1,ML00002632,,4,[4*]CSc1ncccn1,*CSc1ncccn1,True,1,True,SINGLE,2026-03-19 06:58:16.119802
29306,validation_extract,ML00002632_frag_2,ML00002632,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.120045
29307,validation_extract,ML00002632_frag_3,ML00002632,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.120274
29308,validation_extract,ML00002632_frag_4,ML00002632,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:16.120625
29309,validation_extract,ML00002632_frag_5,ML00002632,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:16.120974
29310,validation_extract,ML00002632_frag_6,ML00002632,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.121197
29311,validation_extract,ML00002632_frag_7,ML00002632,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.121408
29312,validation_extract,ML00002657_frag_0,ML00002657,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.183453
29313,validation_extract,ML00002657_frag_1,ML00002657,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.183706
29314,validation_extract,ML00002657_frag_2,ML00002657,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.183932
29315,validation_extract,ML00002657_frag_3,ML00002657,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:16.184181
29316,validation_extract,ML00002657_frag_4,ML00002657,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.184892
29317,validation_extract,ML00002657_frag_5,ML00002657,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.185175
29318,validation_extract,ML00002657_frag_6,ML00002657,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:16.185468
29319,validation_extract,ML00001974_frag_0,ML00001974,CHEMBL1317175,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)C(C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:16.244756
29320,validation_extract,ML00001974_frag_1,ML00001974,CHEMBL1317175,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.245014
29321,validation_extract,ML00001974_frag_2,ML00001974,CHEMBL1317175,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.245217
29322,validation_extract,ML00001974_frag_3,ML00001974,CHEMBL1317175,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.245407
29323,validation_extract,ML00001974_frag_4,ML00001974,CHEMBL1317175,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.245726
29324,validation_extract,ML00001974_frag_5,ML00001974,CHEMBL1317175,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.245970
29325,validation_extract,ML00001974_frag_6,ML00001974,CHEMBL1317175,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.246162
29326,validation_extract,ML00001974_frag_7,ML00001974,CHEMBL1317175,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.246376
29327,validation_extract,ML00009253_frag_0,ML00009253,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:16.294735
29328,validation_extract,ML00009253_frag_1,ML00009253,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.294951
29329,validation_extract,ML00009253_frag_2,ML00009253,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.295143
29330,validation_extract,ML00009253_frag_3,ML00009253,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.295330
29331,validation_extract,ML00009253_frag_4,ML00009253,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.295508
29332,validation_extract,ML00009253_frag_5,ML00009253,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:16.295722
29333,validation_extract,ML00010914_frag_0,ML00010914,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.337226
29334,validation_extract,ML00010914_frag_1,ML00010914,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:16.337440
29335,validation_extract,ML00010914_frag_2,ML00010914,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.337626
29336,validation_extract,ML00010914_frag_3,ML00010914,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.337810
29337,validation_extract,ML00010914_frag_4,ML00010914,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.337987
29338,validation_extract,ML00010914_frag_5,ML00010914,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:16.338200
29339,validation_extract,ML00010914_frag_6,ML00010914,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.338551
29340,validation_extract,ML00010914_frag_7,ML00010914,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.338736
29341,validation_extract,ML00010914_frag_8,ML00010914,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.338917
29342,validation_extract,ML00006938_frag_0,ML00006938,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.408640
29343,validation_extract,ML00006938_frag_1,ML00006938,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.408835
29344,validation_extract,ML00006938_frag_2,ML00006938,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.409000
29345,validation_extract,ML00006938_frag_3,ML00006938,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.409175
29346,validation_extract,ML00006938_frag_4,ML00006938,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.409342
29347,validation_extract,ML00006938_frag_5,ML00006938,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.409517
29348,validation_extract,ML00006938_frag_6,ML00006938,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.409667
29349,validation_extract,ML00007644_frag_0,ML00007644,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:16.458046
29350,validation_extract,ML00007644_frag_1,ML00007644,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.458239
29351,validation_extract,ML00007644_frag_2,ML00007644,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.458414
29352,validation_extract,ML00007644_frag_3,ML00007644,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.458579
29353,validation_extract,ML00007644_frag_4,ML00007644,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.458737
29354,validation_extract,ML00007644_frag_5,ML00007644,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.458896
29355,validation_extract,ML00007644_frag_6,ML00007644,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.459054
29356,validation_extract,ML00007644_frag_7,ML00007644,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.459208
29357,validation_extract,ML00005885_frag_0,ML00005885,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:16.504421
29358,validation_extract,ML00005885_frag_1,ML00005885,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.504679
29359,validation_extract,ML00005885_frag_2,ML00005885,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.504913
29360,validation_extract,ML00005885_frag_3,ML00005885,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.505133
29361,validation_extract,ML00005885_frag_4,ML00005885,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.505345
29362,validation_extract,ML00005885_frag_5,ML00005885,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.505554
29363,validation_extract,ML00005885_frag_6,ML00005885,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.505764
29364,validation_extract,ML00005885_frag_7,ML00005885,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.505984
29365,validation_extract,ML00010940_frag_0,ML00010940,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.566667
29366,validation_extract,ML00010940_frag_1,ML00010940,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.566870
29367,validation_extract,ML00010940_frag_2,ML00010940,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.567056
29368,validation_extract,ML00010940_frag_3,ML00010940,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.567242
29369,validation_extract,ML00010940_frag_4,ML00010940,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.567420
29370,validation_extract,ML00010940_frag_5,ML00010940,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:16.567623
29371,validation_extract,ML00010940_frag_6,ML00010940,,13,[13*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:16.567930
29372,validation_extract,ML00010940_frag_7,ML00010940,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.568112
29373,validation_extract,ML00010940_frag_8,ML00010940,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.568286
29374,validation_extract,ML00005770_frag_0,ML00005770,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.633867
29375,validation_extract,ML00005770_frag_1,ML00005770,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:16.634205
29376,validation_extract,ML00005770_frag_2,ML00005770,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.634469
29377,validation_extract,ML00005770_frag_3,ML00005770,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:16.634745
29378,validation_extract,ML00005770_frag_4,ML00005770,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.635335
29379,validation_extract,ML00005770_frag_5,ML00005770,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.635591
29380,validation_extract,ML00005770_frag_6,ML00005770,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:16.635870
29381,validation_extract,ML00008292_frag_0,ML00008292,,6,[6*]NS(=O)(=O)c1cccs1,*NS(=O)(=O)c1cccs1,True,1,True,SINGLE,2026-03-19 06:58:16.689062
29382,validation_extract,ML00002686_frag_0,ML00002686,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.714894
29383,validation_extract,ML00002686_frag_1,ML00002686,,4,[4*]CO[C@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:16.715327
29384,validation_extract,ML00002686_frag_2,ML00002686,,7,[7*]SC[C@@H](NC(C)=O)C(=O)O,*SC[C@@H](NC(C)=O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:16.715667
29385,validation_extract,ML00002686_frag_3,ML00002686,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.715896
29386,validation_extract,ML00002686_frag_4,ML00002686,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.716114
29387,validation_extract,ML00002686_frag_5,ML00002686,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.716331
29388,validation_extract,ML00002686_frag_6,ML00002686,,13,[13*]O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.716695
29389,validation_extract,ML00002686_frag_7,ML00002686,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.716912
29390,validation_extract,ML00010966_frag_0,ML00010966,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.765118
29391,validation_extract,ML00010966_frag_1,ML00010966,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.765315
29392,validation_extract,ML00010966_frag_2,ML00010966,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.765502
29393,validation_extract,ML00010966_frag_3,ML00010966,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.765685
29394,validation_extract,ML00010966_frag_4,ML00010966,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.765859
29395,validation_extract,ML00010966_frag_5,ML00010966,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:16.766057
29396,validation_extract,ML00010966_frag_6,ML00010966,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.766400
29397,validation_extract,ML00010966_frag_7,ML00010966,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.766578
29398,validation_extract,ML00010966_frag_8,ML00010966,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.766750
29399,validation_extract,ML00003400_frag_0,ML00003400,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.823739
29400,validation_extract,ML00003400_frag_1,ML00003400,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:16.824253
29401,validation_extract,ML00003400_frag_2,ML00003400,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.824505
29402,validation_extract,ML00003400_frag_3,ML00003400,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.824713
29403,validation_extract,ML00003400_frag_4,ML00003400,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.824922
29404,validation_extract,ML00003400_frag_5,ML00003400,,12,[12*]CCF,*CCF,True,1,True,SINGLE,2026-03-19 06:58:16.825160
29405,validation_extract,ML00003400_frag_6,ML00003400,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.825532
29406,validation_extract,ML00003400_frag_7,ML00003400,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.825738
29407,validation_extract,ML00003400_frag_8,ML00003400,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.825941
29408,validation_extract,ML00003771_frag_0,ML00003771,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.903392
29409,validation_extract,ML00003771_frag_1,ML00003771,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.903597
29410,validation_extract,ML00003771_frag_2,ML00003771,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.903794
29411,validation_extract,ML00003771_frag_3,ML00003771,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.903992
29412,validation_extract,ML00003771_frag_4,ML00003771,,12,[12*]C(C)=O,*C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:16.904223
29413,validation_extract,ML00003771_frag_5,ML00003771,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.904900
29414,validation_extract,ML00003771_frag_6,ML00003771,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:16.905158
29415,validation_extract,ML00003771_frag_7,ML00003771,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:16.905417
29416,validation_extract,ML00003664_frag_0,ML00003664,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:16.960131
29417,validation_extract,ML00003664_frag_1,ML00003664,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:16.960346
29418,validation_extract,ML00003664_frag_2,ML00003664,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.960619
29419,validation_extract,ML00003664_frag_3,ML00003664,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:16.960951
29420,validation_extract,ML00003664_frag_4,ML00003664,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.961164
29421,validation_extract,ML00003664_frag_5,ML00003664,,12,[12*]CCN1CCCCCCC1,*CCN1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:16.961482
29422,validation_extract,ML00003664_frag_6,ML00003664,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:16.962021
29423,validation_extract,ML00003664_frag_7,ML00003664,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:16.962257
29424,validation_extract,ML00003664_frag_8,ML00003664,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:16.962454
29425,validation_extract,ML00009075_frag_0,ML00009075,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:17.020729
29426,validation_extract,ML00009075_frag_1,ML00009075,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.021045
29427,validation_extract,ML00009075_frag_2,ML00009075,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.021358
29428,validation_extract,ML00009075_frag_3,ML00009075,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.021873
29429,validation_extract,ML00009075_frag_4,ML00009075,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.022074
29430,validation_extract,ML00009075_frag_5,ML00009075,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.022267
29431,validation_extract,ML00009075_frag_6,ML00009075,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.022771
29432,validation_extract,ML00009075_frag_7,ML00009075,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.023068
29433,validation_extract,ML00003384_frag_0,ML00003384,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:17.081271
29434,validation_extract,ML00003384_frag_1,ML00003384,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.081521
29435,validation_extract,ML00003384_frag_2,ML00003384,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.081739
29436,validation_extract,ML00003384_frag_3,ML00003384,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.081956
29437,validation_extract,ML00003384_frag_4,ML00003384,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.082162
29438,validation_extract,ML00003384_frag_5,ML00003384,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.082363
29439,validation_extract,ML00003384_frag_6,ML00003384,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.082559
29440,validation_extract,ML00003384_frag_7,ML00003384,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.082760
29441,validation_extract,ML00002919_frag_0,ML00002919,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.172077
29442,validation_extract,ML00002919_frag_1,ML00002919,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:17.172502
29443,validation_extract,ML00002919_frag_2,ML00002919,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.172749
29444,validation_extract,ML00002919_frag_3,ML00002919,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:17.173078
29445,validation_extract,ML00002919_frag_4,ML00002919,,13,[13*]O[C@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.173773
29446,validation_extract,ML00002919_frag_5,ML00002919,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.174042
29447,validation_extract,ML00002919_frag_6,ML00002919,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.174261
29448,validation_extract,ML00006433_frag_0,ML00006433,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:17.290636
29449,validation_extract,ML00006433_frag_1,ML00006433,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:17.291086
29450,validation_extract,ML00006433_frag_2,ML00006433,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.291338
29451,validation_extract,ML00006433_frag_3,ML00006433,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.291650
29452,validation_extract,ML00006433_frag_4,ML00006433,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.291899
29453,validation_extract,ML00006433_frag_5,ML00006433,,12,[12*]CCN1C[C@H](C)C[C@H](C)C1,*CCN1C[C@H](C)C[C@H](C)C1,True,1,True,SINGLE,2026-03-19 06:58:17.292269
29454,validation_extract,ML00006433_frag_6,ML00006433,,13,[13*]OC1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*OC1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.292660
29455,validation_extract,ML00006433_frag_7,ML00006433,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.292891
29456,validation_extract,ML00006433_frag_8,ML00006433,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.293115
29457,validation_extract,ML00004382_frag_0,ML00004382,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:17.346003
29458,validation_extract,ML00004382_frag_1,ML00004382,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:17.346449
29459,validation_extract,ML00004382_frag_2,ML00004382,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.346699
29460,validation_extract,ML00004382_frag_3,ML00004382,,9,[9*]=NOCc1ccc(F)cc1,*=NOCc1ccc(F)cc1,True,1,True,DOUBLE,2026-03-19 06:58:17.347071
29461,validation_extract,ML00004382_frag_4,ML00004382,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.347310
29462,validation_extract,ML00004382_frag_5,ML00004382,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:17.347645
29463,validation_extract,ML00004382_frag_6,ML00004382,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.348036
29464,validation_extract,ML00004382_frag_7,ML00004382,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.348272
29465,validation_extract,ML00004382_frag_8,ML00004382,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.348511
29466,validation_extract,ML00006382_frag_0,ML00006382,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:17.401327
29467,validation_extract,ML00006382_frag_1,ML00006382,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:17.401720
29468,validation_extract,ML00006382_frag_2,ML00006382,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.401965
29469,validation_extract,ML00006382_frag_3,ML00006382,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.402199
29470,validation_extract,ML00006382_frag_4,ML00006382,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.402425
29471,validation_extract,ML00006382_frag_5,ML00006382,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:17.402676
29472,validation_extract,ML00006382_frag_6,ML00006382,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:17.403133
29473,validation_extract,ML00006382_frag_7,ML00006382,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.403362
29474,validation_extract,ML00006382_frag_8,ML00006382,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.403584
29475,validation_extract,ML00009407_frag_0,ML00009407,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.455131
29476,validation_extract,ML00009407_frag_1,ML00009407,,4,[4*]CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:17.455526
29477,validation_extract,ML00009407_frag_2,ML00009407,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.455752
29478,validation_extract,ML00009407_frag_3,ML00009407,,10,[10*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:17.455966
29479,validation_extract,ML00009407_frag_4,ML00009407,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.456164
29480,validation_extract,ML00009407_frag_5,ML00009407,,13,[13*]O[C@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.456548
29481,validation_extract,ML00009407_frag_6,ML00009407,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.456747
29482,validation_extract,ML00002676_frag_0,ML00002676,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.501203
29483,validation_extract,ML00002676_frag_1,ML00002676,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.501432
29484,validation_extract,ML00002676_frag_2,ML00002676,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.501645
29485,validation_extract,ML00002676_frag_3,ML00002676,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:17.501878
29486,validation_extract,ML00002676_frag_4,ML00002676,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.502418
29487,validation_extract,ML00002676_frag_5,ML00002676,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.502645
29488,validation_extract,ML00002676_frag_6,ML00002676,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:17.502883
29489,validation_extract,ML00001206_frag_0,ML00001206,CHEMBL554564,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:17.547245
29490,validation_extract,ML00001206_frag_1,ML00001206,CHEMBL554564,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.547497
29491,validation_extract,ML00001206_frag_2,ML00001206,CHEMBL554564,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.547685
29492,validation_extract,ML00001206_frag_3,ML00001206,CHEMBL554564,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.547868
29493,validation_extract,ML00001206_frag_4,ML00001206,CHEMBL554564,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.548048
29494,validation_extract,ML00001206_frag_5,ML00001206,CHEMBL554564,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.548224
29495,validation_extract,ML00001206_frag_6,ML00001206,CHEMBL554564,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.548396
29496,validation_extract,ML00001206_frag_7,ML00001206,CHEMBL554564,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.548573
29497,validation_extract,ML00003423_frag_0,ML00003423,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OCCC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OCCC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:17.595022
29498,validation_extract,ML00003423_frag_1,ML00003423,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.595257
29499,validation_extract,ML00003423_frag_2,ML00003423,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.595470
29500,validation_extract,ML00003423_frag_3,ML00003423,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.595663
29501,validation_extract,ML00003423_frag_4,ML00003423,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.595858
29502,validation_extract,ML00003423_frag_5,ML00003423,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.596048
29503,validation_extract,ML00003423_frag_6,ML00003423,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.596234
29504,validation_extract,ML00003423_frag_7,ML00003423,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.596437
29505,validation_extract,ML00008910_frag_0,ML00008910,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:17.644008
29506,validation_extract,ML00008910_frag_1,ML00008910,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.644209
29507,validation_extract,ML00008910_frag_2,ML00008910,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.644396
29508,validation_extract,ML00008910_frag_3,ML00008910,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.644578
29509,validation_extract,ML00008910_frag_4,ML00008910,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.644754
29510,validation_extract,ML00008910_frag_5,ML00008910,,12,[12*]CCN1CC(O)C1,*CCN1CC(O)C1,True,1,True,SINGLE,2026-03-19 06:58:17.645014
29511,validation_extract,ML00008910_frag_6,ML00008910,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.645346
29512,validation_extract,ML00008910_frag_7,ML00008910,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.645529
29513,validation_extract,ML00008910_frag_8,ML00008910,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.645704
29514,validation_extract,ML00002717_frag_0,ML00002717,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:17.695845
29515,validation_extract,ML00002717_frag_1,ML00002717,,4,[4*]COS(=O)(=O)c1ccccc1,*COS(=O)(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:17.696207
29516,validation_extract,ML00002717_frag_2,ML00002717,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.696418
29517,validation_extract,ML00002717_frag_3,ML00002717,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.696611
29518,validation_extract,ML00002717_frag_4,ML00002717,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:17.696925
29519,validation_extract,ML00002717_frag_5,ML00002717,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:17.697253
29520,validation_extract,ML00002717_frag_6,ML00002717,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.697467
29521,validation_extract,ML00002717_frag_7,ML00002717,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.697669
29522,validation_extract,ML00008911_frag_0,ML00008911,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:17.745960
29523,validation_extract,ML00008911_frag_1,ML00008911,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.746156
29524,validation_extract,ML00008911_frag_2,ML00008911,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.746338
29525,validation_extract,ML00008911_frag_3,ML00008911,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.746519
29526,validation_extract,ML00008911_frag_4,ML00008911,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.746695
29527,validation_extract,ML00008911_frag_5,ML00008911,,12,[12*]CCN1CCC1,*CCN1CCC1,True,1,True,SINGLE,2026-03-19 06:58:17.746942
29528,validation_extract,ML00008911_frag_6,ML00008911,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.747273
29529,validation_extract,ML00008911_frag_7,ML00008911,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.747457
29530,validation_extract,ML00008911_frag_8,ML00008911,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.747635
29531,validation_extract,ML00003250_frag_0,ML00003250,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.819047
29532,validation_extract,ML00003250_frag_1,ML00003250,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:17.819352
29533,validation_extract,ML00003250_frag_2,ML00003250,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.819577
29534,validation_extract,ML00003250_frag_3,ML00003250,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:17.819818
29535,validation_extract,ML00003250_frag_4,ML00003250,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.820364
29536,validation_extract,ML00003250_frag_5,ML00003250,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.820606
29537,validation_extract,ML00003250_frag_6,ML00003250,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:17.820857
29538,validation_extract,ML00007281_frag_0,ML00007281,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.876857
29539,validation_extract,ML00007281_frag_1,ML00007281,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:17.877233
29540,validation_extract,ML00007281_frag_2,ML00007281,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:17.877436
29541,validation_extract,ML00007281_frag_3,ML00007281,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.877740
29542,validation_extract,ML00007281_frag_4,ML00007281,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.877992
29543,validation_extract,ML00007281_frag_5,ML00007281,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:17.878179
29544,validation_extract,ML00007281_frag_6,ML00007281,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.878343
29545,validation_extract,ML00007054_frag_0,ML00007054,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.935437
29546,validation_extract,ML00007054_frag_1,ML00007054,,6,[6*]NS(=O)(=O)c1ccccc1Cl,*NS(=O)(=O)c1ccccc1Cl,True,1,True,SINGLE,2026-03-19 06:58:17.935926
29547,validation_extract,ML00001401_frag_0,ML00001401,CHEMBL3244597,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.985147
29548,validation_extract,ML00001401_frag_1,ML00001401,CHEMBL3244597,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:17.985448
29549,validation_extract,ML00001401_frag_2,ML00001401,CHEMBL3244597,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:17.985864
29550,validation_extract,ML00001401_frag_3,ML00001401,CHEMBL3244597,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:17.986146
29551,validation_extract,ML00001401_frag_4,ML00001401,CHEMBL3244597,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:17.986914
29552,validation_extract,ML00001401_frag_5,ML00001401,CHEMBL3244597,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:17.987177
29553,validation_extract,ML00001401_frag_6,ML00001401,CHEMBL3244597,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:17.987427
29554,validation_extract,ML00010965_frag_0,ML00010965,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.036049
29555,validation_extract,ML00010965_frag_1,ML00010965,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.036275
29556,validation_extract,ML00010965_frag_2,ML00010965,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.036482
29557,validation_extract,ML00010965_frag_3,ML00010965,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.036679
29558,validation_extract,ML00010965_frag_4,ML00010965,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.036863
29559,validation_extract,ML00010965_frag_5,ML00010965,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:18.037074
29560,validation_extract,ML00010965_frag_6,ML00010965,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.037449
29561,validation_extract,ML00010965_frag_7,ML00010965,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.037640
29562,validation_extract,ML00010965_frag_8,ML00010965,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.037827
29563,validation_extract,ML00009893_frag_0,ML00009893,,3,[3*][C@@H](C)/C=C(\C)C1=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)/C=C(\C)C1=C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:18.094926
29564,validation_extract,ML00009893_frag_1,ML00009893,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.095156
29565,validation_extract,ML00009893_frag_2,ML00009893,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.095355
29566,validation_extract,ML00009893_frag_3,ML00009893,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.095547
29567,validation_extract,ML00009893_frag_4,ML00009893,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.095729
29568,validation_extract,ML00009893_frag_5,ML00009893,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.095917
29569,validation_extract,ML00009893_frag_6,ML00009893,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.096099
29570,validation_extract,ML00009893_frag_7,ML00009893,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.096298
29571,validation_extract,ML00008951_frag_0,ML00008951,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:18.143058
29572,validation_extract,ML00008951_frag_1,ML00008951,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.143270
29573,validation_extract,ML00008951_frag_2,ML00008951,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.143470
29574,validation_extract,ML00008951_frag_3,ML00008951,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.143667
29575,validation_extract,ML00008951_frag_4,ML00008951,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.143848
29576,validation_extract,ML00008951_frag_5,ML00008951,,13,[13*]CC(=O)OC,*CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:18.144077
29577,validation_extract,ML00004663_frag_0,ML00004663,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.184896
29578,validation_extract,ML00004663_frag_1,ML00004663,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:18.185328
29579,validation_extract,ML00004663_frag_2,ML00004663,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.185573
29580,validation_extract,ML00004663_frag_3,ML00004663,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.185820
29581,validation_extract,ML00004663_frag_4,ML00004663,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.186044
29582,validation_extract,ML00004663_frag_5,ML00004663,,12,[12*]CCOc1cccc(Oc2ccccc2)c1,*CCOc1cccc(Oc2ccccc2)c1,True,1,True,SINGLE,2026-03-19 06:58:18.186477
29583,validation_extract,ML00004663_frag_6,ML00004663,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.186867
29584,validation_extract,ML00004663_frag_7,ML00004663,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.187114
29585,validation_extract,ML00004663_frag_8,ML00004663,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.187340
29586,validation_extract,ML00007691_frag_0,ML00007691,,3,[3*]/C(=C/c1csc(C)n1)CO,*/C(=C/c1csc(C)n1)CO,True,1,True,SINGLE,2026-03-19 06:58:18.237929
29587,validation_extract,ML00007691_frag_1,ML00007691,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.238145
29588,validation_extract,ML00007691_frag_2,ML00007691,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.238327
29589,validation_extract,ML00007691_frag_3,ML00007691,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.238498
29590,validation_extract,ML00007691_frag_4,ML00007691,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.238665
29591,validation_extract,ML00007691_frag_5,ML00007691,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.238831
29592,validation_extract,ML00007691_frag_6,ML00007691,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.238993
29593,validation_extract,ML00007691_frag_7,ML00007691,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.239155
29594,validation_extract,ML00000173_frag_0,ML00000173,CHEMBL194867,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:18.289551
29595,validation_extract,ML00000173_frag_1,ML00000173,CHEMBL194867,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.289764
29596,validation_extract,ML00000173_frag_2,ML00000173,CHEMBL194867,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.289941
29597,validation_extract,ML00000173_frag_3,ML00000173,CHEMBL194867,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.290112
29598,validation_extract,ML00000173_frag_4,ML00000173,CHEMBL194867,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.290281
29599,validation_extract,ML00000173_frag_5,ML00000173,CHEMBL194867,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.290447
29600,validation_extract,ML00000173_frag_6,ML00000173,CHEMBL194867,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.290607
29601,validation_extract,ML00000173_frag_7,ML00000173,CHEMBL194867,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.290767
29602,validation_extract,ML00002740_frag_0,ML00002740,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.357364
29603,validation_extract,ML00002740_frag_1,ML00002740,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.357596
29604,validation_extract,ML00002740_frag_2,ML00002740,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.357816
29605,validation_extract,ML00002740_frag_3,ML00002740,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:18.358055
29606,validation_extract,ML00002740_frag_4,ML00002740,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.358622
29607,validation_extract,ML00002740_frag_5,ML00002740,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.358858
29608,validation_extract,ML00002740_frag_6,ML00002740,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:18.359108
29609,validation_extract,ML00008122_frag_0,ML00008122,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.407145
29610,validation_extract,ML00008122_frag_1,ML00008122,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.407427
29611,validation_extract,ML00008122_frag_2,ML00008122,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.407651
29612,validation_extract,ML00004389_frag_0,ML00004389,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.476062
29613,validation_extract,ML00004389_frag_1,ML00004389,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:18.476562
29614,validation_extract,ML00004389_frag_2,ML00004389,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.476846
29615,validation_extract,ML00004389_frag_3,ML00004389,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.477109
29616,validation_extract,ML00004389_frag_4,ML00004389,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.477360
29617,validation_extract,ML00004389_frag_5,ML00004389,,12,[12*]CCNc1ccc(OC(C)=O)cc1,*CCNc1ccc(OC(C)=O)cc1,True,1,True,SINGLE,2026-03-19 06:58:18.477769
29618,validation_extract,ML00004389_frag_6,ML00004389,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.478308
29619,validation_extract,ML00004389_frag_7,ML00004389,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.478575
29620,validation_extract,ML00004389_frag_8,ML00004389,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.478823
29621,validation_extract,ML00002729_frag_0,ML00002729,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.552826
29622,validation_extract,ML00002729_frag_1,ML00002729,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.553088
29623,validation_extract,ML00002729_frag_2,ML00002729,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.553310
29624,validation_extract,ML00002729_frag_3,ML00002729,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:18.553561
29625,validation_extract,ML00002729_frag_4,ML00002729,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2CO[C@H](C)[C@@H](OC(=O)CC(C)C)[C@]2(C)O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2CO[C@H](C)[C@@H](OC(=O)CC(C)C)[C@]2(C)O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.554133
29626,validation_extract,ML00002729_frag_5,ML00002729,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.554374
29627,validation_extract,ML00002729_frag_6,ML00002729,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:18.554641
29628,validation_extract,ML00009196_frag_0,ML00009196,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.598830
29629,validation_extract,ML00009196_frag_1,ML00009196,,4,[4*]COCC=C,*COCC=C,True,1,True,SINGLE,2026-03-19 06:58:18.599080
29630,validation_extract,ML00009196_frag_2,ML00009196,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.599272
29631,validation_extract,ML00009196_frag_3,ML00009196,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.599456
29632,validation_extract,ML00009196_frag_4,ML00009196,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.599634
29633,validation_extract,ML00009196_frag_5,ML00009196,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:18.599825
29634,validation_extract,ML00009196_frag_6,ML00009196,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.600175
29635,validation_extract,ML00009196_frag_7,ML00009196,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.600363
29636,validation_extract,ML00009196_frag_8,ML00009196,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.600535
29637,validation_extract,ML00005771_frag_0,ML00005771,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.650813
29638,validation_extract,ML00005771_frag_1,ML00005771,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:18.651237
29639,validation_extract,ML00005771_frag_2,ML00005771,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.651463
29640,validation_extract,ML00005771_frag_3,ML00005771,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.651690
29641,validation_extract,ML00005771_frag_4,ML00005771,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.651902
29642,validation_extract,ML00005771_frag_5,ML00005771,,12,[12*]CCOc1cccnc1,*CCOc1cccnc1,True,1,True,SINGLE,2026-03-19 06:58:18.652226
29643,validation_extract,ML00005771_frag_6,ML00005771,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.652617
29644,validation_extract,ML00005771_frag_7,ML00005771,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.652832
29645,validation_extract,ML00005771_frag_8,ML00005771,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.653051
29646,validation_extract,ML00000901_frag_0,ML00000901,CHEMBL533772,3,[3*]C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:18.703970
29647,validation_extract,ML00000901_frag_1,ML00000901,CHEMBL533772,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.704202
29648,validation_extract,ML00000901_frag_2,ML00000901,CHEMBL533772,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.704396
29649,validation_extract,ML00000901_frag_3,ML00000901,CHEMBL533772,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.704585
29650,validation_extract,ML00000901_frag_4,ML00000901,CHEMBL533772,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.704768
29651,validation_extract,ML00000901_frag_5,ML00000901,CHEMBL533772,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.704949
29652,validation_extract,ML00000901_frag_6,ML00000901,CHEMBL533772,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.705129
29653,validation_extract,ML00000901_frag_7,ML00000901,CHEMBL533772,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.705321
29654,validation_extract,ML00001305_frag_0,ML00001305,CHEMBL1436846,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.754371
29655,validation_extract,ML00001305_frag_1,ML00001305,CHEMBL1436846,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.754621
29656,validation_extract,ML00001305_frag_2,ML00001305,CHEMBL1436846,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.754840
29657,validation_extract,ML00001305_frag_3,ML00001305,CHEMBL1436846,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:18.755086
29658,validation_extract,ML00001305_frag_4,ML00001305,CHEMBL1436846,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.755642
29659,validation_extract,ML00001305_frag_5,ML00001305,CHEMBL1436846,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.755879
29660,validation_extract,ML00001305_frag_6,ML00001305,CHEMBL1436846,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:18.756137
29661,validation_extract,ML00002309_frag_0,ML00002309,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.801772
29662,validation_extract,ML00002309_frag_1,ML00002309,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.802005
29663,validation_extract,ML00002309_frag_2,ML00002309,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.802225
29664,validation_extract,ML00002309_frag_3,ML00002309,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:18.802475
29665,validation_extract,ML00002309_frag_4,ML00002309,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.803052
29666,validation_extract,ML00002309_frag_5,ML00002309,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.803286
29667,validation_extract,ML00002309_frag_6,ML00002309,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:18.803536
29668,validation_extract,ML00006530_frag_0,ML00006530,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.848419
29669,validation_extract,ML00006530_frag_1,ML00006530,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:18.848839
29670,validation_extract,ML00006530_frag_2,ML00006530,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.849069
29671,validation_extract,ML00006530_frag_3,ML00006530,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.849290
29672,validation_extract,ML00006530_frag_4,ML00006530,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.849500
29673,validation_extract,ML00006530_frag_5,ML00006530,,12,[12*]CCOCCc1ccccc1,*CCOCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:18.849840
29674,validation_extract,ML00006530_frag_6,ML00006530,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.850214
29675,validation_extract,ML00006530_frag_7,ML00006530,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.850430
29676,validation_extract,ML00006530_frag_8,ML00006530,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.850638
29677,validation_extract,ML00009077_frag_0,ML00009077,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)C(O)C(C)C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)C(O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:18.908748
29678,validation_extract,ML00009077_frag_1,ML00009077,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.908939
29679,validation_extract,ML00009077_frag_2,ML00009077,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.909133
29680,validation_extract,ML00009077_frag_3,ML00009077,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.909305
29681,validation_extract,ML00009077_frag_4,ML00009077,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.909466
29682,validation_extract,ML00009077_frag_5,ML00009077,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.909625
29683,validation_extract,ML00009077_frag_6,ML00009077,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.909785
29684,validation_extract,ML00009077_frag_7,ML00009077,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:18.909967
29685,validation_extract,ML00010941_frag_0,ML00010941,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:18.963037
29686,validation_extract,ML00010941_frag_1,ML00010941,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.963231
29687,validation_extract,ML00010941_frag_2,ML00010941,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.963420
29688,validation_extract,ML00010941_frag_3,ML00010941,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:18.963602
29689,validation_extract,ML00010941_frag_4,ML00010941,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.963775
29690,validation_extract,ML00010941_frag_5,ML00010941,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:18.963972
29691,validation_extract,ML00010941_frag_6,ML00010941,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:18.964299
29692,validation_extract,ML00010941_frag_7,ML00010941,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:18.964477
29693,validation_extract,ML00010941_frag_8,ML00010941,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:18.964649
29694,validation_extract,ML00003888_frag_0,ML00003888,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.014879
29695,validation_extract,ML00003888_frag_1,ML00003888,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.015136
29696,validation_extract,ML00003888_frag_2,ML00003888,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.015354
29697,validation_extract,ML00003888_frag_3,ML00003888,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.015586
29698,validation_extract,ML00003888_frag_4,ML00003888,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.016119
29699,validation_extract,ML00003888_frag_5,ML00003888,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.016349
29700,validation_extract,ML00003888_frag_6,ML00003888,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:19.016588
29701,validation_extract,ML00000475_frag_0,ML00000475,CHEMBL1354988,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:19.078703
29702,validation_extract,ML00000475_frag_1,ML00000475,CHEMBL1354988,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:19.079083
29703,validation_extract,ML00000475_frag_2,ML00000475,CHEMBL1354988,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.079312
29704,validation_extract,ML00000475_frag_3,ML00000475,CHEMBL1354988,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.079533
29705,validation_extract,ML00000475_frag_4,ML00000475,CHEMBL1354988,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.079749
29706,validation_extract,ML00000475_frag_5,ML00000475,CHEMBL1354988,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:19.080070
29707,validation_extract,ML00000475_frag_6,ML00000475,CHEMBL1354988,13,[13*]O[C@@H]1OC(C)C(O)C(N(C)C)C1O,*O[C@@H]1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:19.080435
29708,validation_extract,ML00000475_frag_7,ML00000475,CHEMBL1354988,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.080654
29709,validation_extract,ML00000475_frag_8,ML00000475,CHEMBL1354988,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.080865
29710,validation_extract,ML00002293_frag_0,ML00002293,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.131576
29711,validation_extract,ML00002293_frag_1,ML00002293,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.131839
29712,validation_extract,ML00002293_frag_2,ML00002293,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.132055
29713,validation_extract,ML00002293_frag_3,ML00002293,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.132297
29714,validation_extract,ML00002293_frag_4,ML00002293,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.132859
29715,validation_extract,ML00002293_frag_5,ML00002293,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.133093
29716,validation_extract,ML00002293_frag_6,ML00002293,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:19.133339
29717,validation_extract,ML00000303_frag_0,ML00000303,CHEMBL1326015,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.177225
29718,validation_extract,ML00000303_frag_1,ML00000303,CHEMBL1326015,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.177448
29719,validation_extract,ML00000303_frag_2,ML00000303,CHEMBL1326015,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.177653
29720,validation_extract,ML00000303_frag_3,ML00000303,CHEMBL1326015,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.177884
29721,validation_extract,ML00000303_frag_4,ML00000303,CHEMBL1326015,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.178438
29722,validation_extract,ML00000303_frag_5,ML00000303,CHEMBL1326015,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.178672
29723,validation_extract,ML00000303_frag_6,ML00000303,CHEMBL1326015,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:19.178909
29724,validation_extract,ML00005436_frag_0,ML00005436,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:19.236605
29725,validation_extract,ML00005436_frag_1,ML00005436,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:19.237060
29726,validation_extract,ML00005436_frag_2,ML00005436,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.237328
29727,validation_extract,ML00005436_frag_3,ML00005436,,9,[9*]=NOCCCCc1ccc2ncccc2c1,*=NOCCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:19.237789
29728,validation_extract,ML00005436_frag_4,ML00005436,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.238048
29729,validation_extract,ML00005436_frag_5,ML00005436,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:19.238402
29730,validation_extract,ML00005436_frag_6,ML00005436,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.238810
29731,validation_extract,ML00005436_frag_7,ML00005436,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.239063
29732,validation_extract,ML00005436_frag_8,ML00005436,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.239309
29733,validation_extract,ML00009406_frag_0,ML00009406,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.302582
29734,validation_extract,ML00009406_frag_1,ML00009406,,4,[4*]CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:19.303373
29735,validation_extract,ML00009406_frag_2,ML00009406,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.303659
29736,validation_extract,ML00009406_frag_3,ML00009406,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.303876
29737,validation_extract,ML00009406_frag_4,ML00009406,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.304068
29738,validation_extract,ML00009406_frag_5,ML00009406,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.304261
29739,validation_extract,ML00009406_frag_6,ML00009406,,13,[13*]O[C@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.304687
29740,validation_extract,ML00009406_frag_7,ML00009406,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.304897
29741,validation_extract,ML00009284_frag_0,ML00009284,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:19.357651
29742,validation_extract,ML00009284_frag_1,ML00009284,,4,[4*]COC(=O)NCC=C,*COC(=O)NCC=C,True,1,True,SINGLE,2026-03-19 06:58:19.358543
29743,validation_extract,ML00009284_frag_2,ML00009284,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.359168
29744,validation_extract,ML00009284_frag_3,ML00009284,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.359715
29745,validation_extract,ML00009284_frag_4,ML00009284,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.360146
29746,validation_extract,ML00009284_frag_5,ML00009284,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:19.360598
29747,validation_extract,ML00009284_frag_6,ML00009284,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.361381
29748,validation_extract,ML00009284_frag_7,ML00009284,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.361813
29749,validation_extract,ML00009284_frag_8,ML00009284,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.362218
29750,validation_extract,ML00004119_frag_0,ML00004119,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.419920
29751,validation_extract,ML00004119_frag_1,ML00004119,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:19.420229
29752,validation_extract,ML00004119_frag_2,ML00004119,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.420465
29753,validation_extract,ML00004119_frag_3,ML00004119,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.420713
29754,validation_extract,ML00004119_frag_4,ML00004119,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.421267
29755,validation_extract,ML00004119_frag_5,ML00004119,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.421504
29756,validation_extract,ML00004119_frag_6,ML00004119,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:19.421756
29757,validation_extract,ML00005793_frag_0,ML00005793,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.469931
29758,validation_extract,ML00005793_frag_1,ML00005793,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:19.470365
29759,validation_extract,ML00005793_frag_2,ML00005793,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.470612
29760,validation_extract,ML00005793_frag_3,ML00005793,,12,[12*]C(=C)C=O,*C(=C)C=O,True,1,True,SINGLE,2026-03-19 06:58:19.470879
29761,validation_extract,ML00005793_frag_4,ML00005793,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.471400
29762,validation_extract,ML00005793_frag_5,ML00005793,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.471643
29763,validation_extract,ML00005793_frag_6,ML00005793,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.471863
29764,validation_extract,ML00002036_frag_0,ML00002036,CHEMBL2425897,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:19.518655
29765,validation_extract,ML00002036_frag_1,ML00002036,CHEMBL2425897,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.518876
29766,validation_extract,ML00002036_frag_2,ML00002036,CHEMBL2425897,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.519065
29767,validation_extract,ML00002036_frag_3,ML00002036,CHEMBL2425897,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.519240
29768,validation_extract,ML00002036_frag_4,ML00002036,CHEMBL2425897,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.519418
29769,validation_extract,ML00002036_frag_5,ML00002036,CHEMBL2425897,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.519594
29770,validation_extract,ML00002036_frag_6,ML00002036,CHEMBL2425897,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.519769
29771,validation_extract,ML00002036_frag_7,ML00002036,CHEMBL2425897,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.519944
29772,validation_extract,ML00002036_frag_8,ML00002036,CHEMBL2425897,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.520112
29773,validation_extract,ML00002036_frag_9,ML00002036,CHEMBL2425897,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.520276
29774,validation_extract,ML00006710_frag_0,ML00006710,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1,*=NOC(=O)COc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:19.599123
29775,validation_extract,ML00001306_frag_0,ML00001306,CHEMBL1908336,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.651738
29776,validation_extract,ML00001306_frag_1,ML00001306,CHEMBL1908336,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.652131
29777,validation_extract,ML00001306_frag_2,ML00001306,CHEMBL1908336,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.652381
29778,validation_extract,ML00001306_frag_3,ML00001306,CHEMBL1908336,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.652800
29779,validation_extract,ML00001306_frag_4,ML00001306,CHEMBL1908336,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.653481
29780,validation_extract,ML00001306_frag_5,ML00001306,CHEMBL1908336,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.653751
29781,validation_extract,ML00001306_frag_6,ML00001306,CHEMBL1908336,15,[15*]C(=O)OCC,*C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:58:19.654039
29782,validation_extract,ML00008496_frag_0,ML00008496,,6,[6*]=NOCCCC,*=NOCCCC,True,1,True,DOUBLE,2026-03-19 06:58:19.712004
29783,validation_extract,ML00000149_frag_0,ML00000149,CHEMBL194426,3,[3*]/C(C)=C/c1ccc(C)cn1,*/C(C)=C/c1ccc(C)cn1,True,1,True,SINGLE,2026-03-19 06:58:19.758437
29784,validation_extract,ML00000149_frag_1,ML00000149,CHEMBL194426,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.758815
29785,validation_extract,ML00000149_frag_2,ML00000149,CHEMBL194426,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.759066
29786,validation_extract,ML00000149_frag_3,ML00000149,CHEMBL194426,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.759260
29787,validation_extract,ML00000149_frag_4,ML00000149,CHEMBL194426,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.759447
29788,validation_extract,ML00000149_frag_5,ML00000149,CHEMBL194426,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.759809
29789,validation_extract,ML00000149_frag_6,ML00000149,CHEMBL194426,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.760044
29790,validation_extract,ML00000149_frag_7,ML00000149,CHEMBL194426,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.760235
29791,validation_extract,ML00008798_frag_0,ML00008798,,3,[3*][C@@H](O)CC,*[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:58:19.816714
29792,validation_extract,ML00002311_frag_0,ML00002311,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.862732
29793,validation_extract,ML00002311_frag_1,ML00002311,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.863014
29794,validation_extract,ML00002311_frag_2,ML00002311,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.863250
29795,validation_extract,ML00002311_frag_3,ML00002311,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.863515
29796,validation_extract,ML00002311_frag_4,ML00002311,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.864115
29797,validation_extract,ML00002311_frag_5,ML00002311,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:19.864365
29798,validation_extract,ML00002311_frag_6,ML00002311,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:19.864629
29799,validation_extract,ML00003769_frag_0,ML00003769,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:19.924735
29800,validation_extract,ML00003769_frag_1,ML00003769,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:19.925188
29801,validation_extract,ML00003769_frag_2,ML00003769,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.925444
29802,validation_extract,ML00003769_frag_3,ML00003769,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.925874
29803,validation_extract,ML00003769_frag_4,ML00003769,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.926146
29804,validation_extract,ML00003769_frag_5,ML00003769,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:19.926399
29805,validation_extract,ML00003769_frag_6,ML00003769,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:19.927108
29806,validation_extract,ML00003769_frag_7,ML00003769,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.927340
29807,validation_extract,ML00003769_frag_8,ML00003769,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.927611
29808,validation_extract,ML00007493_frag_0,ML00007493,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:19.993626
29809,validation_extract,ML00007493_frag_1,ML00007493,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.994004
29810,validation_extract,ML00007493_frag_2,ML00007493,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.994221
29811,validation_extract,ML00007493_frag_3,ML00007493,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:19.994410
29812,validation_extract,ML00007493_frag_4,ML00007493,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.994602
29813,validation_extract,ML00007493_frag_5,ML00007493,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:19.994921
29814,validation_extract,ML00007493_frag_6,ML00007493,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:19.995104
29815,validation_extract,ML00008971_frag_0,ML00008971,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.051523
29816,validation_extract,ML00008971_frag_1,ML00008971,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.051994
29817,validation_extract,ML00008971_frag_2,ML00008971,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.052225
29818,validation_extract,ML00008971_frag_3,ML00008971,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:20.052465
29819,validation_extract,ML00008971_frag_4,ML00008971,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:20.053146
29820,validation_extract,ML00008971_frag_5,ML00008971,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:20.053399
29821,validation_extract,ML00008971_frag_6,ML00008971,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.053777
29822,validation_extract,ML00000001_frag_0,ML00000001,CHEMBL94657,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:20.113365
29823,validation_extract,ML00000001_frag_1,ML00000001,CHEMBL94657,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.113672
29824,validation_extract,ML00000001_frag_2,ML00000001,CHEMBL94657,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.113985
29825,validation_extract,ML00000001_frag_3,ML00000001,CHEMBL94657,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.114229
29826,validation_extract,ML00000001_frag_4,ML00000001,CHEMBL94657,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.114508
29827,validation_extract,ML00000001_frag_5,ML00000001,CHEMBL94657,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.114837
29828,validation_extract,ML00000001_frag_6,ML00000001,CHEMBL94657,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.115145
29829,validation_extract,ML00000001_frag_7,ML00000001,CHEMBL94657,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.115332
29830,validation_extract,ML00000001_frag_8,ML00000001,CHEMBL94657,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.115510
29831,validation_extract,ML00007689_frag_0,ML00007689,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:20.177317
29832,validation_extract,ML00007689_frag_1,ML00007689,,5,[5*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:58:20.177545
29833,validation_extract,ML00007689_frag_2,ML00007689,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.177944
29834,validation_extract,ML00007689_frag_3,ML00007689,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.178157
29835,validation_extract,ML00007689_frag_4,ML00007689,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.178343
29836,validation_extract,ML00007689_frag_5,ML00007689,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.178522
29837,validation_extract,ML00007689_frag_6,ML00007689,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.178817
29838,validation_extract,ML00007689_frag_7,ML00007689,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.179000
29839,validation_extract,ML00007689_frag_8,ML00007689,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.179172
29840,validation_extract,ML00007689_frag_9,ML00007689,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.179354
29841,validation_extract,ML00006629_frag_0,ML00006629,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:20.243229
29842,validation_extract,ML00006629_frag_1,ML00006629,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.243443
29843,validation_extract,ML00006629_frag_2,ML00006629,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.243632
29844,validation_extract,ML00006629_frag_3,ML00006629,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.243914
29845,validation_extract,ML00006629_frag_4,ML00006629,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.244100
29846,validation_extract,ML00006629_frag_5,ML00006629,,12,[12*][C@H](C)O,*[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:20.244305
29847,validation_extract,ML00006629_frag_6,ML00006629,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.244467
29848,validation_extract,ML00006629_frag_7,ML00006629,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.244624
29849,validation_extract,ML00006629_frag_8,ML00006629,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.244779
29850,validation_extract,ML00000360_frag_0,ML00000360,CHEMBL411694,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:20.314822
29851,validation_extract,ML00000360_frag_1,ML00000360,CHEMBL411694,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.315153
29852,validation_extract,ML00000360_frag_2,ML00000360,CHEMBL411694,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.315352
29853,validation_extract,ML00000360_frag_3,ML00000360,CHEMBL411694,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.315534
29854,validation_extract,ML00000360_frag_4,ML00000360,CHEMBL411694,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.315818
29855,validation_extract,ML00000360_frag_5,ML00000360,CHEMBL411694,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.316057
29856,validation_extract,ML00000360_frag_6,ML00000360,CHEMBL411694,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.316240
29857,validation_extract,ML00007188_frag_0,ML00007188,,3,[3*]/C(C)=C/c1csc(CC)n1,*/C(C)=C/c1csc(CC)n1,True,1,True,SINGLE,2026-03-19 06:58:20.367838
29858,validation_extract,ML00007188_frag_1,ML00007188,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.368078
29859,validation_extract,ML00007188_frag_2,ML00007188,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.368268
29860,validation_extract,ML00007188_frag_3,ML00007188,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.368447
29861,validation_extract,ML00007188_frag_4,ML00007188,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.368620
29862,validation_extract,ML00007188_frag_5,ML00007188,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.368791
29863,validation_extract,ML00007188_frag_6,ML00007188,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.368962
29864,validation_extract,ML00007188_frag_7,ML00007188,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.369131
29865,validation_extract,ML00009846_frag_0,ML00009846,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:20.427282
29866,validation_extract,ML00009846_frag_1,ML00009846,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:20.427545
29867,validation_extract,ML00009846_frag_2,ML00009846,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.427758
29868,validation_extract,ML00009846_frag_3,ML00009846,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.427956
29869,validation_extract,ML00009846_frag_4,ML00009846,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.428141
29870,validation_extract,ML00009846_frag_5,ML00009846,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.428327
29871,validation_extract,ML00009846_frag_6,ML00009846,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.428518
29872,validation_extract,ML00009846_frag_7,ML00009846,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:20.428718
29873,validation_extract,ML00004166_frag_0,ML00004166,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:20.491611
29874,validation_extract,ML00004166_frag_1,ML00004166,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.491855
29875,validation_extract,ML00004166_frag_2,ML00004166,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.492069
29876,validation_extract,ML00004166_frag_3,ML00004166,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.492277
29877,validation_extract,ML00004166_frag_4,ML00004166,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.492478
29878,validation_extract,ML00004166_frag_5,ML00004166,,12,[12*]CCN(CCCN(C)C)C(=O)CNC,*CCN(CCCN(C)C)C(=O)CNC,True,1,True,SINGLE,2026-03-19 06:58:20.492817
29879,validation_extract,ML00004166_frag_6,ML00004166,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:20.493212
29880,validation_extract,ML00004166_frag_7,ML00004166,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.493447
29881,validation_extract,ML00004166_frag_8,ML00004166,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.493664
29882,validation_extract,ML00007178_frag_0,ML00007178,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:20.553794
29883,validation_extract,ML00007178_frag_1,ML00007178,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.554032
29884,validation_extract,ML00007178_frag_2,ML00007178,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.554225
29885,validation_extract,ML00007178_frag_3,ML00007178,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.554408
29886,validation_extract,ML00007178_frag_4,ML00007178,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.554583
29887,validation_extract,ML00007178_frag_5,ML00007178,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.554761
29888,validation_extract,ML00007178_frag_6,ML00007178,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.554933
29889,validation_extract,ML00007178_frag_7,ML00007178,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.555103
29890,validation_extract,ML00007178_frag_8,ML00007178,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.555271
29891,validation_extract,ML00009091_frag_0,ML00009091,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](O)[C@H](C)[C@H](CC)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](O)[C@H](C)[C@H](CC)O1,True,1,True,SINGLE,2026-03-19 06:58:20.611225
29892,validation_extract,ML00009091_frag_1,ML00009091,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:20.611477
29893,validation_extract,ML00009091_frag_2,ML00009091,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.611695
29894,validation_extract,ML00009091_frag_3,ML00009091,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.611900
29895,validation_extract,ML00009091_frag_4,ML00009091,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.612085
29896,validation_extract,ML00009091_frag_5,ML00009091,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.612266
29897,validation_extract,ML00009091_frag_6,ML00009091,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.612443
29898,validation_extract,ML00009091_frag_7,ML00009091,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.612621
29899,validation_extract,ML00009602_frag_0,ML00009602,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:20.684499
29900,validation_extract,ML00009602_frag_1,ML00009602,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:20.684761
29901,validation_extract,ML00009602_frag_2,ML00009602,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.684976
29902,validation_extract,ML00009602_frag_3,ML00009602,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.685174
29903,validation_extract,ML00009602_frag_4,ML00009602,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.685363
29904,validation_extract,ML00009602_frag_5,ML00009602,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.685549
29905,validation_extract,ML00009602_frag_6,ML00009602,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.685735
29906,validation_extract,ML00009602_frag_7,ML00009602,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:20.685940
29907,validation_extract,ML00007276_frag_0,ML00007276,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.736191
29908,validation_extract,ML00007276_frag_1,ML00007276,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.736393
29909,validation_extract,ML00007276_frag_2,ML00007276,,4,[4*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:20.736580
29910,validation_extract,ML00007276_frag_3,ML00007276,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.736753
29911,validation_extract,ML00007276_frag_4,ML00007276,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.736934
29912,validation_extract,ML00003575_frag_0,ML00003575,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:20.787802
29913,validation_extract,ML00003575_frag_1,ML00003575,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:20.788035
29914,validation_extract,ML00003575_frag_2,ML00003575,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.788239
29915,validation_extract,ML00003575_frag_3,ML00003575,,9,[9*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:20.788590
29916,validation_extract,ML00003575_frag_4,ML00003575,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.788795
29917,validation_extract,ML00003575_frag_5,ML00003575,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:20.789019
29918,validation_extract,ML00003575_frag_6,ML00003575,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:20.789453
29919,validation_extract,ML00003575_frag_7,ML00003575,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.789661
29920,validation_extract,ML00003575_frag_8,ML00003575,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.789862
29921,validation_extract,ML00009525_frag_0,ML00009525,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:20.849441
29922,validation_extract,ML00009525_frag_1,ML00009525,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.849732
29923,validation_extract,ML00009525_frag_2,ML00009525,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.849975
29924,validation_extract,ML00009525_frag_3,ML00009525,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.850208
29925,validation_extract,ML00009525_frag_4,ML00009525,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.850421
29926,validation_extract,ML00009525_frag_5,ML00009525,,12,[12*]CCN1CCCCCC1,*CCN1CCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:20.850739
29927,validation_extract,ML00009525_frag_6,ML00009525,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:20.851108
29928,validation_extract,ML00009525_frag_7,ML00009525,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.851363
29929,validation_extract,ML00009525_frag_8,ML00009525,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.851604
29930,validation_extract,ML00004556_frag_0,ML00004556,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:20.916050
29931,validation_extract,ML00004556_frag_1,ML00004556,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:20.916602
29932,validation_extract,ML00004556_frag_2,ML00004556,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.916905
29933,validation_extract,ML00004556_frag_3,ML00004556,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.917186
29934,validation_extract,ML00004556_frag_4,ML00004556,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.917454
29935,validation_extract,ML00004556_frag_5,ML00004556,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:20.917922
29936,validation_extract,ML00004556_frag_6,ML00004556,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OCCC,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OCCC,True,1,True,SINGLE,2026-03-19 06:58:20.918850
29937,validation_extract,ML00004556_frag_7,ML00004556,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.919195
29938,validation_extract,ML00004556_frag_8,ML00004556,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.919492
29939,validation_extract,ML00004707_frag_0,ML00004707,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:20.986479
29940,validation_extract,ML00004707_frag_1,ML00004707,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:20.987121
29941,validation_extract,ML00004707_frag_2,ML00004707,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.987406
29942,validation_extract,ML00004707_frag_3,ML00004707,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:20.987676
29943,validation_extract,ML00004707_frag_4,ML00004707,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.987949
29944,validation_extract,ML00004707_frag_5,ML00004707,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:20.988375
29945,validation_extract,ML00004707_frag_6,ML00004707,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O/C=C\Cc2cnc3ccccc3c2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O/C=C\Cc2cnc3ccccc3c2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:20.989112
29946,validation_extract,ML00004707_frag_7,ML00004707,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:20.989379
29947,validation_extract,ML00004707_frag_8,ML00004707,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:20.989648
29948,validation_extract,ML00007642_frag_0,ML00007642,,6,[6*]=NOC(=O)C(C)(C)Oc1ccc(C)cc1,*=NOC(=O)C(C)(C)Oc1ccc(C)cc1,True,1,True,DOUBLE,2026-03-19 06:58:21.043576
29949,validation_extract,ML00006595_frag_0,ML00006595,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.080302
29950,validation_extract,ML00006595_frag_1,ML00006595,,6,[6*]NS(=O)(=O)c1ccc(C)cc1,*NS(=O)(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:58:21.080632
29951,validation_extract,ML00010946_frag_0,ML00010946,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.115108
29952,validation_extract,ML00010946_frag_1,ML00010946,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.115314
29953,validation_extract,ML00010946_frag_2,ML00010946,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.115503
29954,validation_extract,ML00010946_frag_3,ML00010946,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.115702
29955,validation_extract,ML00010946_frag_4,ML00010946,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.115886
29956,validation_extract,ML00010946_frag_5,ML00010946,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.116087
29957,validation_extract,ML00010946_frag_6,ML00010946,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.116422
29958,validation_extract,ML00010946_frag_7,ML00010946,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.116606
29959,validation_extract,ML00010946_frag_8,ML00010946,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.116783
29960,validation_extract,ML00010100_frag_0,ML00010100,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.167908
29961,validation_extract,ML00010100_frag_1,ML00010100,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.168120
29962,validation_extract,ML00010100_frag_2,ML00010100,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.168320
29963,validation_extract,ML00010100_frag_3,ML00010100,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.168505
29964,validation_extract,ML00010100_frag_4,ML00010100,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.168680
29965,validation_extract,ML00010100_frag_5,ML00010100,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.168865
29966,validation_extract,ML00010100_frag_6,ML00010100,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.169201
29967,validation_extract,ML00010100_frag_7,ML00010100,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.169382
29968,validation_extract,ML00010100_frag_8,ML00010100,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.169556
29969,validation_extract,ML00010788_frag_0,ML00010788,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.225475
29970,validation_extract,ML00010788_frag_1,ML00010788,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:21.225724
29971,validation_extract,ML00010788_frag_2,ML00010788,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.225929
29972,validation_extract,ML00010788_frag_3,ML00010788,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.226127
29973,validation_extract,ML00010788_frag_4,ML00010788,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.226311
29974,validation_extract,ML00010788_frag_5,ML00010788,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.226496
29975,validation_extract,ML00010788_frag_6,ML00010788,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.226844
29976,validation_extract,ML00010788_frag_7,ML00010788,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.227021
29977,validation_extract,ML00010788_frag_8,ML00010788,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.227181
29978,validation_extract,ML00007079_frag_0,ML00007079,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.275997
29979,validation_extract,ML00007079_frag_1,ML00007079,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.276168
29980,validation_extract,ML00007079_frag_2,ML00007079,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.276324
29981,validation_extract,ML00007079_frag_3,ML00007079,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.276476
29982,validation_extract,ML00007079_frag_4,ML00007079,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.276621
29983,validation_extract,ML00007079_frag_5,ML00007079,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.276774
29984,validation_extract,ML00007079_frag_6,ML00007079,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.276921
29985,validation_extract,ML00007079_frag_7,ML00007079,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.277066
29986,validation_extract,ML00002312_frag_0,ML00002312,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.333103
29987,validation_extract,ML00002312_frag_1,ML00002312,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.333328
29988,validation_extract,ML00002312_frag_2,ML00002312,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.333545
29989,validation_extract,ML00002312_frag_3,ML00002312,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.333871
29990,validation_extract,ML00002312_frag_4,ML00002312,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H]2O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H]2O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.334422
29991,validation_extract,ML00002312_frag_5,ML00002312,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:21.334660
29992,validation_extract,ML00002312_frag_6,ML00002312,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:21.334921
29993,validation_extract,ML00002037_frag_0,ML00002037,CHEMBL2425899,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:21.407107
29994,validation_extract,ML00002037_frag_1,ML00002037,CHEMBL2425899,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.407305
29995,validation_extract,ML00002037_frag_2,ML00002037,CHEMBL2425899,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.407479
29996,validation_extract,ML00002037_frag_3,ML00002037,CHEMBL2425899,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.407643
29997,validation_extract,ML00002037_frag_4,ML00002037,CHEMBL2425899,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.407805
29998,validation_extract,ML00002037_frag_5,ML00002037,CHEMBL2425899,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.407965
29999,validation_extract,ML00002037_frag_6,ML00002037,CHEMBL2425899,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.408126
30000,validation_extract,ML00002037_frag_7,ML00002037,CHEMBL2425899,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.408358
30001,validation_extract,ML00002037_frag_8,ML00002037,CHEMBL2425899,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.408617
30002,validation_extract,ML00002037_frag_9,ML00002037,CHEMBL2425899,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.408811
30003,validation_extract,ML00005234_frag_0,ML00005234,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.462519
30004,validation_extract,ML00005234_frag_1,ML00005234,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:21.462963
30005,validation_extract,ML00005234_frag_2,ML00005234,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.463221
30006,validation_extract,ML00005234_frag_3,ML00005234,,9,[9*]=NOCCCOc1ccc2ncccc2c1,*=NOCCCOc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:21.463685
30007,validation_extract,ML00005234_frag_4,ML00005234,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.463945
30008,validation_extract,ML00005234_frag_5,ML00005234,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:21.464307
30009,validation_extract,ML00005234_frag_6,ML00005234,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.464721
30010,validation_extract,ML00005234_frag_7,ML00005234,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.464983
30011,validation_extract,ML00005234_frag_8,ML00005234,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.465232
30012,validation_extract,ML00005485_frag_0,ML00005485,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.518554
30013,validation_extract,ML00005485_frag_1,ML00005485,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:21.518975
30014,validation_extract,ML00005485_frag_2,ML00005485,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.519213
30015,validation_extract,ML00005485_frag_3,ML00005485,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.519436
30016,validation_extract,ML00005485_frag_4,ML00005485,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.519655
30017,validation_extract,ML00005485_frag_5,ML00005485,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.519868
30018,validation_extract,ML00005485_frag_6,ML00005485,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.520363
30019,validation_extract,ML00005485_frag_7,ML00005485,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.520596
30020,validation_extract,ML00005485_frag_8,ML00005485,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.520809
30021,validation_extract,ML00009532_frag_0,ML00009532,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.572633
30022,validation_extract,ML00009532_frag_1,ML00009532,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.572841
30023,validation_extract,ML00009532_frag_2,ML00009532,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.573039
30024,validation_extract,ML00009532_frag_3,ML00009532,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.573246
30025,validation_extract,ML00009532_frag_4,ML00009532,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OCC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.573736
30026,validation_extract,ML00009532_frag_5,ML00009532,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:21.573962
30027,validation_extract,ML00009532_frag_6,ML00009532,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.574149
30028,validation_extract,ML00009837_frag_0,ML00009837,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.618490
30029,validation_extract,ML00009837_frag_1,ML00009837,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.618699
30030,validation_extract,ML00009837_frag_2,ML00009837,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.618891
30031,validation_extract,ML00009837_frag_3,ML00009837,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.619078
30032,validation_extract,ML00009837_frag_4,ML00009837,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.619260
30033,validation_extract,ML00009837_frag_5,ML00009837,,12,[12*]CCN1CCN(C)CC1,*CCN1CCN(C)CC1,True,1,True,SINGLE,2026-03-19 06:58:21.619549
30034,validation_extract,ML00009837_frag_6,ML00009837,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.619888
30035,validation_extract,ML00009837_frag_7,ML00009837,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.620083
30036,validation_extract,ML00009837_frag_8,ML00009837,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.620264
30037,validation_extract,ML00002329_frag_0,ML00002329,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.669479
30038,validation_extract,ML00002329_frag_1,ML00002329,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:21.669846
30039,validation_extract,ML00002329_frag_2,ML00002329,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.670076
30040,validation_extract,ML00002329_frag_3,ML00002329,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.670289
30041,validation_extract,ML00002329_frag_4,ML00002329,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.670496
30042,validation_extract,ML00002329_frag_5,ML00002329,,12,[12*]C/C=C/C(=O)OC,*C/C=C/C(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:21.670771
30043,validation_extract,ML00002329_frag_6,ML00002329,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:21.671109
30044,validation_extract,ML00002329_frag_7,ML00002329,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.671322
30045,validation_extract,ML00002329_frag_8,ML00002329,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.671522
30046,validation_extract,ML00005632_frag_0,ML00005632,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.728787
30047,validation_extract,ML00005632_frag_1,ML00005632,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:21.729079
30048,validation_extract,ML00005632_frag_2,ML00005632,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.729306
30049,validation_extract,ML00005632_frag_3,ML00005632,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.729544
30050,validation_extract,ML00005632_frag_4,ML00005632,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.729764
30051,validation_extract,ML00005632_frag_5,ML00005632,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:21.730195
30052,validation_extract,ML00005632_frag_6,ML00005632,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.730712
30053,validation_extract,ML00005632_frag_7,ML00005632,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.730948
30054,validation_extract,ML00005632_frag_8,ML00005632,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.731175
30055,validation_extract,ML00002623_frag_0,ML00002623,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.791276
30056,validation_extract,ML00002623_frag_1,ML00002623,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.791520
30057,validation_extract,ML00002623_frag_2,ML00002623,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.791734
30058,validation_extract,ML00002623_frag_3,ML00002623,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.791981
30059,validation_extract,ML00002623_frag_4,ML00002623,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.792523
30060,validation_extract,ML00002623_frag_5,ML00002623,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:21.792761
30061,validation_extract,ML00002623_frag_6,ML00002623,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:21.793135
30062,validation_extract,ML00003890_frag_0,ML00003890,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.847644
30063,validation_extract,ML00003890_frag_1,ML00003890,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.847943
30064,validation_extract,ML00003890_frag_2,ML00003890,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.848323
30065,validation_extract,ML00003890_frag_3,ML00003890,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.848603
30066,validation_extract,ML00003890_frag_4,ML00003890,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:21.849232
30067,validation_extract,ML00003890_frag_5,ML00003890,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:21.849504
30068,validation_extract,ML00003890_frag_6,ML00003890,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:21.849865
30069,validation_extract,ML00003786_frag_0,ML00003786,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:21.918945
30070,validation_extract,ML00003786_frag_1,ML00003786,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.919160
30071,validation_extract,ML00003786_frag_2,ML00003786,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.919349
30072,validation_extract,ML00003786_frag_3,ML00003786,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:21.919558
30073,validation_extract,ML00003786_frag_4,ML00003786,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.919848
30074,validation_extract,ML00003786_frag_5,ML00003786,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.920074
30075,validation_extract,ML00003786_frag_6,ML00003786,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.920627
30076,validation_extract,ML00003786_frag_7,ML00003786,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.920987
30077,validation_extract,ML00003786_frag_8,ML00003786,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.921217
30078,validation_extract,ML00002727_frag_0,ML00002727,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.982797
30079,validation_extract,ML00002727_frag_1,ML00002727,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:21.983094
30080,validation_extract,ML00002727_frag_2,ML00002727,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:21.983321
30081,validation_extract,ML00002727_frag_3,ML00002727,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:21.983597
30082,validation_extract,ML00002727_frag_4,ML00002727,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:21.984328
30083,validation_extract,ML00002727_frag_5,ML00002727,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:21.984601
30084,validation_extract,ML00002727_frag_6,ML00002727,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:21.985023
30085,validation_extract,ML00003679_frag_0,ML00003679,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.036479
30086,validation_extract,ML00003679_frag_1,ML00003679,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:22.037020
30087,validation_extract,ML00003679_frag_2,ML00003679,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.037250
30088,validation_extract,ML00003679_frag_3,ML00003679,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.037478
30089,validation_extract,ML00003679_frag_4,ML00003679,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.037685
30090,validation_extract,ML00003679_frag_5,ML00003679,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:22.037961
30091,validation_extract,ML00003679_frag_6,ML00003679,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.038359
30092,validation_extract,ML00003679_frag_7,ML00003679,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.038571
30093,validation_extract,ML00003679_frag_8,ML00003679,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.038778
30094,validation_extract,ML00006863_frag_0,ML00006863,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.111015
30095,validation_extract,ML00006863_frag_1,ML00006863,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:22.111206
30096,validation_extract,ML00006863_frag_2,ML00006863,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.111369
30097,validation_extract,ML00006863_frag_3,ML00006863,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.111531
30098,validation_extract,ML00006863_frag_4,ML00006863,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.111681
30099,validation_extract,ML00006863_frag_5,ML00006863,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.111834
30100,validation_extract,ML00006863_frag_6,ML00006863,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.111983
30101,validation_extract,ML00006863_frag_7,ML00006863,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.112132
30102,validation_extract,ML00006863_frag_8,ML00006863,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.112285
30103,validation_extract,ML00006211_frag_0,ML00006211,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.169412
30104,validation_extract,ML00006211_frag_1,ML00006211,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:22.169670
30105,validation_extract,ML00006211_frag_2,ML00006211,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.169909
30106,validation_extract,ML00006211_frag_3,ML00006211,,9,[9*]=NOCCCc1ccc2ncccc2c1,*=NOCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:22.170358
30107,validation_extract,ML00006211_frag_4,ML00006211,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.170589
30108,validation_extract,ML00006211_frag_5,ML00006211,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:22.171018
30109,validation_extract,ML00006211_frag_6,ML00006211,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.171424
30110,validation_extract,ML00006211_frag_7,ML00006211,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.171704
30111,validation_extract,ML00006211_frag_8,ML00006211,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.172061
30112,validation_extract,ML00008980_frag_0,ML00008980,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:22.248213
30113,validation_extract,ML00008980_frag_1,ML00008980,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:22.248491
30114,validation_extract,ML00008980_frag_2,ML00008980,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.248833
30115,validation_extract,ML00008980_frag_3,ML00008980,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.249095
30116,validation_extract,ML00008980_frag_4,ML00008980,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.249308
30117,validation_extract,ML00008980_frag_5,ML00008980,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.249507
30118,validation_extract,ML00008980_frag_6,ML00008980,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.249698
30119,validation_extract,ML00008980_frag_7,ML00008980,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:22.249885
30120,validation_extract,ML00005664_frag_0,ML00005664,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.312620
30121,validation_extract,ML00005664_frag_1,ML00005664,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:22.313286
30122,validation_extract,ML00005664_frag_2,ML00005664,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.313554
30123,validation_extract,ML00005664_frag_3,ML00005664,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.313807
30124,validation_extract,ML00005664_frag_4,ML00005664,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.314083
30125,validation_extract,ML00005664_frag_5,ML00005664,,12,[12*]CCOc1ccc(CO)cc1,*CCOc1ccc(CO)cc1,True,1,True,SINGLE,2026-03-19 06:58:22.314443
30126,validation_extract,ML00005664_frag_6,ML00005664,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.314964
30127,validation_extract,ML00005664_frag_7,ML00005664,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.315193
30128,validation_extract,ML00005664_frag_8,ML00005664,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.315418
30129,validation_extract,ML00004280_frag_0,ML00004280,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.375472
30130,validation_extract,ML00004280_frag_1,ML00004280,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.375875
30131,validation_extract,ML00004280_frag_2,ML00004280,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.376125
30132,validation_extract,ML00004280_frag_3,ML00004280,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:22.376364
30133,validation_extract,ML00004280_frag_4,ML00004280,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.376919
30134,validation_extract,ML00004280_frag_5,ML00004280,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:22.377146
30135,validation_extract,ML00004280_frag_6,ML00004280,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:22.377393
30136,validation_extract,ML00003827_frag_0,ML00003827,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.428581
30137,validation_extract,ML00003827_frag_1,ML00003827,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:22.429118
30138,validation_extract,ML00003827_frag_2,ML00003827,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.429343
30139,validation_extract,ML00003827_frag_3,ML00003827,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.429581
30140,validation_extract,ML00003827_frag_4,ML00003827,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.429933
30141,validation_extract,ML00003827_frag_5,ML00003827,,12,[12*]CCOC,*CCOC,True,1,True,SINGLE,2026-03-19 06:58:22.430211
30142,validation_extract,ML00003827_frag_6,ML00003827,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.430623
30143,validation_extract,ML00003827_frag_7,ML00003827,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.430845
30144,validation_extract,ML00003827_frag_8,ML00003827,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.431059
30145,validation_extract,ML00006252_frag_0,ML00006252,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.491263
30146,validation_extract,ML00006252_frag_1,ML00006252,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:22.491891
30147,validation_extract,ML00006252_frag_2,ML00006252,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.492164
30148,validation_extract,ML00006252_frag_3,ML00006252,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.492430
30149,validation_extract,ML00006252_frag_4,ML00006252,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.492690
30150,validation_extract,ML00006252_frag_5,ML00006252,,12,[12*]CCOC(C(F)(F)F)C(F)(F)F,*CCOC(C(F)(F)F)C(F)(F)F,True,1,True,SINGLE,2026-03-19 06:58:22.493202
30151,validation_extract,ML00006252_frag_6,ML00006252,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.493847
30152,validation_extract,ML00006252_frag_7,ML00006252,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.494123
30153,validation_extract,ML00006252_frag_8,ML00006252,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.494365
30154,validation_extract,ML00008979_frag_0,ML00008979,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:22.560776
30155,validation_extract,ML00008979_frag_1,ML00008979,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:22.561001
30156,validation_extract,ML00008979_frag_2,ML00008979,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.561200
30157,validation_extract,ML00008979_frag_3,ML00008979,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.561389
30158,validation_extract,ML00008979_frag_4,ML00008979,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.561568
30159,validation_extract,ML00008979_frag_5,ML00008979,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.561742
30160,validation_extract,ML00008979_frag_6,ML00008979,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.561915
30161,validation_extract,ML00008979_frag_7,ML00008979,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:22.562102
30162,validation_extract,ML00009638_frag_0,ML00009638,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.610716
30163,validation_extract,ML00009638_frag_1,ML00009638,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.610934
30164,validation_extract,ML00009638_frag_2,ML00009638,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.611144
30165,validation_extract,ML00009638_frag_3,ML00009638,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.611346
30166,validation_extract,ML00009638_frag_4,ML00009638,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.611539
30167,validation_extract,ML00009638_frag_5,ML00009638,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:22.611757
30168,validation_extract,ML00009638_frag_6,ML00009638,,13,[13*]O[C@H]1O[C@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@H](O[C@@H]2CC[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.612225
30169,validation_extract,ML00009638_frag_7,ML00009638,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.612431
30170,validation_extract,ML00009638_frag_8,ML00009638,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.612626
30171,validation_extract,ML00008850_frag_0,ML00008850,,3,[3*][C@@H](C)[C@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@@H](C)[C@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:22.668181
30172,validation_extract,ML00008850_frag_1,ML00008850,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.668401
30173,validation_extract,ML00008850_frag_2,ML00008850,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.668596
30174,validation_extract,ML00008850_frag_3,ML00008850,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.668797
30175,validation_extract,ML00007003_frag_0,ML00007003,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.727109
30176,validation_extract,ML00007003_frag_1,ML00007003,,6,[6*]NS(=O)(=O)c1ccccc1,*NS(=O)(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:22.727430
30177,validation_extract,ML00004456_frag_0,ML00004456,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.757968
30178,validation_extract,ML00004456_frag_1,ML00004456,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:22.758445
30179,validation_extract,ML00004456_frag_2,ML00004456,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.758717
30180,validation_extract,ML00004456_frag_3,ML00004456,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.758987
30181,validation_extract,ML00004456_frag_4,ML00004456,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.759242
30182,validation_extract,ML00004456_frag_5,ML00004456,,12,[12*]CCOc1ccc(OC)cc1,*CCOc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:58:22.759630
30183,validation_extract,ML00004456_frag_6,ML00004456,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.760175
30184,validation_extract,ML00004456_frag_7,ML00004456,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.760430
30185,validation_extract,ML00004456_frag_8,ML00004456,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.760676
30186,validation_extract,ML00007191_frag_0,ML00007191,,3,[3*]/C(C)=C/c1csc(CO)n1,*/C(C)=C/c1csc(CO)n1,True,1,True,SINGLE,2026-03-19 06:58:22.816408
30187,validation_extract,ML00007191_frag_1,ML00007191,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.816619
30188,validation_extract,ML00007191_frag_2,ML00007191,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.816804
30189,validation_extract,ML00007191_frag_3,ML00007191,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.816985
30190,validation_extract,ML00007191_frag_4,ML00007191,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.817154
30191,validation_extract,ML00007191_frag_5,ML00007191,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.817325
30192,validation_extract,ML00007191_frag_6,ML00007191,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.817499
30193,validation_extract,ML00007191_frag_7,ML00007191,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.817661
30194,validation_extract,ML00007191_frag_8,ML00007191,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.817832
30195,validation_extract,ML00008988_frag_0,ML00008988,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.874139
30196,validation_extract,ML00008988_frag_1,ML00008988,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.874352
30197,validation_extract,ML00008988_frag_2,ML00008988,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.874554
30198,validation_extract,ML00008988_frag_3,ML00008988,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.874761
30199,validation_extract,ML00008988_frag_4,ML00008988,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.874949
30200,validation_extract,ML00008988_frag_5,ML00008988,,12,[12*]CCN(C)CCNC,*CCN(C)CCNC,True,1,True,SINGLE,2026-03-19 06:58:22.875208
30201,validation_extract,ML00008988_frag_6,ML00008988,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.875557
30202,validation_extract,ML00008988_frag_7,ML00008988,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.875749
30203,validation_extract,ML00008988_frag_8,ML00008988,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.875934
30204,validation_extract,ML00006854_frag_0,ML00006854,,6,[6*]=NOC(=O)COc1ccc(OC)cc1,*=NOC(=O)COc1ccc(OC)cc1,True,1,True,DOUBLE,2026-03-19 06:58:22.940085
30205,validation_extract,ML00009429_frag_0,ML00009429,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:22.976234
30206,validation_extract,ML00009429_frag_1,ML00009429,,4,[4*]COCc1ccccc1,*COCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:22.976588
30207,validation_extract,ML00009429_frag_2,ML00009429,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.976936
30208,validation_extract,ML00009429_frag_3,ML00009429,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:22.977159
30209,validation_extract,ML00009429_frag_4,ML00009429,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.977337
30210,validation_extract,ML00009429_frag_5,ML00009429,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:22.977547
30211,validation_extract,ML00009429_frag_6,ML00009429,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:22.978022
30212,validation_extract,ML00009429_frag_7,ML00009429,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:22.978242
30213,validation_extract,ML00009429_frag_8,ML00009429,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:22.978424
30214,validation_extract,ML00002626_frag_0,ML00002626,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.049254
30215,validation_extract,ML00002626_frag_1,ML00002626,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.049502
30216,validation_extract,ML00002626_frag_2,ML00002626,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.049717
30217,validation_extract,ML00002626_frag_3,ML00002626,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:23.049955
30218,validation_extract,ML00002626_frag_4,ML00002626,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:23.050513
30219,validation_extract,ML00002626_frag_5,ML00002626,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:23.050821
30220,validation_extract,ML00002626_frag_6,ML00002626,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:23.051207
30221,validation_extract,ML00009816_frag_0,ML00009816,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.101025
30222,validation_extract,ML00009816_frag_1,ML00009816,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.101261
30223,validation_extract,ML00009816_frag_2,ML00009816,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.101486
30224,validation_extract,ML00009816_frag_3,ML00009816,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.101676
30225,validation_extract,ML00009816_frag_4,ML00009816,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:23.101872
30226,validation_extract,ML00009816_frag_5,ML00009816,,13,[13*]O[C@H]1O[C@@H](C)[C@@H](O[C@H]2CCC(=O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@@H](O[C@H]2CCC(=O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:23.102313
30227,validation_extract,ML00009816_frag_6,ML00009816,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.102516
30228,validation_extract,ML00009816_frag_7,ML00009816,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.102718
30229,validation_extract,ML00002033_frag_0,ML00002033,CHEMBL3426553,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:23.163092
30230,validation_extract,ML00002033_frag_1,ML00002033,CHEMBL3426553,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.163323
30231,validation_extract,ML00002033_frag_2,ML00002033,CHEMBL3426553,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.163525
30232,validation_extract,ML00002033_frag_3,ML00002033,CHEMBL3426553,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.163801
30233,validation_extract,ML00002033_frag_4,ML00002033,CHEMBL3426553,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.164012
30234,validation_extract,ML00002033_frag_5,ML00002033,CHEMBL3426553,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.164199
30235,validation_extract,ML00002033_frag_6,ML00002033,CHEMBL3426553,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.164374
30236,validation_extract,ML00006142_frag_0,ML00006142,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.214177
30237,validation_extract,ML00006142_frag_1,ML00006142,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:23.214634
30238,validation_extract,ML00006142_frag_2,ML00006142,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.214896
30239,validation_extract,ML00006142_frag_3,ML00006142,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.215237
30240,validation_extract,ML00006142_frag_4,ML00006142,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.215468
30241,validation_extract,ML00006142_frag_5,ML00006142,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:23.215845
30242,validation_extract,ML00006142_frag_6,ML00006142,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:23.216352
30243,validation_extract,ML00006142_frag_7,ML00006142,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.216622
30244,validation_extract,ML00006142_frag_8,ML00006142,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:23.217067
30245,validation_extract,ML00009791_frag_0,ML00009791,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.313219
30246,validation_extract,ML00009791_frag_1,ML00009791,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:23.313690
30247,validation_extract,ML00009791_frag_2,ML00009791,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.313941
30248,validation_extract,ML00009791_frag_3,ML00009791,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.314217
30249,validation_extract,ML00009791_frag_4,ML00009791,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.314445
30250,validation_extract,ML00009791_frag_5,ML00009791,,13,[13*]O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:23.315005
30251,validation_extract,ML00009791_frag_6,ML00009791,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.315223
30252,validation_extract,ML00003487_frag_0,ML00003487,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:23.369671
30253,validation_extract,ML00003487_frag_1,ML00003487,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:23.370111
30254,validation_extract,ML00003487_frag_2,ML00003487,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.370346
30255,validation_extract,ML00003487_frag_3,ML00003487,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.370552
30256,validation_extract,ML00003487_frag_4,ML00003487,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.370743
30257,validation_extract,ML00003487_frag_5,ML00003487,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.370940
30258,validation_extract,ML00003487_frag_6,ML00003487,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.371141
30259,validation_extract,ML00003487_frag_7,ML00003487,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:23.371348
30260,validation_extract,ML00001013_frag_0,ML00001013,CHEMBL93904,3,[3*]c1ccc2c(c1)ncn2C,*c1ccc2c(c1)ncn2C,True,1,True,SINGLE,2026-03-19 06:58:23.421187
30261,validation_extract,ML00001013_frag_1,ML00001013,CHEMBL93904,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.421384
30262,validation_extract,ML00001013_frag_2,ML00001013,CHEMBL93904,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.421604
30263,validation_extract,ML00001013_frag_3,ML00001013,CHEMBL93904,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.421842
30264,validation_extract,ML00001013_frag_4,ML00001013,CHEMBL93904,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.422034
30265,validation_extract,ML00001013_frag_5,ML00001013,CHEMBL93904,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.422220
30266,validation_extract,ML00001013_frag_6,ML00001013,CHEMBL93904,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.422915
30267,validation_extract,ML00001013_frag_7,ML00001013,CHEMBL93904,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.423178
30268,validation_extract,ML00001013_frag_8,ML00001013,CHEMBL93904,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.423380
30269,validation_extract,ML00003740_frag_0,ML00003740,,3,[3*][C@H](C)[C@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@H](C)O,*[C@H](C)[C@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:23.489750
30270,validation_extract,ML00003740_frag_1,ML00003740,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:23.490115
30271,validation_extract,ML00003740_frag_2,ML00003740,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.490353
30272,validation_extract,ML00003740_frag_3,ML00003740,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.490576
30273,validation_extract,ML00003740_frag_4,ML00003740,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.490806
30274,validation_extract,ML00003740_frag_5,ML00003740,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.491154
30275,validation_extract,ML00007184_frag_0,ML00007184,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:23.548163
30276,validation_extract,ML00007184_frag_1,ML00007184,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.548377
30277,validation_extract,ML00007184_frag_2,ML00007184,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.548564
30278,validation_extract,ML00007184_frag_3,ML00007184,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.548861
30279,validation_extract,ML00007184_frag_4,ML00007184,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.549039
30280,validation_extract,ML00007184_frag_5,ML00007184,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.549209
30281,validation_extract,ML00007184_frag_6,ML00007184,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.549373
30282,validation_extract,ML00007184_frag_7,ML00007184,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.549532
30283,validation_extract,ML00007184_frag_8,ML00007184,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.549691
30284,validation_extract,ML00010822_frag_0,ML00010822,,3,[3*][C@@H](O)C=C(C)C,*[C@@H](O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:58:23.607237
30285,validation_extract,ML00010822_frag_1,ML00010822,,6,[6*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.607456
30286,validation_extract,ML00010822_frag_2,ML00010822,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.607651
30287,validation_extract,ML00010822_frag_3,ML00010822,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.607860
30288,validation_extract,ML00010822_frag_4,ML00010822,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.608072
30289,validation_extract,ML00006600_frag_0,ML00006600,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.643410
30290,validation_extract,ML00006600_frag_1,ML00006600,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.643588
30291,validation_extract,ML00006600_frag_2,ML00006600,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.643745
30292,validation_extract,ML00006600_frag_3,ML00006600,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.643901
30293,validation_extract,ML00006600_frag_4,ML00006600,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.644054
30294,validation_extract,ML00006600_frag_5,ML00006600,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.644220
30295,validation_extract,ML00006600_frag_6,ML00006600,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.644374
30296,validation_extract,ML00006600_frag_7,ML00006600,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.644524
30297,validation_extract,ML00006600_frag_8,ML00006600,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.644667
30298,validation_extract,ML00006904_frag_0,ML00006904,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.691477
30299,validation_extract,ML00006904_frag_1,ML00006904,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.691650
30300,validation_extract,ML00006904_frag_2,ML00006904,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.691815
30301,validation_extract,ML00006904_frag_3,ML00006904,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.691970
30302,validation_extract,ML00006904_frag_4,ML00006904,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.692120
30303,validation_extract,ML00006904_frag_5,ML00006904,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.692273
30304,validation_extract,ML00006904_frag_6,ML00006904,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.692422
30305,validation_extract,ML00006904_frag_7,ML00006904,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.692572
30306,validation_extract,ML00007664_frag_0,ML00007664,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:23.736654
30307,validation_extract,ML00007664_frag_1,ML00007664,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.736860
30308,validation_extract,ML00007664_frag_2,ML00007664,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.737035
30309,validation_extract,ML00007664_frag_3,ML00007664,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.737199
30310,validation_extract,ML00007664_frag_4,ML00007664,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.737366
30311,validation_extract,ML00007664_frag_5,ML00007664,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.737527
30312,validation_extract,ML00007664_frag_6,ML00007664,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.737682
30313,validation_extract,ML00007664_frag_7,ML00007664,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.737839
30314,validation_extract,ML00010913_frag_0,ML00010913,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:23.794276
30315,validation_extract,ML00010913_frag_1,ML00010913,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:23.794548
30316,validation_extract,ML00010913_frag_2,ML00010913,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.794770
30317,validation_extract,ML00010913_frag_3,ML00010913,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.794964
30318,validation_extract,ML00010913_frag_4,ML00010913,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.795154
30319,validation_extract,ML00010913_frag_5,ML00010913,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:23.795353
30320,validation_extract,ML00010913_frag_6,ML00010913,,13,[13*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:23.795702
30321,validation_extract,ML00010913_frag_7,ML00010913,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.795883
30322,validation_extract,ML00010913_frag_8,ML00010913,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.796063
30323,validation_extract,ML00002577_frag_0,ML00002577,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:23.849302
30324,validation_extract,ML00002577_frag_1,ML00002577,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:23.849558
30325,validation_extract,ML00002577_frag_2,ML00002577,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.849779
30326,validation_extract,ML00002577_frag_3,ML00002577,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.849988
30327,validation_extract,ML00002577_frag_4,ML00002577,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.850188
30328,validation_extract,ML00002577_frag_5,ML00002577,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.850383
30329,validation_extract,ML00002577_frag_6,ML00002577,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.850584
30330,validation_extract,ML00002577_frag_7,ML00002577,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:23.850790
30331,validation_extract,ML00001780_frag_0,ML00001780,CHEMBL394225,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.897522
30332,validation_extract,ML00001780_frag_1,ML00001780,CHEMBL394225,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.897725
30333,validation_extract,ML00001780_frag_2,ML00001780,CHEMBL394225,16,[16*]N,*N,True,1,True,SINGLE,2026-03-19 06:58:23.897893
30334,validation_extract,ML00007066_frag_0,ML00007066,,6,[6*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:23.924967
30335,validation_extract,ML00007260_frag_0,ML00007260,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.955342
30336,validation_extract,ML00007260_frag_1,ML00007260,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.955528
30337,validation_extract,ML00007260_frag_2,ML00007260,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.955700
30338,validation_extract,ML00007260_frag_3,ML00007260,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.955865
30339,validation_extract,ML00007260_frag_4,ML00007260,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.956029
30340,validation_extract,ML00007260_frag_5,ML00007260,,8,[8*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:23.956192
30341,validation_extract,ML00007260_frag_6,ML00007260,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.956355
30342,validation_extract,ML00007495_frag_0,ML00007495,,3,[3*]C=Cc1csc(C)n1,*C=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:23.996017
30343,validation_extract,ML00007495_frag_1,ML00007495,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.996209
30344,validation_extract,ML00007495_frag_2,ML00007495,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.996374
30345,validation_extract,ML00007495_frag_3,ML00007495,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.996539
30346,validation_extract,ML00007495_frag_4,ML00007495,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:23.996702
30347,validation_extract,ML00007495_frag_5,ML00007495,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.996857
30348,validation_extract,ML00007495_frag_6,ML00007495,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:23.997013
30349,validation_extract,ML00007495_frag_7,ML00007495,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:23.997170
30350,validation_extract,ML00005546_frag_0,ML00005546,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.051073
30351,validation_extract,ML00005546_frag_1,ML00005546,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:24.051350
30352,validation_extract,ML00005546_frag_2,ML00005546,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.051576
30353,validation_extract,ML00005546_frag_3,ML00005546,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:24.051820
30354,validation_extract,ML00005546_frag_4,ML00005546,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.052386
30355,validation_extract,ML00005546_frag_5,ML00005546,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.052624
30356,validation_extract,ML00005546_frag_6,ML00005546,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:24.052878
30357,validation_extract,ML00000983_frag_0,ML00000983,CHEMBL290814,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:24.103135
30358,validation_extract,ML00000983_frag_1,ML00000983,CHEMBL290814,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.103749
30359,validation_extract,ML00000983_frag_2,ML00000983,CHEMBL290814,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.104011
30360,validation_extract,ML00000983_frag_3,ML00000983,CHEMBL290814,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.104219
30361,validation_extract,ML00000983_frag_4,ML00000983,CHEMBL290814,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.104407
30362,validation_extract,ML00000983_frag_5,ML00000983,CHEMBL290814,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.104593
30363,validation_extract,ML00000983_frag_6,ML00000983,CHEMBL290814,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.104779
30364,validation_extract,ML00000983_frag_7,ML00000983,CHEMBL290814,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.104976
30365,validation_extract,ML00008123_frag_0,ML00008123,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.152328
30366,validation_extract,ML00008123_frag_1,ML00008123,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.152503
30367,validation_extract,ML00008123_frag_2,ML00008123,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.152652
30368,validation_extract,ML00007141_frag_0,ML00007141,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:24.181206
30369,validation_extract,ML00007141_frag_1,ML00007141,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.181403
30370,validation_extract,ML00007141_frag_2,ML00007141,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.181575
30371,validation_extract,ML00007141_frag_3,ML00007141,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.181743
30372,validation_extract,ML00007141_frag_4,ML00007141,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.181903
30373,validation_extract,ML00007141_frag_5,ML00007141,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.182067
30374,validation_extract,ML00007141_frag_6,ML00007141,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.182222
30375,validation_extract,ML00007141_frag_7,ML00007141,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.182375
30376,validation_extract,ML00005327_frag_0,ML00005327,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.229942
30377,validation_extract,ML00005327_frag_1,ML00005327,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:24.230383
30378,validation_extract,ML00005327_frag_2,ML00005327,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.230643
30379,validation_extract,ML00005327_frag_3,ML00005327,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.230894
30380,validation_extract,ML00005327_frag_4,ML00005327,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.231138
30381,validation_extract,ML00005327_frag_5,ML00005327,,12,[12*]CCOc1ccc(-c2ccccc2)cc1,*CCOc1ccc(-c2ccccc2)cc1,True,1,True,SINGLE,2026-03-19 06:58:24.231577
30382,validation_extract,ML00005327_frag_6,ML00005327,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.232129
30383,validation_extract,ML00005327_frag_7,ML00005327,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.232381
30384,validation_extract,ML00005327_frag_8,ML00005327,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.232621
30385,validation_extract,ML00005592_frag_0,ML00005592,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.294652
30386,validation_extract,ML00005592_frag_1,ML00005592,,4,[4*]CO[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,*CO[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:24.295051
30387,validation_extract,ML00005592_frag_2,ML00005592,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.295288
30388,validation_extract,ML00005592_frag_3,ML00005592,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.295507
30389,validation_extract,ML00005592_frag_4,ML00005592,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.295729
30390,validation_extract,ML00005592_frag_5,ML00005592,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:24.295963
30391,validation_extract,ML00005592_frag_6,ML00005592,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.296476
30392,validation_extract,ML00005592_frag_7,ML00005592,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.296738
30393,validation_extract,ML00005592_frag_8,ML00005592,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.297036
30394,validation_extract,ML00006615_frag_0,ML00006615,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.354562
30395,validation_extract,ML00006615_frag_1,ML00006615,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.354934
30396,validation_extract,ML00006615_frag_2,ML00006615,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.355174
30397,validation_extract,ML00006615_frag_3,ML00006615,,16,[16*]S(=O)(=O)c1ccccc1,*S(=O)(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:24.355674
30398,validation_extract,ML00006213_frag_0,ML00006213,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.396320
30399,validation_extract,ML00006213_frag_1,ML00006213,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:24.396584
30400,validation_extract,ML00006213_frag_2,ML00006213,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.396835
30401,validation_extract,ML00006213_frag_3,ML00006213,,9,[9*]=NOCCCc1ccc2ncccc2c1,*=NOCCCc1ccc2ncccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:24.397426
30402,validation_extract,ML00006213_frag_4,ML00006213,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.397735
30403,validation_extract,ML00006213_frag_5,ML00006213,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:24.398278
30404,validation_extract,ML00006213_frag_6,ML00006213,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.398820
30405,validation_extract,ML00006213_frag_7,ML00006213,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.399103
30406,validation_extract,ML00006213_frag_8,ML00006213,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.399344
30407,validation_extract,ML00003901_frag_0,ML00003901,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.469701
30408,validation_extract,ML00003901_frag_1,ML00003901,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.470083
30409,validation_extract,ML00003901_frag_2,ML00003901,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.470317
30410,validation_extract,ML00003901_frag_3,ML00003901,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:24.470554
30411,validation_extract,ML00003901_frag_4,ML00003901,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.471087
30412,validation_extract,ML00003901_frag_5,ML00003901,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.471320
30413,validation_extract,ML00003901_frag_6,ML00003901,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:24.471580
30414,validation_extract,ML00003498_frag_0,ML00003498,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.523246
30415,validation_extract,ML00003498_frag_1,ML00003498,,4,[4*]CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:24.523914
30416,validation_extract,ML00003498_frag_2,ML00003498,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.524181
30417,validation_extract,ML00003498_frag_3,ML00003498,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.524409
30418,validation_extract,ML00003498_frag_4,ML00003498,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.524633
30419,validation_extract,ML00003498_frag_5,ML00003498,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.525131
30420,validation_extract,ML00003498_frag_6,ML00003498,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.525352
30421,validation_extract,ML00003498_frag_7,ML00003498,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.525564
30422,validation_extract,ML00001235_frag_0,ML00001235,CHEMBL3251854,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.579525
30423,validation_extract,ML00001235_frag_1,ML00001235,CHEMBL3251854,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.579934
30424,validation_extract,ML00001235_frag_2,ML00001235,CHEMBL3251854,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.580195
30425,validation_extract,ML00001235_frag_3,ML00001235,CHEMBL3251854,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:24.580454
30426,validation_extract,ML00001235_frag_4,ML00001235,CHEMBL3251854,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.581100
30427,validation_extract,ML00001235_frag_5,ML00001235,CHEMBL3251854,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.581419
30428,validation_extract,ML00001235_frag_6,ML00001235,CHEMBL3251854,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:24.581682
30429,validation_extract,ML00003788_frag_0,ML00003788,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:24.628121
30430,validation_extract,ML00003788_frag_1,ML00003788,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.628350
30431,validation_extract,ML00003788_frag_2,ML00003788,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.628552
30432,validation_extract,ML00003788_frag_3,ML00003788,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.628742
30433,validation_extract,ML00003788_frag_4,ML00003788,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.628929
30434,validation_extract,ML00003788_frag_5,ML00003788,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.629113
30435,validation_extract,ML00003788_frag_6,ML00003788,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.629298
30436,validation_extract,ML00003788_frag_7,ML00003788,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:24.629494
30437,validation_extract,ML00010956_frag_0,ML00010956,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.681526
30438,validation_extract,ML00010956_frag_1,ML00010956,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:24.681887
30439,validation_extract,ML00010956_frag_2,ML00010956,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.682094
30440,validation_extract,ML00010956_frag_3,ML00010956,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.682291
30441,validation_extract,ML00010956_frag_4,ML00010956,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.682476
30442,validation_extract,ML00010956_frag_5,ML00010956,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:24.682702
30443,validation_extract,ML00010956_frag_6,ML00010956,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.683211
30444,validation_extract,ML00010956_frag_7,ML00010956,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.683413
30445,validation_extract,ML00006915_frag_0,ML00006915,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.742634
30446,validation_extract,ML00006915_frag_1,ML00006915,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.742794
30447,validation_extract,ML00006915_frag_2,ML00006915,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.742949
30448,validation_extract,ML00006915_frag_3,ML00006915,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.743098
30449,validation_extract,ML00006915_frag_4,ML00006915,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.743245
30450,validation_extract,ML00006915_frag_5,ML00006915,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.743382
30451,validation_extract,ML00006915_frag_6,ML00006915,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.743601
30452,validation_extract,ML00009464_frag_0,ML00009464,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.799081
30453,validation_extract,ML00009464_frag_1,ML00009464,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.799304
30454,validation_extract,ML00009464_frag_2,ML00009464,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.799516
30455,validation_extract,ML00009464_frag_3,ML00009464,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.799725
30456,validation_extract,ML00009464_frag_4,ML00009464,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.800031
30457,validation_extract,ML00009464_frag_5,ML00009464,,12,[12*]CCN(C)CCCNC,*CCN(C)CCCNC,True,1,True,SINGLE,2026-03-19 06:58:24.800324
30458,validation_extract,ML00009464_frag_6,ML00009464,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.800749
30459,validation_extract,ML00009464_frag_7,ML00009464,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.800959
30460,validation_extract,ML00009464_frag_8,ML00009464,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.801142
30461,validation_extract,ML00005516_frag_0,ML00005516,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.859780
30462,validation_extract,ML00005516_frag_1,ML00005516,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.860052
30463,validation_extract,ML00005516_frag_2,ML00005516,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.860288
30464,validation_extract,ML00005516_frag_3,ML00005516,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:24.860675
30465,validation_extract,ML00005516_frag_4,ML00005516,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.860900
30466,validation_extract,ML00005516_frag_5,ML00005516,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:24.861143
30467,validation_extract,ML00005516_frag_6,ML00005516,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:24.861667
30468,validation_extract,ML00005516_frag_7,ML00005516,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.861999
30469,validation_extract,ML00005516_frag_8,ML00005516,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.862220
30470,validation_extract,ML00007189_frag_0,ML00007189,,3,[3*]/C(C)=C/c1csc(SC)n1,*/C(C)=C/c1csc(SC)n1,True,1,True,SINGLE,2026-03-19 06:58:24.920098
30471,validation_extract,ML00007189_frag_1,ML00007189,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.920302
30472,validation_extract,ML00007189_frag_2,ML00007189,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.920477
30473,validation_extract,ML00007189_frag_3,ML00007189,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.920650
30474,validation_extract,ML00007189_frag_4,ML00007189,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.920819
30475,validation_extract,ML00007189_frag_5,ML00007189,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.920994
30476,validation_extract,ML00007189_frag_6,ML00007189,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.921161
30477,validation_extract,ML00007189_frag_7,ML00007189,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.921324
30478,validation_extract,ML00007189_frag_8,ML00007189,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.921481
30479,validation_extract,ML00006428_frag_0,ML00006428,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:24.978350
30480,validation_extract,ML00006428_frag_1,ML00006428,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:24.978886
30481,validation_extract,ML00006428_frag_2,ML00006428,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.979164
30482,validation_extract,ML00006428_frag_3,ML00006428,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:24.979407
30483,validation_extract,ML00006428_frag_4,ML00006428,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.979633
30484,validation_extract,ML00006428_frag_5,ML00006428,,12,[12*]CCN,*CCN,True,1,True,SINGLE,2026-03-19 06:58:24.980055
30485,validation_extract,ML00006428_frag_6,ML00006428,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:24.980542
30486,validation_extract,ML00006428_frag_7,ML00006428,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:24.980862
30487,validation_extract,ML00006428_frag_8,ML00006428,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:24.981127
30488,validation_extract,ML00002915_frag_0,ML00002915,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.054653
30489,validation_extract,ML00002915_frag_1,ML00002915,,4,[4*]CSC1CCCCC1,*CSC1CCCCC1,True,1,True,SINGLE,2026-03-19 06:58:25.054991
30490,validation_extract,ML00002915_frag_2,ML00002915,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.055221
30491,validation_extract,ML00002915_frag_3,ML00002915,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.055436
30492,validation_extract,ML00002915_frag_4,ML00002915,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:25.055866
30493,validation_extract,ML00002915_frag_5,ML00002915,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:25.056244
30494,validation_extract,ML00002915_frag_6,ML00002915,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.056476
30495,validation_extract,ML00002915_frag_7,ML00002915,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.056806
30496,validation_extract,ML00006953_frag_0,ML00006953,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.110405
30497,validation_extract,ML00006953_frag_1,ML00006953,,6,[6*]NS(=O)(=O)c1cccs1,*NS(=O)(=O)c1cccs1,True,1,True,SINGLE,2026-03-19 06:58:25.110804
30498,validation_extract,ML00007012_frag_0,ML00007012,,6,[6*]=NOCc1ccc(Cl)cc1,*=NOCc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:25.137729
30499,validation_extract,ML00005548_frag_0,ML00005548,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.174313
30500,validation_extract,ML00005548_frag_1,ML00005548,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:25.174654
30501,validation_extract,ML00005548_frag_2,ML00005548,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.174926
30502,validation_extract,ML00005548_frag_3,ML00005548,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:25.175225
30503,validation_extract,ML00005548_frag_4,ML00005548,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)CC)[C@@](C)(OC(C)=O)[C@@H]2O)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)CC)[C@@](C)(OC(C)=O)[C@@H]2O)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.175932
30504,validation_extract,ML00005548_frag_5,ML00005548,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.176187
30505,validation_extract,ML00005548_frag_6,ML00005548,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:25.176455
30506,validation_extract,ML00007641_frag_0,ML00007641,,6,[6*]=NOC(=O)C(C)Oc1cccc(C)c1C,*=NOC(=O)C(C)Oc1cccc(C)c1C,True,1,True,DOUBLE,2026-03-19 06:58:25.230275
30507,validation_extract,ML00008456_frag_0,ML00008456,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.259145
30508,validation_extract,ML00004882_frag_0,ML00004882,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.284691
30509,validation_extract,ML00004882_frag_1,ML00004882,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:25.285128
30510,validation_extract,ML00004882_frag_2,ML00004882,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.285380
30511,validation_extract,ML00004882_frag_3,ML00004882,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.285621
30512,validation_extract,ML00004882_frag_4,ML00004882,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.285852
30513,validation_extract,ML00004882_frag_5,ML00004882,,12,[12*]CCSc1ccccc1,*CCSc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:25.286218
30514,validation_extract,ML00004882_frag_6,ML00004882,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.286731
30515,validation_extract,ML00004882_frag_7,ML00004882,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.286970
30516,validation_extract,ML00004882_frag_8,ML00004882,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.287200
30517,validation_extract,ML00009975_frag_0,ML00009975,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.347599
30518,validation_extract,ML00009975_frag_1,ML00009975,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:25.347805
30519,validation_extract,ML00009975_frag_2,ML00009975,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.348001
30520,validation_extract,ML00009975_frag_3,ML00009975,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.348175
30521,validation_extract,ML00009975_frag_4,ML00009975,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.348353
30522,validation_extract,ML00009975_frag_5,ML00009975,,13,[13*]O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.348691
30523,validation_extract,ML00009975_frag_6,ML00009975,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.348866
30524,validation_extract,ML00003790_frag_0,ML00003790,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:25.400390
30525,validation_extract,ML00003790_frag_1,ML00003790,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.400626
30526,validation_extract,ML00003790_frag_2,ML00003790,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.400819
30527,validation_extract,ML00003790_frag_3,ML00003790,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.401005
30528,validation_extract,ML00003790_frag_4,ML00003790,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.401200
30529,validation_extract,ML00003790_frag_5,ML00003790,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.401393
30530,validation_extract,ML00003790_frag_6,ML00003790,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.401567
30531,validation_extract,ML00003790_frag_7,ML00003790,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.401764
30532,validation_extract,ML00003770_frag_0,ML00003770,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.449743
30533,validation_extract,ML00003770_frag_1,ML00003770,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:25.450153
30534,validation_extract,ML00003770_frag_2,ML00003770,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.450374
30535,validation_extract,ML00003770_frag_3,ML00003770,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.450584
30536,validation_extract,ML00003770_frag_4,ML00003770,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.450785
30537,validation_extract,ML00003770_frag_5,ML00003770,,12,[12*]CCI,*CCI,True,1,True,SINGLE,2026-03-19 06:58:25.451014
30538,validation_extract,ML00003770_frag_6,ML00003770,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.451377
30539,validation_extract,ML00003770_frag_7,ML00003770,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.451581
30540,validation_extract,ML00003770_frag_8,ML00003770,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.451777
30541,validation_extract,ML00002323_frag_0,ML00002323,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.503215
30542,validation_extract,ML00002323_frag_1,ML00002323,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.503452
30543,validation_extract,ML00002323_frag_2,ML00002323,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.503672
30544,validation_extract,ML00002323_frag_3,ML00002323,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:25.503912
30545,validation_extract,ML00002323_frag_4,ML00002323,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.504482
30546,validation_extract,ML00002323_frag_5,ML00002323,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.504716
30547,validation_extract,ML00002323_frag_6,ML00002323,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:25.504963
30548,validation_extract,ML00001348_frag_0,ML00001348,CHEMBL3251856,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.548696
30549,validation_extract,ML00001348_frag_1,ML00001348,CHEMBL3251856,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.548917
30550,validation_extract,ML00001348_frag_2,ML00001348,CHEMBL3251856,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.549113
30551,validation_extract,ML00001348_frag_3,ML00001348,CHEMBL3251856,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:25.549339
30552,validation_extract,ML00001348_frag_4,ML00001348,CHEMBL3251856,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.549820
30553,validation_extract,ML00001348_frag_5,ML00001348,CHEMBL3251856,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.550039
30554,validation_extract,ML00001348_frag_6,ML00001348,CHEMBL3251856,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:25.550272
30555,validation_extract,ML00000304_frag_0,ML00000304,CHEMBL2106399,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.596724
30556,validation_extract,ML00000304_frag_1,ML00000304,CHEMBL2106399,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.596952
30557,validation_extract,ML00000304_frag_2,ML00000304,CHEMBL2106399,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.597158
30558,validation_extract,ML00000304_frag_3,ML00000304,CHEMBL2106399,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:25.597394
30559,validation_extract,ML00000304_frag_4,ML00000304,CHEMBL2106399,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.597945
30560,validation_extract,ML00000304_frag_5,ML00000304,CHEMBL2106399,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.598169
30561,validation_extract,ML00000304_frag_6,ML00000304,CHEMBL2106399,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.598371
30562,validation_extract,ML00009377_frag_0,ML00009377,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.642389
30563,validation_extract,ML00009377_frag_1,ML00009377,,4,[4*]COC(=O)Nc1ccc(F)c(F)c1,*COC(=O)Nc1ccc(F)c(F)c1,True,1,True,SINGLE,2026-03-19 06:58:25.642794
30564,validation_extract,ML00009377_frag_2,ML00009377,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.643011
30565,validation_extract,ML00009377_frag_3,ML00009377,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.643230
30566,validation_extract,ML00009377_frag_4,ML00009377,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.643440
30567,validation_extract,ML00009377_frag_5,ML00009377,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:25.643652
30568,validation_extract,ML00009377_frag_6,ML00009377,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.644025
30569,validation_extract,ML00009377_frag_7,ML00009377,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.644227
30570,validation_extract,ML00009377_frag_8,ML00009377,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.644425
30571,validation_extract,ML00002307_frag_0,ML00002307,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.697024
30572,validation_extract,ML00002307_frag_1,ML00002307,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.697354
30573,validation_extract,ML00002307_frag_2,ML00002307,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.697683
30574,validation_extract,ML00002307_frag_3,ML00002307,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:25.697979
30575,validation_extract,ML00002307_frag_4,ML00002307,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.698645
30576,validation_extract,ML00002307_frag_5,ML00002307,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.699018
30577,validation_extract,ML00002307_frag_6,ML00002307,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:25.699294
30578,validation_extract,ML00002046_frag_0,ML00002046,CHEMBL235854,9,[9*]c1ccccc1,*c1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:25.746024
30579,validation_extract,ML00002046_frag_1,ML00002046,CHEMBL235854,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.746246
30580,validation_extract,ML00002046_frag_2,ML00002046,CHEMBL235854,16,[16*]N,*N,True,1,True,SINGLE,2026-03-19 06:58:25.746426
30581,validation_extract,ML00001025_frag_0,ML00001025,CHEMBL92925,3,[3*]c1ccc2sc(C)nc2c1,*c1ccc2sc(C)nc2c1,True,1,True,SINGLE,2026-03-19 06:58:25.776389
30582,validation_extract,ML00001025_frag_1,ML00001025,CHEMBL92925,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.776593
30583,validation_extract,ML00001025_frag_2,ML00001025,CHEMBL92925,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.776777
30584,validation_extract,ML00001025_frag_3,ML00001025,CHEMBL92925,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.776948
30585,validation_extract,ML00001025_frag_4,ML00001025,CHEMBL92925,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.777110
30586,validation_extract,ML00001025_frag_5,ML00001025,CHEMBL92925,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.777283
30587,validation_extract,ML00001025_frag_6,ML00001025,CHEMBL92925,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.777449
30588,validation_extract,ML00001025_frag_7,ML00001025,CHEMBL92925,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.777608
30589,validation_extract,ML00001025_frag_8,ML00001025,CHEMBL92925,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.777770
30590,validation_extract,ML00009615_frag_0,ML00009615,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OCC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OCC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:25.834464
30591,validation_extract,ML00009615_frag_1,ML00009615,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.834698
30592,validation_extract,ML00009615_frag_2,ML00009615,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.834909
30593,validation_extract,ML00009615_frag_3,ML00009615,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.835105
30594,validation_extract,ML00009615_frag_4,ML00009615,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.835293
30595,validation_extract,ML00009615_frag_5,ML00009615,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.835479
30596,validation_extract,ML00009615_frag_6,ML00009615,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.835661
30597,validation_extract,ML00009615_frag_7,ML00009615,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:25.835858
30598,validation_extract,ML00008034_frag_0,ML00008034,,6,[6*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.883614
30599,validation_extract,ML00003122_frag_0,ML00003122,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:25.915711
30600,validation_extract,ML00003122_frag_1,ML00003122,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:25.915987
30601,validation_extract,ML00003122_frag_2,ML00003122,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.916200
30602,validation_extract,ML00003122_frag_3,ML00003122,,9,[9*]=NOC/C=C\c1cnc2ccccc2c1,*=NOC/C=C\c1cnc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:25.916663
30603,validation_extract,ML00003122_frag_4,ML00003122,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.916891
30604,validation_extract,ML00003122_frag_5,ML00003122,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:25.917131
30605,validation_extract,ML00003122_frag_6,ML00003122,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.917641
30606,validation_extract,ML00003122_frag_7,ML00003122,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.918200
30607,validation_extract,ML00003122_frag_8,ML00003122,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:25.918414
30608,validation_extract,ML00009805_frag_0,ML00009805,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.991577
30609,validation_extract,ML00009805_frag_1,ML00009805,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:25.991973
30610,validation_extract,ML00009805_frag_2,ML00009805,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:25.992190
30611,validation_extract,ML00009805_frag_3,ML00009805,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.992386
30612,validation_extract,ML00009805_frag_4,ML00009805,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.992577
30613,validation_extract,ML00009805_frag_5,ML00009805,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:25.992925
30614,validation_extract,ML00009805_frag_6,ML00009805,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:25.993122
30615,validation_extract,ML00001399_frag_0,ML00001399,CHEMBL3251865,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.046100
30616,validation_extract,ML00001399_frag_1,ML00001399,CHEMBL3251865,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.046389
30617,validation_extract,ML00001399_frag_2,ML00001399,CHEMBL3251865,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.046611
30618,validation_extract,ML00001399_frag_3,ML00001399,CHEMBL3251865,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.046852
30619,validation_extract,ML00001399_frag_4,ML00001399,CHEMBL3251865,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.047476
30620,validation_extract,ML00001399_frag_5,ML00001399,CHEMBL3251865,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.047749
30621,validation_extract,ML00001399_frag_6,ML00001399,CHEMBL3251865,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.047976
30622,validation_extract,ML00000153_frag_0,ML00000153,CHEMBL193425,3,[3*]/C(C)=C/c1ccc(C)cn1,*/C(C)=C/c1ccc(C)cn1,True,1,True,SINGLE,2026-03-19 06:58:26.091104
30623,validation_extract,ML00000153_frag_1,ML00000153,CHEMBL193425,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.091302
30624,validation_extract,ML00000153_frag_2,ML00000153,CHEMBL193425,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.091478
30625,validation_extract,ML00000153_frag_3,ML00000153,CHEMBL193425,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.091641
30626,validation_extract,ML00000153_frag_4,ML00000153,CHEMBL193425,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.091804
30627,validation_extract,ML00000153_frag_5,ML00000153,CHEMBL193425,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.091965
30628,validation_extract,ML00000153_frag_6,ML00000153,CHEMBL193425,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.092123
30629,validation_extract,ML00000153_frag_7,ML00000153,CHEMBL193425,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.092281
30630,validation_extract,ML00000153_frag_8,ML00000153,CHEMBL193425,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.092439
30631,validation_extract,ML00009597_frag_0,ML00009597,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.139824
30632,validation_extract,ML00009597_frag_1,ML00009597,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.140075
30633,validation_extract,ML00009597_frag_2,ML00009597,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.140274
30634,validation_extract,ML00009597_frag_3,ML00009597,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.140490
30635,validation_extract,ML00009597_frag_4,ML00009597,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.140901
30636,validation_extract,ML00009597_frag_5,ML00009597,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.141109
30637,validation_extract,ML00009597_frag_6,ML00009597,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.141330
30638,validation_extract,ML00003519_frag_0,ML00003519,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:26.184934
30639,validation_extract,ML00003519_frag_1,ML00003519,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.185169
30640,validation_extract,ML00003519_frag_2,ML00003519,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.185375
30641,validation_extract,ML00003519_frag_3,ML00003519,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.185571
30642,validation_extract,ML00003519_frag_4,ML00003519,,11,[11*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.185797
30643,validation_extract,ML00003519_frag_5,ML00003519,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.185987
30644,validation_extract,ML00003519_frag_6,ML00003519,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.186175
30645,validation_extract,ML00003519_frag_7,ML00003519,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.186372
30646,validation_extract,ML00009924_frag_0,ML00009924,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:26.231523
30647,validation_extract,ML00009924_frag_1,ML00009924,,10,[10*]COCc1ccccc1,*COCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:26.231829
30648,validation_extract,ML00009924_frag_2,ML00009924,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.232019
30649,validation_extract,ML00009924_frag_3,ML00009924,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.232195
30650,validation_extract,ML00009924_frag_4,ML00009924,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.232370
30651,validation_extract,ML00009924_frag_5,ML00009924,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.232539
30652,validation_extract,ML00009924_frag_6,ML00009924,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.232704
30653,validation_extract,ML00009924_frag_7,ML00009924,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.232870
30654,validation_extract,ML00008437_frag_0,ML00008437,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.275393
30655,validation_extract,ML00008437_frag_1,ML00008437,,13,[13*]OC(=O)CCC(=O)O,*OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:26.275643
30656,validation_extract,ML00008437_frag_2,ML00008437,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.275805
30657,validation_extract,ML00005761_frag_0,ML00005761,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.306372
30658,validation_extract,ML00005761_frag_1,ML00005761,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.306604
30659,validation_extract,ML00005761_frag_2,ML00005761,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.306818
30660,validation_extract,ML00005761_frag_3,ML00005761,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.307056
30661,validation_extract,ML00005761_frag_4,ML00005761,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.307619
30662,validation_extract,ML00005761_frag_5,ML00005761,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.307853
30663,validation_extract,ML00005761_frag_6,ML00005761,,15,[15*]OC(=O)CCC,*OC(=O)CCC,True,1,True,SINGLE,2026-03-19 06:58:26.308112
30664,validation_extract,ML00009080_frag_0,ML00009080,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:26.349970
30665,validation_extract,ML00009080_frag_1,ML00009080,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.350180
30666,validation_extract,ML00009080_frag_2,ML00009080,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.350373
30667,validation_extract,ML00009080_frag_3,ML00009080,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.350553
30668,validation_extract,ML00009080_frag_4,ML00009080,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.350728
30669,validation_extract,ML00009080_frag_5,ML00009080,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.350899
30670,validation_extract,ML00009080_frag_6,ML00009080,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.351076
30671,validation_extract,ML00009080_frag_7,ML00009080,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.351249
30672,validation_extract,ML00003889_frag_0,ML00003889,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.399130
30673,validation_extract,ML00003889_frag_1,ML00003889,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.399378
30674,validation_extract,ML00003889_frag_2,ML00003889,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.399587
30675,validation_extract,ML00003889_frag_3,ML00003889,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.399832
30676,validation_extract,ML00003889_frag_4,ML00003889,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.400359
30677,validation_extract,ML00003889_frag_5,ML00003889,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.400587
30678,validation_extract,ML00003889_frag_6,ML00003889,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:26.400837
30679,validation_extract,ML00002325_frag_0,ML00002325,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.461900
30680,validation_extract,ML00002325_frag_1,ML00002325,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.462142
30681,validation_extract,ML00002325_frag_2,ML00002325,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.462359
30682,validation_extract,ML00002325_frag_3,ML00002325,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.462602
30683,validation_extract,ML00002325_frag_4,ML00002325,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.463173
30684,validation_extract,ML00002325_frag_5,ML00002325,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.463412
30685,validation_extract,ML00002325_frag_6,ML00002325,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.463661
30686,validation_extract,ML00003782_frag_0,ML00003782,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:26.528924
30687,validation_extract,ML00003782_frag_1,ML00003782,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:26.529152
30688,validation_extract,ML00003782_frag_2,ML00003782,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.529360
30689,validation_extract,ML00003782_frag_3,ML00003782,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.529560
30690,validation_extract,ML00003782_frag_4,ML00003782,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.529768
30691,validation_extract,ML00003782_frag_5,ML00003782,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.529992
30692,validation_extract,ML00003782_frag_6,ML00003782,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.530490
30693,validation_extract,ML00003782_frag_7,ML00003782,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.530700
30694,validation_extract,ML00003782_frag_8,ML00003782,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.530894
30695,validation_extract,ML00006617_frag_0,ML00006617,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.585743
30696,validation_extract,ML00006617_frag_1,ML00006617,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.585933
30697,validation_extract,ML00006617_frag_2,ML00006617,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.586091
30698,validation_extract,ML00006617_frag_3,ML00006617,,16,[16*]Sc1ccccc1,*Sc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:26.586337
30699,validation_extract,ML00002138_frag_0,ML00002138,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC(=O)OC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C2=CC(=O)OC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:26.648315
30700,validation_extract,ML00002138_frag_1,ML00002138,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.648563
30701,validation_extract,ML00002138_frag_2,ML00002138,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.648782
30702,validation_extract,ML00002138_frag_3,ML00002138,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.648987
30703,validation_extract,ML00002138_frag_4,ML00002138,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.649187
30704,validation_extract,ML00002138_frag_5,ML00002138,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.649385
30705,validation_extract,ML00002138_frag_6,ML00002138,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.649581
30706,validation_extract,ML00002138_frag_7,ML00002138,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.649776
30707,validation_extract,ML00003251_frag_0,ML00003251,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.711997
30708,validation_extract,ML00003251_frag_1,ML00003251,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.712259
30709,validation_extract,ML00003251_frag_2,ML00003251,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.712476
30710,validation_extract,ML00003251_frag_3,ML00003251,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.712691
30711,validation_extract,ML00003251_frag_4,ML00003251,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.713183
30712,validation_extract,ML00003251_frag_5,ML00003251,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.713405
30713,validation_extract,ML00003251_frag_6,ML00003251,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:26.713627
30714,validation_extract,ML00004664_frag_0,ML00004664,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:26.771481
30715,validation_extract,ML00004664_frag_1,ML00004664,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:26.771936
30716,validation_extract,ML00004664_frag_2,ML00004664,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.772188
30717,validation_extract,ML00004664_frag_3,ML00004664,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.772434
30718,validation_extract,ML00004664_frag_4,ML00004664,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.772668
30719,validation_extract,ML00004664_frag_5,ML00004664,,12,[12*]CCOc1ccc(-c2ccccc2)cc1,*CCOc1ccc(-c2ccccc2)cc1,True,1,True,SINGLE,2026-03-19 06:58:26.773094
30720,validation_extract,ML00004664_frag_6,ML00004664,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.773493
30721,validation_extract,ML00004664_frag_7,ML00004664,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.773734
30722,validation_extract,ML00004664_frag_8,ML00004664,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.773967
30723,validation_extract,ML00009921_frag_0,ML00009921,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C\c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C\c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:26.824391
30724,validation_extract,ML00009921_frag_1,ML00009921,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.824606
30725,validation_extract,ML00009921_frag_2,ML00009921,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.824801
30726,validation_extract,ML00009921_frag_3,ML00009921,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.825000
30727,validation_extract,ML00009921_frag_4,ML00009921,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.825180
30728,validation_extract,ML00009921_frag_5,ML00009921,,13,[13*]CC(=O)OC,*CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:26.825408
30729,validation_extract,ML00003917_frag_0,ML00003917,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.871454
30730,validation_extract,ML00003917_frag_1,ML00003917,,9,[9*]O[C@@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:26.871815
30731,validation_extract,ML00003917_frag_2,ML00003917,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.872029
30732,validation_extract,ML00003917_frag_3,ML00003917,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:26.872252
30733,validation_extract,ML00003917_frag_4,ML00003917,,13,[13*]O[C@@H]1C[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1C[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.872611
30734,validation_extract,ML00003917_frag_5,ML00003917,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:26.872826
30735,validation_extract,ML00003917_frag_6,ML00003917,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:26.873063
30736,validation_extract,ML00002574_frag_0,ML00002574,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:26.916889
30737,validation_extract,ML00002574_frag_1,ML00002574,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:26.917289
30738,validation_extract,ML00002574_frag_2,ML00002574,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.917517
30739,validation_extract,ML00002574_frag_3,ML00002574,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.917733
30740,validation_extract,ML00002574_frag_4,ML00002574,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.917939
30741,validation_extract,ML00002574_frag_5,ML00002574,,12,[12*]CCSc1nnnn1C,*CCSc1nnnn1C,True,1,True,SINGLE,2026-03-19 06:58:26.918253
30742,validation_extract,ML00002574_frag_6,ML00002574,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:26.918631
30743,validation_extract,ML00002574_frag_7,ML00002574,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.918845
30744,validation_extract,ML00002574_frag_8,ML00002574,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.919050
30745,validation_extract,ML00007662_frag_0,ML00007662,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:26.968159
30746,validation_extract,ML00007662_frag_1,ML00007662,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.968353
30747,validation_extract,ML00007662_frag_2,ML00007662,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.968524
30748,validation_extract,ML00007662_frag_3,ML00007662,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.968687
30749,validation_extract,ML00007662_frag_4,ML00007662,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:26.968850
30750,validation_extract,ML00007662_frag_5,ML00007662,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.969009
30751,validation_extract,ML00007662_frag_6,ML00007662,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:26.969165
30752,validation_extract,ML00007662_frag_7,ML00007662,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:26.969326
30753,validation_extract,ML00002047_frag_0,ML00002047,CHEMBL524991,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.019771
30754,validation_extract,ML00002047_frag_1,ML00002047,CHEMBL524991,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.019952
30755,validation_extract,ML00002047_frag_2,ML00002047,CHEMBL524991,4,[4*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:27.020118
30756,validation_extract,ML00002047_frag_3,ML00002047,CHEMBL524991,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.020281
30757,validation_extract,ML00002047_frag_4,ML00002047,CHEMBL524991,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.020437
30758,validation_extract,ML00002047_frag_5,ML00002047,CHEMBL524991,8,[8*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:27.020599
30759,validation_extract,ML00002047_frag_6,ML00002047,CHEMBL524991,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.020772
30760,validation_extract,ML00006429_frag_0,ML00006429,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:27.071291
30761,validation_extract,ML00006429_frag_1,ML00006429,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:27.071748
30762,validation_extract,ML00006429_frag_2,ML00006429,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.071995
30763,validation_extract,ML00006429_frag_3,ML00006429,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.072245
30764,validation_extract,ML00006429_frag_4,ML00006429,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.072483
30765,validation_extract,ML00006429_frag_5,ML00006429,,12,[12*]CCN=[N+]=[N-],*CCN=[N+]=[N-],True,1,True,SINGLE,2026-03-19 06:58:27.072876
30766,validation_extract,ML00006429_frag_6,ML00006429,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.073622
30767,validation_extract,ML00006429_frag_7,ML00006429,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.074427
30768,validation_extract,ML00006429_frag_8,ML00006429,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.074712
30769,validation_extract,ML00009627_frag_0,ML00009627,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.137279
30770,validation_extract,ML00009627_frag_1,ML00009627,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.137501
30771,validation_extract,ML00009627_frag_2,ML00009627,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.137706
30772,validation_extract,ML00009627_frag_3,ML00009627,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:27.137954
30773,validation_extract,ML00009627_frag_4,ML00009627,,13,[13*]O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:27.138476
30774,validation_extract,ML00009627_frag_5,ML00009627,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:27.138696
30775,validation_extract,ML00009627_frag_6,ML00009627,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.138921
30776,validation_extract,ML00003582_frag_0,ML00003582,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:27.185334
30777,validation_extract,ML00003582_frag_1,ML00003582,,4,[4*]COCOCc1ccccc1,*COCOCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:27.185690
30778,validation_extract,ML00003582_frag_2,ML00003582,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.185905
30779,validation_extract,ML00003582_frag_3,ML00003582,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.186108
30780,validation_extract,ML00003582_frag_4,ML00003582,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.186302
30781,validation_extract,ML00003582_frag_5,ML00003582,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:27.186513
30782,validation_extract,ML00003582_frag_6,ML00003582,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.186876
30783,validation_extract,ML00003582_frag_7,ML00003582,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.187077
30784,validation_extract,ML00003582_frag_8,ML00003582,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.187264
30785,validation_extract,ML00004706_frag_0,ML00004706,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:27.257999
30786,validation_extract,ML00004706_frag_1,ML00004706,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:27.258431
30787,validation_extract,ML00004706_frag_2,ML00004706,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.258678
30788,validation_extract,ML00004706_frag_3,ML00004706,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.258910
30789,validation_extract,ML00004706_frag_4,ML00004706,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.259135
30790,validation_extract,ML00004706_frag_5,ML00004706,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:27.259386
30791,validation_extract,ML00004706_frag_6,ML00004706,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.259959
30792,validation_extract,ML00004706_frag_7,ML00004706,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.260195
30793,validation_extract,ML00004706_frag_8,ML00004706,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.260420
30794,validation_extract,ML00001697_frag_0,ML00001697,CHEMBL235853,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.338701
30795,validation_extract,ML00001697_frag_1,ML00001697,CHEMBL235853,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.339090
30796,validation_extract,ML00001697_frag_2,ML00001697,CHEMBL235853,16,[16*]N,*N,True,1,True,SINGLE,2026-03-19 06:58:27.339325
30797,validation_extract,ML00006295_frag_0,ML00006295,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:27.379537
30798,validation_extract,ML00006295_frag_1,ML00006295,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:27.379954
30799,validation_extract,ML00006295_frag_2,ML00006295,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.380208
30800,validation_extract,ML00006295_frag_3,ML00006295,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.380453
30801,validation_extract,ML00006295_frag_4,ML00006295,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.380692
30802,validation_extract,ML00006295_frag_5,ML00006295,,12,[12*]C/C=C/C(=O)OCC,*C/C=C/C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:58:27.381012
30803,validation_extract,ML00006295_frag_6,ML00006295,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:27.381384
30804,validation_extract,ML00006295_frag_7,ML00006295,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.381625
30805,validation_extract,ML00006295_frag_8,ML00006295,,15,[15*]NN(C(=O)OCC)C(=O)OCC,*NN(C(=O)OCC)C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:58:27.381979
30806,validation_extract,ML00002667_frag_0,ML00002667,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.433834
30807,validation_extract,ML00002667_frag_1,ML00002667,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.434072
30808,validation_extract,ML00002667_frag_2,ML00002667,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.434285
30809,validation_extract,ML00002667_frag_3,ML00002667,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:27.434529
30810,validation_extract,ML00002667_frag_4,ML00002667,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.435069
30811,validation_extract,ML00002667_frag_5,ML00002667,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:27.435298
30812,validation_extract,ML00002667_frag_6,ML00002667,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:27.435546
30813,validation_extract,ML00009629_frag_0,ML00009629,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:27.499146
30814,validation_extract,ML00009629_frag_1,ML00009629,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.499387
30815,validation_extract,ML00009629_frag_2,ML00009629,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:27.499805
30816,validation_extract,ML00009629_frag_3,ML00009629,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.500045
30817,validation_extract,ML00009629_frag_4,ML00009629,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.500258
30818,validation_extract,ML00009629_frag_5,ML00009629,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.500461
30819,validation_extract,ML00009629_frag_6,ML00009629,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.500821
30820,validation_extract,ML00009629_frag_7,ML00009629,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.501027
30821,validation_extract,ML00007502_frag_0,ML00007502,,3,[3*]C=Cc1csc(C)n1,*C=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:27.561765
30822,validation_extract,ML00007502_frag_1,ML00007502,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.562123
30823,validation_extract,ML00007502_frag_2,ML00007502,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.562299
30824,validation_extract,ML00007502_frag_3,ML00007502,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.562461
30825,validation_extract,ML00007502_frag_4,ML00007502,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.562635
30826,validation_extract,ML00007502_frag_5,ML00007502,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.562878
30827,validation_extract,ML00007502_frag_6,ML00007502,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.563039
30828,validation_extract,ML00007502_frag_7,ML00007502,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.563201
30829,validation_extract,ML00007180_frag_0,ML00007180,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:27.612936
30830,validation_extract,ML00007180_frag_1,ML00007180,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.613137
30831,validation_extract,ML00007180_frag_2,ML00007180,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.613322
30832,validation_extract,ML00007180_frag_3,ML00007180,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.613498
30833,validation_extract,ML00007180_frag_4,ML00007180,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.613669
30834,validation_extract,ML00007180_frag_5,ML00007180,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.613836
30835,validation_extract,ML00007180_frag_6,ML00007180,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.613997
30836,validation_extract,ML00007180_frag_7,ML00007180,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.614158
30837,validation_extract,ML00007180_frag_8,ML00007180,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.614324
30838,validation_extract,ML00010951_frag_0,ML00010951,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:27.675255
30839,validation_extract,ML00010951_frag_1,ML00010951,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:27.675585
30840,validation_extract,ML00010951_frag_2,ML00010951,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.675805
30841,validation_extract,ML00010951_frag_3,ML00010951,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.676006
30842,validation_extract,ML00010951_frag_4,ML00010951,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.676195
30843,validation_extract,ML00010951_frag_5,ML00010951,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:27.676413
30844,validation_extract,ML00010951_frag_6,ML00010951,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.676820
30845,validation_extract,ML00010951_frag_7,ML00010951,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.677325
30846,validation_extract,ML00010951_frag_8,ML00010951,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.677558
30847,validation_extract,ML00002674_frag_0,ML00002674,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.731349
30848,validation_extract,ML00002674_frag_1,ML00002674,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.731594
30849,validation_extract,ML00002674_frag_2,ML00002674,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.731808
30850,validation_extract,ML00002674_frag_3,ML00002674,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:27.732056
30851,validation_extract,ML00002674_frag_4,ML00002674,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:27.732630
30852,validation_extract,ML00002674_frag_5,ML00002674,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:27.732863
30853,validation_extract,ML00002674_frag_6,ML00002674,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:27.733117
30854,validation_extract,ML00007663_frag_0,ML00007663,,3,[3*]/C(C)=C/c1coc(C)n1,*/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:27.791726
30855,validation_extract,ML00007663_frag_1,ML00007663,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.791932
30856,validation_extract,ML00007663_frag_2,ML00007663,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.792108
30857,validation_extract,ML00007663_frag_3,ML00007663,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.792258
30858,validation_extract,ML00007663_frag_4,ML00007663,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.792407
30859,validation_extract,ML00007663_frag_5,ML00007663,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.792565
30860,validation_extract,ML00007663_frag_6,ML00007663,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.792710
30861,validation_extract,ML00007663_frag_7,ML00007663,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.792868
30862,validation_extract,ML00008016_frag_0,ML00008016,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.839524
30863,validation_extract,ML00009425_frag_0,ML00009425,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](CC)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](CC)O1,True,1,True,SINGLE,2026-03-19 06:58:27.864172
30864,validation_extract,ML00009425_frag_1,ML00009425,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:27.864433
30865,validation_extract,ML00009425_frag_2,ML00009425,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.864656
30866,validation_extract,ML00009425_frag_3,ML00009425,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:27.864864
30867,validation_extract,ML00009425_frag_4,ML00009425,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.865063
30868,validation_extract,ML00009425_frag_5,ML00009425,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.865258
30869,validation_extract,ML00009425_frag_6,ML00009425,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:27.865460
30870,validation_extract,ML00002290_frag_0,ML00002290,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.922288
30871,validation_extract,ML00002290_frag_1,ML00002290,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:27.922561
30872,validation_extract,ML00002290_frag_2,ML00002290,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:27.922805
30873,validation_extract,ML00002290_frag_3,ML00002290,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:27.923166
30874,validation_extract,ML00002290_frag_4,ML00002290,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:27.923785
30875,validation_extract,ML00002290_frag_5,ML00002290,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:27.924050
30876,validation_extract,ML00002290_frag_6,ML00002290,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:27.924327
30877,validation_extract,ML00009198_frag_0,ML00009198,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.003749
30878,validation_extract,ML00009198_frag_1,ML00009198,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.003952
30879,validation_extract,ML00009198_frag_2,ML00009198,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.004149
30880,validation_extract,ML00009198_frag_3,ML00009198,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.004343
30881,validation_extract,ML00009198_frag_4,ML00009198,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.004525
30882,validation_extract,ML00009198_frag_5,ML00009198,,12,[12*]CCNCCO,*CCNCCO,True,1,True,SINGLE,2026-03-19 06:58:28.004765
30883,validation_extract,ML00009198_frag_6,ML00009198,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.005121
30884,validation_extract,ML00009198_frag_7,ML00009198,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.005302
30885,validation_extract,ML00009198_frag_8,ML00009198,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.005482
30886,validation_extract,ML00005983_frag_0,ML00005983,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.057713
30887,validation_extract,ML00005983_frag_1,ML00005983,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:28.058158
30888,validation_extract,ML00005983_frag_2,ML00005983,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.058398
30889,validation_extract,ML00005983_frag_3,ML00005983,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.058630
30890,validation_extract,ML00005983_frag_4,ML00005983,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.058851
30891,validation_extract,ML00005983_frag_5,ML00005983,,12,[12*]CCNCCCN(C)C,*CCNCCCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:28.059152
30892,validation_extract,ML00005983_frag_6,ML00005983,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.059542
30893,validation_extract,ML00005983_frag_7,ML00005983,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.059766
30894,validation_extract,ML00005983_frag_8,ML00005983,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.059981
30895,validation_extract,ML00006435_frag_0,ML00006435,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.132150
30896,validation_extract,ML00006435_frag_1,ML00006435,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:28.132581
30897,validation_extract,ML00006435_frag_2,ML00006435,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.132822
30898,validation_extract,ML00006435_frag_3,ML00006435,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.133046
30899,validation_extract,ML00006435_frag_4,ML00006435,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.133261
30900,validation_extract,ML00006435_frag_5,ML00006435,,12,[12*]CCN1C[C@H](C)C[C@H](C)C1,*CCN1C[C@H](C)C[C@H](C)C1,True,1,True,SINGLE,2026-03-19 06:58:28.133609
30901,validation_extract,ML00006435_frag_6,ML00006435,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.133986
30902,validation_extract,ML00006435_frag_7,ML00006435,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.134205
30903,validation_extract,ML00006435_frag_8,ML00006435,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.134416
30904,validation_extract,ML00006599_frag_0,ML00006599,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.186595
30905,validation_extract,ML00006599_frag_1,ML00006599,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.186766
30906,validation_extract,ML00006599_frag_2,ML00006599,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.186933
30907,validation_extract,ML00006599_frag_3,ML00006599,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.187091
30908,validation_extract,ML00006599_frag_4,ML00006599,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.187243
30909,validation_extract,ML00006599_frag_5,ML00006599,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.187406
30910,validation_extract,ML00006599_frag_6,ML00006599,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.187556
30911,validation_extract,ML00006599_frag_7,ML00006599,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.187707
30912,validation_extract,ML00006599_frag_8,ML00006599,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.187853
30913,validation_extract,ML00003675_frag_0,ML00003675,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.249178
30914,validation_extract,ML00003675_frag_1,ML00003675,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:28.249403
30915,validation_extract,ML00003675_frag_2,ML00003675,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.249608
30916,validation_extract,ML00003675_frag_3,ML00003675,,9,[9*]=NO,*=NO,True,1,True,DOUBLE,2026-03-19 06:58:28.249825
30917,validation_extract,ML00003675_frag_4,ML00003675,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.250024
30918,validation_extract,ML00003675_frag_5,ML00003675,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:28.250339
30919,validation_extract,ML00003675_frag_6,ML00003675,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.250700
30920,validation_extract,ML00003675_frag_7,ML00003675,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.250899
30921,validation_extract,ML00003675_frag_8,ML00003675,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.251090
30922,validation_extract,ML00010949_frag_0,ML00010949,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.301412
30923,validation_extract,ML00010949_frag_1,ML00010949,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.301610
30924,validation_extract,ML00010949_frag_2,ML00010949,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.301800
30925,validation_extract,ML00010949_frag_3,ML00010949,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.301984
30926,validation_extract,ML00010949_frag_4,ML00010949,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.302161
30927,validation_extract,ML00010949_frag_5,ML00010949,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:28.302361
30928,validation_extract,ML00010949_frag_6,ML00010949,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.302698
30929,validation_extract,ML00010949_frag_7,ML00010949,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.302881
30930,validation_extract,ML00010949_frag_8,ML00010949,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.303053
30931,validation_extract,ML00005873_frag_0,ML00005873,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:28.353632
30932,validation_extract,ML00005873_frag_1,ML00005873,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:28.353886
30933,validation_extract,ML00005873_frag_2,ML00005873,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.354142
30934,validation_extract,ML00005873_frag_3,ML00005873,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.354347
30935,validation_extract,ML00005873_frag_4,ML00005873,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.354562
30936,validation_extract,ML00005873_frag_5,ML00005873,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.354767
30937,validation_extract,ML00005873_frag_6,ML00005873,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.354977
30938,validation_extract,ML00005873_frag_7,ML00005873,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:28.355195
30939,validation_extract,ML00006618_frag_0,ML00006618,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.414337
30940,validation_extract,ML00006618_frag_1,ML00006618,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:28.414560
30941,validation_extract,ML00006618_frag_2,ML00006618,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.414778
30942,validation_extract,ML00006618_frag_3,ML00006618,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.414953
30943,validation_extract,ML00006618_frag_4,ML00006618,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.415096
30944,validation_extract,ML00006618_frag_5,ML00006618,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.415255
30945,validation_extract,ML00006618_frag_6,ML00006618,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.415416
30946,validation_extract,ML00006618_frag_7,ML00006618,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.415566
30947,validation_extract,ML00006618_frag_8,ML00006618,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.415724
30948,validation_extract,ML00009578_frag_0,ML00009578,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:28.467271
30949,validation_extract,ML00009578_frag_1,ML00009578,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:28.467512
30950,validation_extract,ML00009578_frag_2,ML00009578,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.467731
30951,validation_extract,ML00009578_frag_3,ML00009578,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.467928
30952,validation_extract,ML00009578_frag_4,ML00009578,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.468115
30953,validation_extract,ML00009578_frag_5,ML00009578,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.468300
30954,validation_extract,ML00009578_frag_6,ML00009578,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.468482
30955,validation_extract,ML00009578_frag_7,ML00009578,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:28.468678
30956,validation_extract,ML00011018_frag_0,ML00011018,,3,[3*]/C(C)=C\c1csc(C)n1,*/C(C)=C\c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:28.517873
30957,validation_extract,ML00011018_frag_1,ML00011018,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.518101
30958,validation_extract,ML00011018_frag_2,ML00011018,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.518296
30959,validation_extract,ML00011018_frag_3,ML00011018,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.518478
30960,validation_extract,ML00011018_frag_4,ML00011018,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.518662
30961,validation_extract,ML00011018_frag_5,ML00011018,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.518838
30962,validation_extract,ML00011018_frag_6,ML00011018,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.519013
30963,validation_extract,ML00011018_frag_7,ML00011018,,15,[15*]O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,*O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.519331
30964,validation_extract,ML00003685_frag_0,ML00003685,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.587958
30965,validation_extract,ML00003685_frag_1,ML00003685,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:28.588217
30966,validation_extract,ML00003685_frag_2,ML00003685,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.588423
30967,validation_extract,ML00003685_frag_3,ML00003685,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.588642
30968,validation_extract,ML00003685_frag_4,ML00003685,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.588835
30969,validation_extract,ML00003685_frag_5,ML00003685,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.589059
30970,validation_extract,ML00003685_frag_6,ML00003685,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.589651
30971,validation_extract,ML00003685_frag_7,ML00003685,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.590349
30972,validation_extract,ML00003685_frag_8,ML00003685,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.590620
30973,validation_extract,ML00007192_frag_0,ML00007192,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:28.645224
30974,validation_extract,ML00007192_frag_1,ML00007192,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.645431
30975,validation_extract,ML00007192_frag_2,ML00007192,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.645612
30976,validation_extract,ML00007192_frag_3,ML00007192,,6,[6*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:58:28.645789
30977,validation_extract,ML00007192_frag_4,ML00007192,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.645963
30978,validation_extract,ML00007192_frag_5,ML00007192,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.646132
30979,validation_extract,ML00007192_frag_6,ML00007192,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.646304
30980,validation_extract,ML00007192_frag_7,ML00007192,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.646478
30981,validation_extract,ML00007192_frag_8,ML00007192,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.646648
30982,validation_extract,ML00007192_frag_9,ML00007192,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.646808
30983,validation_extract,ML00007192_frag_10,ML00007192,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.646970
30984,validation_extract,ML00007694_frag_0,ML00007694,,3,[3*]/C(C)=C/c1coc(C)n1,*/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:28.704610
30985,validation_extract,ML00007694_frag_1,ML00007694,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.704920
30986,validation_extract,ML00007694_frag_2,ML00007694,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.705101
30987,validation_extract,ML00007694_frag_3,ML00007694,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.705267
30988,validation_extract,ML00007694_frag_4,ML00007694,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.705431
30989,validation_extract,ML00007694_frag_5,ML00007694,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.705604
30990,validation_extract,ML00007694_frag_6,ML00007694,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.705920
30991,validation_extract,ML00007694_frag_7,ML00007694,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.706178
30992,validation_extract,ML00007522_frag_0,ML00007522,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.763693
30993,validation_extract,ML00007522_frag_1,ML00007522,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1C,*=NOC(=O)COc1ccc(Cl)cc1C,True,1,True,DOUBLE,2026-03-19 06:58:28.764100
30994,validation_extract,ML00002536_frag_0,ML00002536,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.795708
30995,validation_extract,ML00002536_frag_1,ML00002536,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:28.795972
30996,validation_extract,ML00002536_frag_2,ML00002536,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.796192
30997,validation_extract,ML00002536_frag_3,ML00002536,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:28.796447
30998,validation_extract,ML00002536_frag_4,ML00002536,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.797060
30999,validation_extract,ML00002536_frag_5,ML00002536,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:28.797337
31000,validation_extract,ML00002536_frag_6,ML00002536,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:28.797602
31001,validation_extract,ML00006857_frag_0,ML00006857,,6,[6*]=NOC(=O)COc1ccc(C)cc1,*=NOC(=O)COc1ccc(C)cc1,True,1,True,DOUBLE,2026-03-19 06:58:28.851973
31002,validation_extract,ML00002664_frag_0,ML00002664,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.892496
31003,validation_extract,ML00002664_frag_1,ML00002664,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:28.892869
31004,validation_extract,ML00002664_frag_2,ML00002664,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.893091
31005,validation_extract,ML00002664_frag_3,ML00002664,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.893303
31006,validation_extract,ML00002664_frag_4,ML00002664,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.893507
31007,validation_extract,ML00002664_frag_5,ML00002664,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:28.893735
31008,validation_extract,ML00002664_frag_6,ML00002664,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:28.894071
31009,validation_extract,ML00002664_frag_7,ML00002664,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.894280
31010,validation_extract,ML00002664_frag_8,ML00002664,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:28.894514
31011,validation_extract,ML00003393_frag_0,ML00003393,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:28.944772
31012,validation_extract,ML00003393_frag_1,ML00003393,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:28.945188
31013,validation_extract,ML00003393_frag_2,ML00003393,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.945412
31014,validation_extract,ML00003393_frag_3,ML00003393,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:28.945637
31015,validation_extract,ML00003393_frag_4,ML00003393,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.945837
31016,validation_extract,ML00003393_frag_5,ML00003393,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:28.946068
31017,validation_extract,ML00003393_frag_6,ML00003393,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:28.946442
31018,validation_extract,ML00003393_frag_7,ML00003393,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:28.946656
31019,validation_extract,ML00003393_frag_8,ML00003393,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:28.946854
31020,validation_extract,ML00009852_frag_0,ML00009852,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:29.003446
31021,validation_extract,ML00009852_frag_1,ML00009852,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.003679
31022,validation_extract,ML00009852_frag_2,ML00009852,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.003869
31023,validation_extract,ML00009852_frag_3,ML00009852,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.004059
31024,validation_extract,ML00009852_frag_4,ML00009852,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.004241
31025,validation_extract,ML00009852_frag_5,ML00009852,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.004417
31026,validation_extract,ML00009852_frag_6,ML00009852,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.004600
31027,validation_extract,ML00009852_frag_7,ML00009852,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.004779
31028,validation_extract,ML00004379_frag_0,ML00004379,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.060986
31029,validation_extract,ML00004379_frag_1,ML00004379,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:29.061467
31030,validation_extract,ML00004379_frag_2,ML00004379,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.061736
31031,validation_extract,ML00004379_frag_3,ML00004379,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.061979
31032,validation_extract,ML00004379_frag_4,ML00004379,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.062225
31033,validation_extract,ML00004379_frag_5,ML00004379,,12,[12*]CCOc1cccc(N(C)C)c1,*CCOc1cccc(N(C)C)c1,True,1,True,SINGLE,2026-03-19 06:58:29.062610
31034,validation_extract,ML00004379_frag_6,ML00004379,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.063156
31035,validation_extract,ML00004379_frag_7,ML00004379,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.063411
31036,validation_extract,ML00004379_frag_8,ML00004379,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.063648
31037,validation_extract,ML00003891_frag_0,ML00003891,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.125895
31038,validation_extract,ML00003891_frag_1,ML00003891,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:29.126195
31039,validation_extract,ML00003891_frag_2,ML00003891,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.126434
31040,validation_extract,ML00003891_frag_3,ML00003891,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:29.126671
31041,validation_extract,ML00003891_frag_4,ML00003891,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.127174
31042,validation_extract,ML00003891_frag_5,ML00003891,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.127411
31043,validation_extract,ML00003891_frag_6,ML00003891,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:29.127652
31044,validation_extract,ML00009465_frag_0,ML00009465,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.173046
31045,validation_extract,ML00009465_frag_1,ML00009465,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.173293
31046,validation_extract,ML00009465_frag_2,ML00009465,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.173568
31047,validation_extract,ML00009465_frag_3,ML00009465,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.173786
31048,validation_extract,ML00009465_frag_4,ML00009465,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.173997
31049,validation_extract,ML00009465_frag_5,ML00009465,,12,[12*]CCNCCCN(C)C,*CCNCCCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:29.174292
31050,validation_extract,ML00009465_frag_6,ML00009465,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.174659
31051,validation_extract,ML00009465_frag_7,ML00009465,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.174844
31052,validation_extract,ML00009465_frag_8,ML00009465,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.175016
31053,validation_extract,ML00006547_frag_0,ML00006547,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.228094
31054,validation_extract,ML00006547_frag_1,ML00006547,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:29.228532
31055,validation_extract,ML00006547_frag_2,ML00006547,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.228783
31056,validation_extract,ML00006547_frag_3,ML00006547,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.229020
31057,validation_extract,ML00006547_frag_4,ML00006547,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.229245
31058,validation_extract,ML00006547_frag_5,ML00006547,,12,[12*]CCOc1ncnc2ccccc12,*CCOc1ncnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:58:29.229649
31059,validation_extract,ML00006547_frag_6,ML00006547,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.230043
31060,validation_extract,ML00006547_frag_7,ML00006547,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.230275
31061,validation_extract,ML00006547_frag_8,ML00006547,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.230498
31062,validation_extract,ML00004572_frag_0,ML00004572,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.285323
31063,validation_extract,ML00004572_frag_1,ML00004572,,4,[4*]CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:29.285803
31064,validation_extract,ML00004572_frag_2,ML00004572,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.286067
31065,validation_extract,ML00004572_frag_3,ML00004572,,9,[9*]=NOCCOc1ccccc1,*=NOCCOc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:29.286476
31066,validation_extract,ML00004572_frag_4,ML00004572,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.286725
31067,validation_extract,ML00004572_frag_5,ML00004572,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:29.287083
31068,validation_extract,ML00004572_frag_6,ML00004572,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.287493
31069,validation_extract,ML00004572_frag_7,ML00004572,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.287741
31070,validation_extract,ML00004572_frag_8,ML00004572,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.287987
31071,validation_extract,ML00003495_frag_0,ML00003495,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.345521
31072,validation_extract,ML00003495_frag_1,ML00003495,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.345750
31073,validation_extract,ML00003495_frag_2,ML00003495,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.345953
31074,validation_extract,ML00003495_frag_3,ML00003495,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:29.346184
31075,validation_extract,ML00003495_frag_4,ML00003495,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:29.346648
31076,validation_extract,ML00003495_frag_5,ML00003495,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.346869
31077,validation_extract,ML00003495_frag_6,ML00003495,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:29.347102
31078,validation_extract,ML00010585_frag_0,ML00010585,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.392235
31079,validation_extract,ML00010585_frag_1,ML00010585,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.392430
31080,validation_extract,ML00010585_frag_2,ML00010585,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.392618
31081,validation_extract,ML00010585_frag_3,ML00010585,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.392800
31082,validation_extract,ML00010585_frag_4,ML00010585,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.392973
31083,validation_extract,ML00010585_frag_5,ML00010585,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:29.393167
31084,validation_extract,ML00010585_frag_6,ML00010585,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.393499
31085,validation_extract,ML00010585_frag_7,ML00010585,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.393686
31086,validation_extract,ML00010585_frag_8,ML00010585,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.393856
31087,validation_extract,ML00003395_frag_0,ML00003395,,3,[3*]CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:29.442871
31088,validation_extract,ML00003395_frag_1,ML00003395,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.443118
31089,validation_extract,ML00003395_frag_2,ML00003395,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.443350
31090,validation_extract,ML00003395_frag_3,ML00003395,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.443571
31091,validation_extract,ML00003395_frag_4,ML00003395,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.443789
31092,validation_extract,ML00003395_frag_5,ML00003395,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:29.444025
31093,validation_extract,ML00003395_frag_6,ML00003395,,13,[13*]CO[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1,*CO[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:29.444392
31094,validation_extract,ML00003395_frag_7,ML00003395,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.444599
31095,validation_extract,ML00003395_frag_8,ML00003395,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.444804
31096,validation_extract,ML00001996_frag_0,ML00001996,CHEMBL4091328,3,[3*]C(C)=C/C=C/C[C@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C,*C(C)=C/C=C/C[C@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:58:29.494123
31097,validation_extract,ML00001996_frag_1,ML00001996,CHEMBL4091328,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.494340
31098,validation_extract,ML00001996_frag_2,ML00001996,CHEMBL4091328,9,[9*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:29.494575
31099,validation_extract,ML00001996_frag_3,ML00001996,CHEMBL4091328,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.494762
31100,validation_extract,ML00001996_frag_4,ML00001996,CHEMBL4091328,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.494947
31101,validation_extract,ML00001996_frag_5,ML00001996,CHEMBL4091328,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.495126
31102,validation_extract,ML00001996_frag_6,ML00001996,CHEMBL4091328,13,[13*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:58:29.495305
31103,validation_extract,ML00001996_frag_7,ML00001996,CHEMBL4091328,14,[14*]OO,*OO,True,1,True,SINGLE,2026-03-19 06:58:29.495496
31104,validation_extract,ML00003494_frag_0,ML00003494,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.550234
31105,validation_extract,ML00003494_frag_1,ML00003494,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.550457
31106,validation_extract,ML00003494_frag_2,ML00003494,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.550661
31107,validation_extract,ML00003494_frag_3,ML00003494,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:29.550888
31108,validation_extract,ML00003494_frag_4,ML00003494,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.551398
31109,validation_extract,ML00003494_frag_5,ML00003494,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.551619
31110,validation_extract,ML00003494_frag_6,ML00003494,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:29.551854
31111,validation_extract,ML00000180_frag_0,ML00000180,CHEMBL196415,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:29.618765
31112,validation_extract,ML00000180_frag_1,ML00000180,CHEMBL196415,6,[6*]CF,*CF,True,1,True,SINGLE,2026-03-19 06:58:29.618985
31113,validation_extract,ML00000180_frag_2,ML00000180,CHEMBL196415,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.619175
31114,validation_extract,ML00000180_frag_3,ML00000180,CHEMBL196415,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.619347
31115,validation_extract,ML00000180_frag_4,ML00000180,CHEMBL196415,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.619518
31116,validation_extract,ML00000180_frag_5,ML00000180,CHEMBL196415,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.619687
31117,validation_extract,ML00000180_frag_6,ML00000180,CHEMBL196415,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.619853
31118,validation_extract,ML00000180_frag_7,ML00000180,CHEMBL196415,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.620016
31119,validation_extract,ML00000180_frag_8,ML00000180,CHEMBL196415,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.620178
31120,validation_extract,ML00008780_frag_0,ML00008780,,6,[6*]=NOCC=C,*=NOCC=C,True,1,True,DOUBLE,2026-03-19 06:58:29.667849
31121,validation_extract,ML00009537_frag_0,ML00009537,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.693016
31122,validation_extract,ML00009537_frag_1,ML00009537,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:29.693434
31123,validation_extract,ML00009537_frag_2,ML00009537,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.693654
31124,validation_extract,ML00009537_frag_3,ML00009537,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.693855
31125,validation_extract,ML00009537_frag_4,ML00009537,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.694049
31126,validation_extract,ML00009537_frag_5,ML00009537,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.694401
31127,validation_extract,ML00009537_frag_6,ML00009537,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.694598
31128,validation_extract,ML00005814_frag_0,ML00005814,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:29.741515
31129,validation_extract,ML00005814_frag_1,ML00005814,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.741784
31130,validation_extract,ML00005814_frag_2,ML00005814,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.742015
31131,validation_extract,ML00005814_frag_3,ML00005814,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.742260
31132,validation_extract,ML00005814_frag_4,ML00005814,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.742490
31133,validation_extract,ML00005814_frag_5,ML00005814,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.742696
31134,validation_extract,ML00004861_frag_0,ML00004861,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.789241
31135,validation_extract,ML00004861_frag_1,ML00004861,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:29.789720
31136,validation_extract,ML00004861_frag_2,ML00004861,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.790066
31137,validation_extract,ML00004861_frag_3,ML00004861,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.790733
31138,validation_extract,ML00004861_frag_4,ML00004861,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.791027
31139,validation_extract,ML00004861_frag_5,ML00004861,,12,[12*]CCOc1cc(Cl)cc(Cl)c1,*CCOc1cc(Cl)cc(Cl)c1,True,1,True,SINGLE,2026-03-19 06:58:29.791512
31140,validation_extract,ML00004861_frag_6,ML00004861,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.792084
31141,validation_extract,ML00004861_frag_7,ML00004861,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.792343
31142,validation_extract,ML00004861_frag_8,ML00004861,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.792595
31143,validation_extract,ML00004169_frag_0,ML00004169,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:29.847028
31144,validation_extract,ML00004169_frag_1,ML00004169,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.847244
31145,validation_extract,ML00004169_frag_2,ML00004169,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.847445
31146,validation_extract,ML00004169_frag_3,ML00004169,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:29.847648
31147,validation_extract,ML00004169_frag_4,ML00004169,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.847843
31148,validation_extract,ML00004169_frag_5,ML00004169,,12,[12*]CCN(C)CCCN(C)C(=O)[C@H](C)N,*CCN(C)CCCN(C)C(=O)[C@H](C)N,True,1,True,SINGLE,2026-03-19 06:58:29.848213
31149,validation_extract,ML00004169_frag_6,ML00004169,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:29.848560
31150,validation_extract,ML00004169_frag_7,ML00004169,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.848763
31151,validation_extract,ML00004169_frag_8,ML00004169,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.848957
31152,validation_extract,ML00007267_frag_0,ML00007267,,3,[3*]C(C)(C)O,*C(C)(C)O,True,1,True,SINGLE,2026-03-19 06:58:29.900054
31153,validation_extract,ML00007267_frag_1,ML00007267,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.900257
31154,validation_extract,ML00007267_frag_2,ML00007267,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.900446
31155,validation_extract,ML00005927_frag_0,ML00005927,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:29.942196
31156,validation_extract,ML00005927_frag_1,ML00005927,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.942449
31157,validation_extract,ML00005927_frag_2,ML00005927,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.942670
31158,validation_extract,ML00005927_frag_3,ML00005927,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.942879
31159,validation_extract,ML00005927_frag_4,ML00005927,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.943080
31160,validation_extract,ML00005927_frag_5,ML00005927,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.943279
31161,validation_extract,ML00005927_frag_6,ML00005927,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.943479
31162,validation_extract,ML00005927_frag_7,ML00005927,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.943692
31163,validation_extract,ML00009593_frag_0,ML00009593,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:29.990495
31164,validation_extract,ML00009593_frag_1,ML00009593,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.990728
31165,validation_extract,ML00009593_frag_2,ML00009593,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.990933
31166,validation_extract,ML00009593_frag_3,ML00009593,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.991124
31167,validation_extract,ML00009593_frag_4,ML00009593,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:29.991311
31168,validation_extract,ML00009593_frag_5,ML00009593,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.991496
31169,validation_extract,ML00009593_frag_6,ML00009593,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:29.991679
31170,validation_extract,ML00009593_frag_7,ML00009593,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:29.991876
31171,validation_extract,ML00001347_frag_0,ML00001347,CHEMBL3244596,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.039510
31172,validation_extract,ML00001347_frag_1,ML00001347,CHEMBL3244596,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.039792
31173,validation_extract,ML00001347_frag_2,ML00001347,CHEMBL3244596,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.040006
31174,validation_extract,ML00001347_frag_3,ML00001347,CHEMBL3244596,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.040317
31175,validation_extract,ML00001347_frag_4,ML00001347,CHEMBL3244596,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.040913
31176,validation_extract,ML00001347_frag_5,ML00001347,CHEMBL3244596,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.041154
31177,validation_extract,ML00001347_frag_6,ML00001347,CHEMBL3244596,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.041372
31178,validation_extract,ML00002303_frag_0,ML00002303,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.101475
31179,validation_extract,ML00002303_frag_1,ML00002303,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.101721
31180,validation_extract,ML00002303_frag_2,ML00002303,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.101937
31181,validation_extract,ML00002303_frag_3,ML00002303,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.102181
31182,validation_extract,ML00002303_frag_4,ML00002303,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.102740
31183,validation_extract,ML00002303_frag_5,ML00002303,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.102974
31184,validation_extract,ML00002303_frag_6,ML00002303,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:30.103250
31185,validation_extract,ML00005888_frag_0,ML00005888,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.150510
31186,validation_extract,ML00005888_frag_1,ML00005888,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:30.151075
31187,validation_extract,ML00005888_frag_2,ML00005888,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.151331
31188,validation_extract,ML00005888_frag_3,ML00005888,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.151568
31189,validation_extract,ML00005888_frag_4,ML00005888,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.151802
31190,validation_extract,ML00005888_frag_5,ML00005888,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.152172
31191,validation_extract,ML00005888_frag_6,ML00005888,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.152701
31192,validation_extract,ML00005888_frag_7,ML00005888,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.153015
31193,validation_extract,ML00005888_frag_8,ML00005888,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.153249
31194,validation_extract,ML00006518_frag_0,ML00006518,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.211547
31195,validation_extract,ML00006518_frag_1,ML00006518,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:30.212005
31196,validation_extract,ML00006518_frag_2,ML00006518,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.212277
31197,validation_extract,ML00006518_frag_3,ML00006518,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.212520
31198,validation_extract,ML00006518_frag_4,ML00006518,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.212761
31199,validation_extract,ML00006518_frag_5,ML00006518,,12,[12*]CCNc1ccc(OC(C)=O)cc1,*CCNc1ccc(OC(C)=O)cc1,True,1,True,SINGLE,2026-03-19 06:58:30.213183
31200,validation_extract,ML00006518_frag_6,ML00006518,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.213580
31201,validation_extract,ML00006518_frag_7,ML00006518,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.213818
31202,validation_extract,ML00006518_frag_8,ML00006518,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.214046
31203,validation_extract,ML00004624_frag_0,ML00004624,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.269789
31204,validation_extract,ML00004624_frag_1,ML00004624,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.270074
31205,validation_extract,ML00004624_frag_2,ML00004624,,6,[6*]N(C)CCCc1cnc2ccccc2c1,*N(C)CCCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:58:30.270531
31206,validation_extract,ML00004624_frag_3,ML00004624,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.270825
31207,validation_extract,ML00004624_frag_4,ML00004624,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.271086
31208,validation_extract,ML00004624_frag_5,ML00004624,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.271363
31209,validation_extract,ML00004624_frag_6,ML00004624,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.271941
31210,validation_extract,ML00004624_frag_7,ML00004624,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.272208
31211,validation_extract,ML00004624_frag_8,ML00004624,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:30.272513
31212,validation_extract,ML00010947_frag_0,ML00010947,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.326005
31213,validation_extract,ML00010947_frag_1,ML00010947,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.326210
31214,validation_extract,ML00010947_frag_2,ML00010947,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.326398
31215,validation_extract,ML00010947_frag_3,ML00010947,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.326585
31216,validation_extract,ML00010947_frag_4,ML00010947,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.326760
31217,validation_extract,ML00010947_frag_5,ML00010947,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.326960
31218,validation_extract,ML00010947_frag_6,ML00010947,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.327294
31219,validation_extract,ML00010947_frag_7,ML00010947,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.327475
31220,validation_extract,ML00010947_frag_8,ML00010947,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.327647
31221,validation_extract,ML00001551_frag_0,ML00001551,CHEMBL3650147,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.379099
31222,validation_extract,ML00001551_frag_1,ML00001551,CHEMBL3650147,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.379455
31223,validation_extract,ML00001551_frag_2,ML00001551,CHEMBL3650147,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.379796
31224,validation_extract,ML00001551_frag_3,ML00001551,CHEMBL3650147,7,[7*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.380067
31225,validation_extract,ML00001551_frag_4,ML00001551,CHEMBL3650147,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.380331
31226,validation_extract,ML00001551_frag_5,ML00001551,CHEMBL3650147,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.380591
31227,validation_extract,ML00001551_frag_6,ML00001551,CHEMBL3650147,12,[12*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.380864
31228,validation_extract,ML00001551_frag_7,ML00001551,CHEMBL3650147,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N2CCOCC2)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.381376
31229,validation_extract,ML00001551_frag_8,ML00001551,CHEMBL3650147,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.381646
31230,validation_extract,ML00001551_frag_9,ML00001551,CHEMBL3650147,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.381902
31231,validation_extract,ML00001551_frag_10,ML00001551,CHEMBL3650147,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.382157
31232,validation_extract,ML00009065_frag_0,ML00009065,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.444308
31233,validation_extract,ML00009065_frag_1,ML00009065,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.444698
31234,validation_extract,ML00009065_frag_2,ML00009065,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.444916
31235,validation_extract,ML00009065_frag_3,ML00009065,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.445117
31236,validation_extract,ML00009065_frag_4,ML00009065,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.445310
31237,validation_extract,ML00009065_frag_5,ML00009065,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.445652
31238,validation_extract,ML00009065_frag_6,ML00009065,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.445850
31239,validation_extract,ML00001593_frag_0,ML00001593,CHEMBL3251872,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.492645
31240,validation_extract,ML00001593_frag_1,ML00001593,CHEMBL3251872,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.492884
31241,validation_extract,ML00001593_frag_2,ML00001593,CHEMBL3251872,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.493099
31242,validation_extract,ML00001593_frag_3,ML00001593,CHEMBL3251872,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.493343
31243,validation_extract,ML00001593_frag_4,ML00001593,CHEMBL3251872,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.493950
31244,validation_extract,ML00001593_frag_5,ML00001593,CHEMBL3251872,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.494187
31245,validation_extract,ML00001593_frag_6,ML00001593,CHEMBL3251872,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.494433
31246,validation_extract,ML00006878_frag_0,ML00006878,,6,[6*]NS(=O)(=O)c1cc(Cl)ccc1Cl,*NS(=O)(=O)c1cc(Cl)ccc1Cl,True,1,True,SINGLE,2026-03-19 06:58:30.544858
31247,validation_extract,ML00007208_frag_0,ML00007208,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)O,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:30.568068
31248,validation_extract,ML00007208_frag_1,ML00007208,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.568264
31249,validation_extract,ML00007208_frag_2,ML00007208,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.568438
31250,validation_extract,ML00007208_frag_3,ML00007208,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.568603
31251,validation_extract,ML00007208_frag_4,ML00007208,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.568768
31252,validation_extract,ML00007208_frag_5,ML00007208,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.568930
31253,validation_extract,ML00007208_frag_6,ML00007208,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.569089
31254,validation_extract,ML00007208_frag_7,ML00007208,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.569263
31255,validation_extract,ML00002921_frag_0,ML00002921,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.617003
31256,validation_extract,ML00002921_frag_1,ML00002921,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:30.617392
31257,validation_extract,ML00002921_frag_2,ML00002921,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.617618
31258,validation_extract,ML00002921_frag_3,ML00002921,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.617854
31259,validation_extract,ML00002921_frag_4,ML00002921,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.618346
31260,validation_extract,ML00002921_frag_5,ML00002921,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.618571
31261,validation_extract,ML00002921_frag_6,ML00002921,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.618778
31262,validation_extract,ML00000202_frag_0,ML00000202,CHEMBL1515216,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)C(C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:30.662524
31263,validation_extract,ML00000202_frag_1,ML00000202,CHEMBL1515216,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.662743
31264,validation_extract,ML00000202_frag_2,ML00000202,CHEMBL1515216,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.662937
31265,validation_extract,ML00000202_frag_3,ML00000202,CHEMBL1515216,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.663119
31266,validation_extract,ML00000202_frag_4,ML00000202,CHEMBL1515216,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.663301
31267,validation_extract,ML00000202_frag_5,ML00000202,CHEMBL1515216,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.663482
31268,validation_extract,ML00000202_frag_6,ML00000202,CHEMBL1515216,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.663656
31269,validation_extract,ML00000202_frag_7,ML00000202,CHEMBL1515216,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.663843
31270,validation_extract,ML00009057_frag_0,ML00009057,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.711035
31271,validation_extract,ML00009057_frag_1,ML00009057,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.711242
31272,validation_extract,ML00009057_frag_2,ML00009057,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.711444
31273,validation_extract,ML00009057_frag_3,ML00009057,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.711641
31274,validation_extract,ML00009057_frag_4,ML00009057,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.711829
31275,validation_extract,ML00009057_frag_5,ML00009057,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.712042
31276,validation_extract,ML00009057_frag_6,ML00009057,,13,[13*]O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,*O[C@@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.712422
31277,validation_extract,ML00009057_frag_7,ML00009057,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.712616
31278,validation_extract,ML00009057_frag_8,ML00009057,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.712842
31279,validation_extract,ML00003779_frag_0,ML00003779,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.763875
31280,validation_extract,ML00003779_frag_1,ML00003779,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.764093
31281,validation_extract,ML00003779_frag_2,ML00003779,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.764295
31282,validation_extract,ML00003779_frag_3,ML00003779,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.764519
31283,validation_extract,ML00003779_frag_4,ML00003779,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.765009
31284,validation_extract,ML00003779_frag_5,ML00003779,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.765249
31285,validation_extract,ML00003779_frag_6,ML00003779,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:30.765489
31286,validation_extract,ML00004596_frag_0,ML00004596,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.811294
31287,validation_extract,ML00004596_frag_1,ML00004596,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.811554
31288,validation_extract,ML00004596_frag_2,ML00004596,,6,[6*]N(C)CCCCCc1ccccc1,*N(C)CCCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:30.811958
31289,validation_extract,ML00004596_frag_3,ML00004596,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.812245
31290,validation_extract,ML00004596_frag_4,ML00004596,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.812493
31291,validation_extract,ML00004596_frag_5,ML00004596,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:30.812756
31292,validation_extract,ML00004596_frag_6,ML00004596,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.813329
31293,validation_extract,ML00004596_frag_7,ML00004596,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:30.813591
31294,validation_extract,ML00004596_frag_8,ML00004596,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:30.813873
31295,validation_extract,ML00008807_frag_0,ML00008807,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.863521
31296,validation_extract,ML00008807_frag_1,ML00008807,,13,[13*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:30.863747
31297,validation_extract,ML00008807_frag_2,ML00008807,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.863927
31298,validation_extract,ML00006709_frag_0,ML00006709,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1,*=NOC(=O)COc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:30.892412
31299,validation_extract,ML00006951_frag_0,ML00006951,,3,[3*]CCCCC,*CCCCC,True,1,True,SINGLE,2026-03-19 06:58:30.914904
31300,validation_extract,ML00002386_frag_0,ML00002386,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:30.939030
31301,validation_extract,ML00002386_frag_1,ML00002386,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:30.939449
31302,validation_extract,ML00002386_frag_2,ML00002386,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.939682
31303,validation_extract,ML00002386_frag_3,ML00002386,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:30.939909
31304,validation_extract,ML00002386_frag_4,ML00002386,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.940123
31305,validation_extract,ML00002386_frag_5,ML00002386,,12,[12*]CCOC(C(F)(F)F)C(F)(F)F,*CCOC(C(F)(F)F)C(F)(F)F,True,1,True,SINGLE,2026-03-19 06:58:30.940447
31306,validation_extract,ML00002386_frag_6,ML00002386,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:30.940867
31307,validation_extract,ML00002386_frag_7,ML00002386,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:30.941162
31308,validation_extract,ML00002386_frag_8,ML00002386,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:30.941387
31309,validation_extract,ML00003492_frag_0,ML00003492,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.004834
31310,validation_extract,ML00003492_frag_1,ML00003492,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.005087
31311,validation_extract,ML00003492_frag_2,ML00003492,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.005310
31312,validation_extract,ML00003492_frag_3,ML00003492,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.005565
31313,validation_extract,ML00003492_frag_4,ML00003492,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.006116
31314,validation_extract,ML00003492_frag_5,ML00003492,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.006352
31315,validation_extract,ML00003492_frag_6,ML00003492,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:31.006602
31316,validation_extract,ML00002661_frag_0,ML00002661,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.059573
31317,validation_extract,ML00002661_frag_1,ML00002661,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:31.059872
31318,validation_extract,ML00002661_frag_2,ML00002661,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.060091
31319,validation_extract,ML00002661_frag_3,ML00002661,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.060334
31320,validation_extract,ML00002661_frag_4,ML00002661,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.060857
31321,validation_extract,ML00002661_frag_5,ML00002661,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.061093
31322,validation_extract,ML00002661_frag_6,ML00002661,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:31.061358
31323,validation_extract,ML00001625_frag_0,ML00001625,CHEMBL3244606,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.106797
31324,validation_extract,ML00001625_frag_1,ML00001625,CHEMBL3244606,9,[9*]OC(=O)CCC(=O)O,*OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:31.107121
31325,validation_extract,ML00001625_frag_2,ML00001625,CHEMBL3244606,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.107361
31326,validation_extract,ML00001625_frag_3,ML00001625,CHEMBL3244606,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.107613
31327,validation_extract,ML00001625_frag_4,ML00001625,CHEMBL3244606,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:31.108231
31328,validation_extract,ML00001625_frag_5,ML00001625,CHEMBL3244606,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.108482
31329,validation_extract,ML00001625_frag_6,ML00001625,CHEMBL3244606,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.108706
31330,validation_extract,ML00003561_frag_0,ML00003561,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:31.168025
31331,validation_extract,ML00003561_frag_1,ML00003561,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:31.168248
31332,validation_extract,ML00003561_frag_2,ML00003561,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.168448
31333,validation_extract,ML00003561_frag_3,ML00003561,,9,[9*]=NOCc1ccccc1,*=NOCc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:31.168786
31334,validation_extract,ML00003561_frag_4,ML00003561,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.168982
31335,validation_extract,ML00003561_frag_5,ML00003561,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.169194
31336,validation_extract,ML00003561_frag_6,ML00003561,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.169550
31337,validation_extract,ML00003561_frag_7,ML00003561,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.169744
31338,validation_extract,ML00003561_frag_8,ML00003561,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.169927
31339,validation_extract,ML00004563_frag_0,ML00004563,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.247596
31340,validation_extract,ML00004563_frag_1,ML00004563,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.247873
31341,validation_extract,ML00004563_frag_2,ML00004563,,6,[6*]N(C)CCCc1cccc2ccccc12,*N(C)CCCc1cccc2ccccc12,True,1,True,SINGLE,2026-03-19 06:58:31.248324
31342,validation_extract,ML00004563_frag_3,ML00004563,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:31.248627
31343,validation_extract,ML00004563_frag_4,ML00004563,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.248890
31344,validation_extract,ML00004563_frag_5,ML00004563,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.249173
31345,validation_extract,ML00004563_frag_6,ML00004563,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.249758
31346,validation_extract,ML00004563_frag_7,ML00004563,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.250027
31347,validation_extract,ML00004563_frag_8,ML00004563,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:31.250317
31348,validation_extract,ML00009871_frag_0,ML00009871,,3,[3*]C(C)=C[C@@H](C)NC(C)=O,*C(C)=C[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:31.300577
31349,validation_extract,ML00009871_frag_1,ML00009871,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.300783
31350,validation_extract,ML00009871_frag_2,ML00009871,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.300976
31351,validation_extract,ML00009871_frag_3,ML00009871,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.301190
31352,validation_extract,ML00009871_frag_4,ML00009871,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.301400
31353,validation_extract,ML00005474_frag_0,ML00005474,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.345338
31354,validation_extract,ML00005474_frag_1,ML00005474,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:31.345787
31355,validation_extract,ML00005474_frag_2,ML00005474,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.346027
31356,validation_extract,ML00005474_frag_3,ML00005474,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.346296
31357,validation_extract,ML00005474_frag_4,ML00005474,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.346813
31358,validation_extract,ML00005474_frag_5,ML00005474,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.347060
31359,validation_extract,ML00005474_frag_6,ML00005474,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:31.347320
31360,validation_extract,ML00002725_frag_0,ML00002725,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:31.393947
31361,validation_extract,ML00002725_frag_1,ML00002725,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:31.394320
31362,validation_extract,ML00002725_frag_2,ML00002725,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.394547
31363,validation_extract,ML00002725_frag_3,ML00002725,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:31.394762
31364,validation_extract,ML00002725_frag_4,ML00002725,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.394970
31365,validation_extract,ML00002725_frag_5,ML00002725,,12,[12*]C/C=C/C(=O)OCC,*C/C=C/C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:58:31.395257
31366,validation_extract,ML00002725_frag_6,ML00002725,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:31.395596
31367,validation_extract,ML00002725_frag_7,ML00002725,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.395807
31368,validation_extract,ML00002725_frag_8,ML00002725,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.396010
31369,validation_extract,ML00003922_frag_0,ML00003922,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.447313
31370,validation_extract,ML00003922_frag_1,ML00003922,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.447536
31371,validation_extract,ML00003922_frag_2,ML00003922,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.447740
31372,validation_extract,ML00003922_frag_3,ML00003922,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.447966
31373,validation_extract,ML00003922_frag_4,ML00003922,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.448513
31374,validation_extract,ML00003922_frag_5,ML00003922,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.448760
31375,validation_extract,ML00003922_frag_6,ML00003922,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.449031
31376,validation_extract,ML00006410_frag_0,ML00006410,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.496075
31377,validation_extract,ML00006410_frag_1,ML00006410,,9,[9*]O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:31.496499
31378,validation_extract,ML00006410_frag_2,ML00006410,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.496736
31379,validation_extract,ML00006410_frag_3,ML00006410,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.496993
31380,validation_extract,ML00006410_frag_4,ML00006410,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.497516
31381,validation_extract,ML00006410_frag_5,ML00006410,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.497768
31382,validation_extract,ML00006410_frag_6,ML00006410,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:31.498040
31383,validation_extract,ML00007159_frag_0,ML00007159,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:31.543522
31384,validation_extract,ML00007159_frag_1,ML00007159,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.543716
31385,validation_extract,ML00007159_frag_2,ML00007159,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.543898
31386,validation_extract,ML00007159_frag_3,ML00007159,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.544067
31387,validation_extract,ML00007159_frag_4,ML00007159,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.544231
31388,validation_extract,ML00007159_frag_5,ML00007159,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:31.544397
31389,validation_extract,ML00007159_frag_6,ML00007159,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.544556
31390,validation_extract,ML00007159_frag_7,ML00007159,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.544713
31391,validation_extract,ML00007159_frag_8,ML00007159,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.544875
31392,validation_extract,ML00001302_frag_0,ML00001302,CHEMBL3251852,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.596425
31393,validation_extract,ML00001302_frag_1,ML00001302,CHEMBL3251852,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.596663
31394,validation_extract,ML00001302_frag_2,ML00001302,CHEMBL3251852,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.596875
31395,validation_extract,ML00001302_frag_3,ML00001302,CHEMBL3251852,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.597112
31396,validation_extract,ML00001302_frag_4,ML00001302,CHEMBL3251852,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.597661
31397,validation_extract,ML00001302_frag_5,ML00001302,CHEMBL3251852,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.597890
31398,validation_extract,ML00001302_frag_6,ML00001302,CHEMBL3251852,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:31.598128
31399,validation_extract,ML00008889_frag_0,ML00008889,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:31.643035
31400,validation_extract,ML00008889_frag_1,ML00008889,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.643228
31401,validation_extract,ML00008889_frag_2,ML00008889,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.643433
31402,validation_extract,ML00008889_frag_3,ML00008889,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:31.643616
31403,validation_extract,ML00008889_frag_4,ML00008889,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.643793
31404,validation_extract,ML00008889_frag_5,ML00008889,,12,[12*]CCNCC(O)CO,*CCNCC(O)CO,True,1,True,SINGLE,2026-03-19 06:58:31.644042
31405,validation_extract,ML00008889_frag_6,ML00008889,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.644366
31406,validation_extract,ML00008889_frag_7,ML00008889,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.644546
31407,validation_extract,ML00008889_frag_8,ML00008889,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.644711
31408,validation_extract,ML00006811_frag_0,ML00006811,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.692726
31409,validation_extract,ML00006811_frag_1,ML00006811,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1Cl,*=NOC(=O)COc1ccc(Cl)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:58:31.693068
31410,validation_extract,ML00004281_frag_0,ML00004281,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.720516
31411,validation_extract,ML00004281_frag_1,ML00004281,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:31.720774
31412,validation_extract,ML00004281_frag_2,ML00004281,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.721004
31413,validation_extract,ML00004281_frag_3,ML00004281,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.721245
31414,validation_extract,ML00004281_frag_4,ML00004281,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:31.721746
31415,validation_extract,ML00004281_frag_5,ML00004281,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.721981
31416,validation_extract,ML00004281_frag_6,ML00004281,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:31.722235
31417,validation_extract,ML00009625_frag_0,ML00009625,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.766103
31418,validation_extract,ML00009625_frag_1,ML00009625,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.766322
31419,validation_extract,ML00009625_frag_2,ML00009625,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.766520
31420,validation_extract,ML00009625_frag_3,ML00009625,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.766742
31421,validation_extract,ML00009625_frag_4,ML00009625,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:31.767202
31422,validation_extract,ML00009625_frag_5,ML00009625,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.767420
31423,validation_extract,ML00009625_frag_6,ML00009625,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.767617
31424,validation_extract,ML00005650_frag_0,ML00005650,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:31.825182
31425,validation_extract,ML00005650_frag_1,ML00005650,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:31.825658
31426,validation_extract,ML00005650_frag_2,ML00005650,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.825908
31427,validation_extract,ML00005650_frag_3,ML00005650,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:31.826160
31428,validation_extract,ML00005650_frag_4,ML00005650,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.826385
31429,validation_extract,ML00005650_frag_5,ML00005650,,12,[12*]CCOS(=O)(=O)c1ccc(C)cc1,*CCOS(=O)(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:58:31.826765
31430,validation_extract,ML00005650_frag_6,ML00005650,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.827176
31431,validation_extract,ML00005650_frag_7,ML00005650,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.827403
31432,validation_extract,ML00005650_frag_8,ML00005650,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.827622
31433,validation_extract,ML00004709_frag_0,ML00004709,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:31.881229
31434,validation_extract,ML00004709_frag_1,ML00004709,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:31.881671
31435,validation_extract,ML00004709_frag_2,ML00004709,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.881925
31436,validation_extract,ML00004709_frag_3,ML00004709,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:31.882168
31437,validation_extract,ML00004709_frag_4,ML00004709,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.882401
31438,validation_extract,ML00004709_frag_5,ML00004709,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:31.882658
31439,validation_extract,ML00004709_frag_6,ML00004709,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:31.883232
31440,validation_extract,ML00004709_frag_7,ML00004709,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.883491
31441,validation_extract,ML00004709_frag_8,ML00004709,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.883724
31442,validation_extract,ML00003385_frag_0,ML00003385,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:31.961203
31443,validation_extract,ML00003385_frag_1,ML00003385,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.961475
31444,validation_extract,ML00003385_frag_2,ML00003385,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.961690
31445,validation_extract,ML00003385_frag_3,ML00003385,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.962046
31446,validation_extract,ML00003385_frag_4,ML00003385,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:31.962260
31447,validation_extract,ML00003385_frag_5,ML00003385,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.962469
31448,validation_extract,ML00003385_frag_6,ML00003385,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:31.962656
31449,validation_extract,ML00003385_frag_7,ML00003385,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:31.962846
31450,validation_extract,ML00003568_frag_0,ML00003568,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.018238
31451,validation_extract,ML00003568_frag_1,ML00003568,,4,[4*]COC(=O)Nc1ccc(OC)cc1,*COC(=O)Nc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:58:32.018623
31452,validation_extract,ML00003568_frag_2,ML00003568,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.018862
31453,validation_extract,ML00003568_frag_3,ML00003568,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.019157
31454,validation_extract,ML00003568_frag_4,ML00003568,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.019360
31455,validation_extract,ML00003568_frag_5,ML00003568,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:32.019588
31456,validation_extract,ML00003568_frag_6,ML00003568,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.019956
31457,validation_extract,ML00003568_frag_7,ML00003568,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.020153
31458,validation_extract,ML00003568_frag_8,ML00003568,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.020341
31459,validation_extract,ML00009070_frag_0,ML00009070,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:32.076587
31460,validation_extract,ML00009070_frag_1,ML00009070,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.076817
31461,validation_extract,ML00009070_frag_2,ML00009070,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.077020
31462,validation_extract,ML00009070_frag_3,ML00009070,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.077209
31463,validation_extract,ML00009070_frag_4,ML00009070,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.077393
31464,validation_extract,ML00009070_frag_5,ML00009070,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.077576
31465,validation_extract,ML00009070_frag_6,ML00009070,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.077758
31466,validation_extract,ML00009070_frag_7,ML00009070,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.077954
31467,validation_extract,ML00002916_frag_0,ML00002916,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.126419
31468,validation_extract,ML00002916_frag_1,ML00002916,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:32.126816
31469,validation_extract,ML00002916_frag_2,ML00002916,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.127048
31470,validation_extract,ML00002916_frag_3,ML00002916,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.127289
31471,validation_extract,ML00002916_frag_4,ML00002916,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.127800
31472,validation_extract,ML00002916_frag_5,ML00002916,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.128038
31473,validation_extract,ML00002916_frag_6,ML00002916,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.128254
31474,validation_extract,ML00010586_frag_0,ML00010586,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.174269
31475,validation_extract,ML00010586_frag_1,ML00010586,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.174504
31476,validation_extract,ML00010586_frag_2,ML00010586,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.174833
31477,validation_extract,ML00010586_frag_3,ML00010586,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.175034
31478,validation_extract,ML00010586_frag_4,ML00010586,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.175218
31479,validation_extract,ML00010586_frag_5,ML00010586,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.175432
31480,validation_extract,ML00010586_frag_6,ML00010586,,13,[13*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.175789
31481,validation_extract,ML00010586_frag_7,ML00010586,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.175973
31482,validation_extract,ML00010586_frag_8,ML00010586,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.176149
31483,validation_extract,ML00007665_frag_0,ML00007665,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:32.250315
31484,validation_extract,ML00007665_frag_1,ML00007665,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.250531
31485,validation_extract,ML00007665_frag_2,ML00007665,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.250834
31486,validation_extract,ML00007665_frag_3,ML00007665,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.251014
31487,validation_extract,ML00007665_frag_4,ML00007665,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.251175
31488,validation_extract,ML00007665_frag_5,ML00007665,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.251339
31489,validation_extract,ML00007665_frag_6,ML00007665,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.251502
31490,validation_extract,ML00007665_frag_7,ML00007665,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.251657
31491,validation_extract,ML00010936_frag_0,ML00010936,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.301778
31492,validation_extract,ML00010936_frag_1,ML00010936,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.302162
31493,validation_extract,ML00010936_frag_2,ML00010936,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.302383
31494,validation_extract,ML00010936_frag_3,ML00010936,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.302603
31495,validation_extract,ML00010936_frag_4,ML00010936,,13,[13*]O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:32.302938
31496,validation_extract,ML00010936_frag_5,ML00010936,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.303144
31497,validation_extract,ML00010936_frag_6,ML00010936,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:32.303377
31498,validation_extract,ML00005489_frag_0,ML00005489,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.351639
31499,validation_extract,ML00005489_frag_1,ML00005489,,9,[9*]O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1,*O[C@@H]1CC[C@H](N(C)C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:32.352078
31500,validation_extract,ML00005489_frag_2,ML00005489,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.352327
31501,validation_extract,ML00005489_frag_3,ML00005489,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.352583
31502,validation_extract,ML00005489_frag_4,ML00005489,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.353111
31503,validation_extract,ML00005489_frag_5,ML00005489,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.353360
31504,validation_extract,ML00005489_frag_6,ML00005489,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:32.353629
31505,validation_extract,ML00005764_frag_0,ML00005764,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.406729
31506,validation_extract,ML00005764_frag_1,ML00005764,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:32.407426
31507,validation_extract,ML00005764_frag_2,ML00005764,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.407685
31508,validation_extract,ML00005764_frag_3,ML00005764,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.408220
31509,validation_extract,ML00005764_frag_4,ML00005764,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.408814
31510,validation_extract,ML00005764_frag_5,ML00005764,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.409161
31511,validation_extract,ML00005764_frag_6,ML00005764,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:32.409439
31512,validation_extract,ML00010932_frag_0,ML00010932,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.460253
31513,validation_extract,ML00010932_frag_1,ML00010932,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:32.460468
31514,validation_extract,ML00010932_frag_2,ML00010932,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.460656
31515,validation_extract,ML00010932_frag_3,ML00010932,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.460856
31516,validation_extract,ML00010932_frag_4,ML00010932,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.461215
31517,validation_extract,ML00010932_frag_5,ML00010932,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.461461
31518,validation_extract,ML00010932_frag_6,ML00010932,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.461938
31519,validation_extract,ML00010932_frag_7,ML00010932,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.462154
31520,validation_extract,ML00010932_frag_8,ML00010932,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.462336
31521,validation_extract,ML00005815_frag_0,ML00005815,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:32.533649
31522,validation_extract,ML00005815_frag_1,ML00005815,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.533912
31523,validation_extract,ML00005815_frag_2,ML00005815,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.534144
31524,validation_extract,ML00005815_frag_3,ML00005815,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.534374
31525,validation_extract,ML00005815_frag_4,ML00005815,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.534602
31526,validation_extract,ML00005815_frag_5,ML00005815,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.534808
31527,validation_extract,ML00003255_frag_0,ML00003255,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.592814
31528,validation_extract,ML00003255_frag_1,ML00003255,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:32.593054
31529,validation_extract,ML00003255_frag_2,ML00003255,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.593269
31530,validation_extract,ML00003255_frag_3,ML00003255,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.593478
31531,validation_extract,ML00003255_frag_4,ML00003255,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.593678
31532,validation_extract,ML00003255_frag_5,ML00003255,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:32.594081
31533,validation_extract,ML00003255_frag_6,ML00003255,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.594490
31534,validation_extract,ML00003255_frag_7,ML00003255,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.594705
31535,validation_extract,ML00003255_frag_8,ML00003255,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.594908
31536,validation_extract,ML00001036_frag_0,ML00001036,CHEMBL601144,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:32.645121
31537,validation_extract,ML00001036_frag_1,ML00001036,CHEMBL601144,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.645310
31538,validation_extract,ML00001036_frag_2,ML00001036,CHEMBL601144,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.645492
31539,validation_extract,ML00001036_frag_3,ML00001036,CHEMBL601144,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.645657
31540,validation_extract,ML00001036_frag_4,ML00001036,CHEMBL601144,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.645820
31541,validation_extract,ML00001036_frag_5,ML00001036,CHEMBL601144,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.645983
31542,validation_extract,ML00001036_frag_6,ML00001036,CHEMBL601144,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.646143
31543,validation_extract,ML00001036_frag_7,ML00001036,CHEMBL601144,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.646301
31544,validation_extract,ML00001036_frag_8,ML00001036,CHEMBL601144,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.646457
31545,validation_extract,ML00002569_frag_0,ML00002569,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.717572
31546,validation_extract,ML00002569_frag_1,ML00002569,,9,[9*]O[C@H]1C[C@](C)(O)[C@H](O)CO1,*O[C@H]1C[C@](C)(O)[C@H](O)CO1,True,1,True,SINGLE,2026-03-19 06:58:32.718084
31547,validation_extract,ML00002569_frag_2,ML00002569,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.718368
31548,validation_extract,ML00002569_frag_3,ML00002569,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.718660
31549,validation_extract,ML00002569_frag_4,ML00002569,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.719542
31550,validation_extract,ML00002569_frag_5,ML00002569,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.719822
31551,validation_extract,ML00002569_frag_6,ML00002569,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.720315
31552,validation_extract,ML00010908_frag_0,ML00010908,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.783469
31553,validation_extract,ML00010908_frag_1,ML00010908,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.783750
31554,validation_extract,ML00010908_frag_2,ML00010908,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.784011
31555,validation_extract,ML00010908_frag_3,ML00010908,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.784331
31556,validation_extract,ML00010908_frag_4,ML00010908,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.784736
31557,validation_extract,ML00010908_frag_5,ML00010908,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.784958
31558,validation_extract,ML00010908_frag_6,ML00010908,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:32.785252
31559,validation_extract,ML00009383_frag_0,ML00009383,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:32.859733
31560,validation_extract,ML00009383_frag_1,ML00009383,,4,[4*]COC(=O)Nc1ccc(Cl)cc1,*COC(=O)Nc1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:58:32.860204
31561,validation_extract,ML00009383_frag_2,ML00009383,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.860471
31562,validation_extract,ML00009383_frag_3,ML00009383,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:32.860694
31563,validation_extract,ML00009383_frag_4,ML00009383,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.860954
31564,validation_extract,ML00009383_frag_5,ML00009383,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:32.861260
31565,validation_extract,ML00009383_frag_6,ML00009383,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.861669
31566,validation_extract,ML00009383_frag_7,ML00009383,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.861903
31567,validation_extract,ML00009383_frag_8,ML00009383,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.862315
31568,validation_extract,ML00002669_frag_0,ML00002669,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.946473
31569,validation_extract,ML00002669_frag_1,ML00002669,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:32.946770
31570,validation_extract,ML00002669_frag_2,ML00002669,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:32.947191
31571,validation_extract,ML00002669_frag_3,ML00002669,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:32.947579
31572,validation_extract,ML00002669_frag_4,ML00002669,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:32.948401
31573,validation_extract,ML00002669_frag_5,ML00002669,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:32.948680
31574,validation_extract,ML00002669_frag_6,ML00002669,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:32.949263
31575,validation_extract,ML00010952_frag_0,ML00010952,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.012579
31576,validation_extract,ML00010952_frag_1,ML00010952,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.012797
31577,validation_extract,ML00010952_frag_2,ML00010952,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.012993
31578,validation_extract,ML00010952_frag_3,ML00010952,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.013181
31579,validation_extract,ML00010952_frag_4,ML00010952,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.013467
31580,validation_extract,ML00010952_frag_5,ML00010952,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:33.013758
31581,validation_extract,ML00010952_frag_6,ML00010952,,13,[13*]O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.014204
31582,validation_extract,ML00010952_frag_7,ML00010952,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.014491
31583,validation_extract,ML00010952_frag_8,ML00010952,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.014733
31584,validation_extract,ML00006434_frag_0,ML00006434,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.081087
31585,validation_extract,ML00006434_frag_1,ML00006434,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:33.081553
31586,validation_extract,ML00006434_frag_2,ML00006434,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.081801
31587,validation_extract,ML00006434_frag_3,ML00006434,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.082035
31588,validation_extract,ML00006434_frag_4,ML00006434,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.082253
31589,validation_extract,ML00006434_frag_5,ML00006434,,12,[12*]CCN1C[C@H](C)C[C@H](C)C1,*CCN1C[C@H](C)C[C@H](C)C1,True,1,True,SINGLE,2026-03-19 06:58:33.082614
31590,validation_extract,ML00006434_frag_6,ML00006434,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.083004
31591,validation_extract,ML00006434_frag_7,ML00006434,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.083228
31592,validation_extract,ML00006434_frag_8,ML00006434,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.083445
31593,validation_extract,ML00007496_frag_0,ML00007496,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:33.162572
31594,validation_extract,ML00007496_frag_1,ML00007496,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.162790
31595,validation_extract,ML00007496_frag_2,ML00007496,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.162970
31596,validation_extract,ML00007496_frag_3,ML00007496,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.163147
31597,validation_extract,ML00007496_frag_4,ML00007496,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.163316
31598,validation_extract,ML00007496_frag_5,ML00007496,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.163480
31599,validation_extract,ML00007496_frag_6,ML00007496,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.163642
31600,validation_extract,ML00007100_frag_0,ML00007100,,6,[6*]NS(=O)(=O)c1ccccc1,*NS(=O)(=O)c1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:33.212527
31601,validation_extract,ML00006438_frag_0,ML00006438,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.250462
31602,validation_extract,ML00006438_frag_1,ML00006438,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:33.250928
31603,validation_extract,ML00006438_frag_2,ML00006438,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.251179
31604,validation_extract,ML00006438_frag_3,ML00006438,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.251450
31605,validation_extract,ML00006438_frag_4,ML00006438,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.251759
31606,validation_extract,ML00006438_frag_5,ML00006438,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:33.252042
31607,validation_extract,ML00006438_frag_6,ML00006438,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.252644
31608,validation_extract,ML00006438_frag_7,ML00006438,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.252921
31609,validation_extract,ML00006438_frag_8,ML00006438,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.253231
31610,validation_extract,ML00010939_frag_0,ML00010939,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.324379
31611,validation_extract,ML00010939_frag_1,ML00010939,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.324620
31612,validation_extract,ML00010939_frag_2,ML00010939,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.324992
31613,validation_extract,ML00010939_frag_3,ML00010939,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.325226
31614,validation_extract,ML00010939_frag_4,ML00010939,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.325412
31615,validation_extract,ML00010939_frag_5,ML00010939,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:33.325636
31616,validation_extract,ML00010939_frag_6,ML00010939,,13,[13*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:33.326459
31617,validation_extract,ML00010939_frag_7,ML00010939,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.326661
31618,validation_extract,ML00010939_frag_8,ML00010939,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.326857
31619,validation_extract,ML00002741_frag_0,ML00002741,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.386932
31620,validation_extract,ML00002741_frag_1,ML00002741,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.387184
31621,validation_extract,ML00002741_frag_2,ML00002741,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.387405
31622,validation_extract,ML00002741_frag_3,ML00002741,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:33.387662
31623,validation_extract,ML00002741_frag_4,ML00002741,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.388353
31624,validation_extract,ML00002741_frag_5,ML00002741,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:33.388617
31625,validation_extract,ML00002741_frag_6,ML00002741,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:33.389027
31626,validation_extract,ML00003499_frag_0,ML00003499,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.438082
31627,validation_extract,ML00003499_frag_1,ML00003499,,4,[4*]CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:33.438510
31628,validation_extract,ML00003499_frag_2,ML00003499,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.438742
31629,validation_extract,ML00003499_frag_3,ML00003499,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.438957
31630,validation_extract,ML00003499_frag_4,ML00003499,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.439184
31631,validation_extract,ML00003499_frag_5,ML00003499,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.439576
31632,validation_extract,ML00003499_frag_6,ML00003499,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.439789
31633,validation_extract,ML00003499_frag_7,ML00003499,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.439999
31634,validation_extract,ML00009299_frag_0,ML00009299,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:33.489960
31635,validation_extract,ML00009299_frag_1,ML00009299,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.490220
31636,validation_extract,ML00009299_frag_2,ML00009299,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.490542
31637,validation_extract,ML00009299_frag_3,ML00009299,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.490760
31638,validation_extract,ML00009299_frag_4,ML00009299,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.490961
31639,validation_extract,ML00009299_frag_5,ML00009299,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.491203
31640,validation_extract,ML00009299_frag_6,ML00009299,,14,[14*]CCOC(=O)c1cccc(N=[N+]=[N-])c1,*CCOC(=O)c1cccc(N=[N+]=[N-])c1,True,1,True,SINGLE,2026-03-19 06:58:33.491581
31641,validation_extract,ML00009299_frag_7,ML00009299,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.491790
31642,validation_extract,ML00006058_frag_0,ML00006058,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.542219
31643,validation_extract,ML00006058_frag_1,ML00006058,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:33.542662
31644,validation_extract,ML00006058_frag_2,ML00006058,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.542912
31645,validation_extract,ML00006058_frag_3,ML00006058,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.543150
31646,validation_extract,ML00006058_frag_4,ML00006058,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.543381
31647,validation_extract,ML00006058_frag_5,ML00006058,,12,[12*]CCSc1nnnn1C,*CCSc1nnnn1C,True,1,True,SINGLE,2026-03-19 06:58:33.543722
31648,validation_extract,ML00006058_frag_6,ML00006058,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.544237
31649,validation_extract,ML00006058_frag_7,ML00006058,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.544476
31650,validation_extract,ML00006058_frag_8,ML00006058,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.544706
31651,validation_extract,ML00009384_frag_0,ML00009384,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.597394
31652,validation_extract,ML00009384_frag_1,ML00009384,,4,[4*]COC(=O)Nc1ccc(F)cc1,*COC(=O)Nc1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:58:33.597814
31653,validation_extract,ML00009384_frag_2,ML00009384,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.598055
31654,validation_extract,ML00009384_frag_3,ML00009384,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.598263
31655,validation_extract,ML00009384_frag_4,ML00009384,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.598465
31656,validation_extract,ML00009384_frag_5,ML00009384,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:33.598682
31657,validation_extract,ML00009384_frag_6,ML00009384,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.599064
31658,validation_extract,ML00009384_frag_7,ML00009384,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.599272
31659,validation_extract,ML00009384_frag_8,ML00009384,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.599472
31660,validation_extract,ML00009199_frag_0,ML00009199,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.650281
31661,validation_extract,ML00009199_frag_1,ML00009199,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.650485
31662,validation_extract,ML00009199_frag_2,ML00009199,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.650677
31663,validation_extract,ML00009199_frag_3,ML00009199,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.650867
31664,validation_extract,ML00009199_frag_4,ML00009199,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.651045
31665,validation_extract,ML00009199_frag_5,ML00009199,,12,[12*]CCN(C)C,*CCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:33.651268
31666,validation_extract,ML00009199_frag_6,ML00009199,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.651614
31667,validation_extract,ML00009199_frag_7,ML00009199,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.651800
31668,validation_extract,ML00009199_frag_8,ML00009199,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.651979
31669,validation_extract,ML00005633_frag_0,ML00005633,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:33.704297
31670,validation_extract,ML00005633_frag_1,ML00005633,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.704555
31671,validation_extract,ML00005633_frag_2,ML00005633,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.704800
31672,validation_extract,ML00005633_frag_3,ML00005633,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.705037
31673,validation_extract,ML00005633_frag_4,ML00005633,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.705266
31674,validation_extract,ML00005633_frag_5,ML00005633,,12,[12*]CCN1C(=O)c2ccccc2C1=O,*CCN1C(=O)c2ccccc2C1=O,True,1,True,SINGLE,2026-03-19 06:58:33.705695
31675,validation_extract,ML00005633_frag_6,ML00005633,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.706213
31676,validation_extract,ML00005633_frag_7,ML00005633,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.706448
31677,validation_extract,ML00005633_frag_8,ML00005633,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.706673
31678,validation_extract,ML00004390_frag_0,ML00004390,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.772650
31679,validation_extract,ML00004390_frag_1,ML00004390,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.772909
31680,validation_extract,ML00004390_frag_2,ML00004390,,6,[6*]N(C)CCCCc1ccccc1,*N(C)CCCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:33.773292
31681,validation_extract,ML00004390_frag_3,ML00004390,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:33.773571
31682,validation_extract,ML00004390_frag_4,ML00004390,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.773808
31683,validation_extract,ML00004390_frag_5,ML00004390,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:33.774066
31684,validation_extract,ML00004390_frag_6,ML00004390,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.774627
31685,validation_extract,ML00004390_frag_7,ML00004390,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:33.774883
31686,validation_extract,ML00004390_frag_8,ML00004390,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:33.775156
31687,validation_extract,ML00009626_frag_0,ML00009626,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.826504
31688,validation_extract,ML00009626_frag_1,ML00009626,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:33.826722
31689,validation_extract,ML00009626_frag_2,ML00009626,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.826927
31690,validation_extract,ML00009626_frag_3,ML00009626,,12,[12*]C(C)=O,*C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:33.827200
31691,validation_extract,ML00009626_frag_4,ML00009626,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.827736
31692,validation_extract,ML00009626_frag_5,ML00009626,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:33.827950
31693,validation_extract,ML00009626_frag_6,ML00009626,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:33.828197
31694,validation_extract,ML00009804_frag_0,ML00009804,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.888567
31695,validation_extract,ML00009804_frag_1,ML00009804,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:33.889003
31696,validation_extract,ML00009804_frag_2,ML00009804,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.889387
31697,validation_extract,ML00009804_frag_3,ML00009804,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.890004
31698,validation_extract,ML00009804_frag_4,ML00009804,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.890315
31699,validation_extract,ML00009804_frag_5,ML00009804,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.890723
31700,validation_extract,ML00009804_frag_6,ML00009804,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.891256
31701,validation_extract,ML00002296_frag_0,ML00002296,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.939007
31702,validation_extract,ML00002296_frag_1,ML00002296,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:33.939411
31703,validation_extract,ML00002296_frag_2,ML00002296,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:33.939747
31704,validation_extract,ML00002296_frag_3,ML00002296,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:33.940126
31705,validation_extract,ML00002296_frag_4,ML00002296,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:33.940769
31706,validation_extract,ML00002296_frag_5,ML00002296,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:33.941245
31707,validation_extract,ML00002296_frag_6,ML00002296,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:33.941704
31708,validation_extract,ML00003900_frag_0,ML00003900,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.025641
31709,validation_extract,ML00003900_frag_1,ML00003900,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.025915
31710,validation_extract,ML00003900_frag_2,ML00003900,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.026155
31711,validation_extract,ML00003900_frag_3,ML00003900,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:34.026413
31712,validation_extract,ML00003900_frag_4,ML00003900,,13,[13*]O[C@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.026986
31713,validation_extract,ML00003900_frag_5,ML00003900,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.027233
31714,validation_extract,ML00003900_frag_6,ML00003900,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:34.027500
31715,validation_extract,ML00002384_frag_0,ML00002384,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.094963
31716,validation_extract,ML00002384_frag_1,ML00002384,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.095227
31717,validation_extract,ML00002384_frag_2,ML00002384,,6,[6*]N(C)CCCc1ccncc1,*N(C)CCCc1ccncc1,True,1,True,SINGLE,2026-03-19 06:58:34.095607
31718,validation_extract,ML00002384_frag_3,ML00002384,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:34.095877
31719,validation_extract,ML00002384_frag_4,ML00002384,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.096100
31720,validation_extract,ML00002384_frag_5,ML00002384,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:34.096343
31721,validation_extract,ML00002384_frag_6,ML00002384,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.096739
31722,validation_extract,ML00002384_frag_7,ML00002384,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.096973
31723,validation_extract,ML00002384_frag_8,ML00002384,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:34.097233
31724,validation_extract,ML00010935_frag_0,ML00010935,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:34.163110
31725,validation_extract,ML00010935_frag_1,ML00010935,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.163341
31726,validation_extract,ML00010935_frag_2,ML00010935,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.163545
31727,validation_extract,ML00010935_frag_3,ML00010935,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:34.163735
31728,validation_extract,ML00010935_frag_4,ML00010935,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.163913
31729,validation_extract,ML00010935_frag_5,ML00010935,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:34.164120
31730,validation_extract,ML00010935_frag_6,ML00010935,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.164465
31731,validation_extract,ML00010935_frag_7,ML00010935,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.164649
31732,validation_extract,ML00010935_frag_8,ML00010935,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.164822
31733,validation_extract,ML00003570_frag_0,ML00003570,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:34.217339
31734,validation_extract,ML00003570_frag_1,ML00003570,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.217610
31735,validation_extract,ML00003570_frag_2,ML00003570,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.217841
31736,validation_extract,ML00003570_frag_3,ML00003570,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.218052
31737,validation_extract,ML00003570_frag_4,ML00003570,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.218256
31738,validation_extract,ML00003570_frag_5,ML00003570,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.218453
31739,validation_extract,ML00003570_frag_6,ML00003570,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.218650
31740,validation_extract,ML00003570_frag_7,ML00003570,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.218859
31741,validation_extract,ML00010165_frag_0,ML00010165,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:34.270086
31742,validation_extract,ML00010165_frag_1,ML00010165,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.270295
31743,validation_extract,ML00010165_frag_2,ML00010165,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.270482
31744,validation_extract,ML00010165_frag_3,ML00010165,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:34.270663
31745,validation_extract,ML00010165_frag_4,ML00010165,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.270838
31746,validation_extract,ML00010165_frag_5,ML00010165,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:34.271022
31747,validation_extract,ML00010165_frag_6,ML00010165,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.271357
31748,validation_extract,ML00010165_frag_7,ML00010165,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.271538
31749,validation_extract,ML00010165_frag_8,ML00010165,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.271718
31750,validation_extract,ML00003401_frag_0,ML00003401,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.329056
31751,validation_extract,ML00003401_frag_1,ML00003401,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.329325
31752,validation_extract,ML00003401_frag_2,ML00003401,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.329551
31753,validation_extract,ML00003401_frag_3,ML00003401,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:34.329802
31754,validation_extract,ML00003401_frag_4,ML00003401,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:34.330321
31755,validation_extract,ML00003401_frag_5,ML00003401,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.330557
31756,validation_extract,ML00003401_frag_6,ML00003401,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.330772
31757,validation_extract,ML00009563_frag_0,ML00009563,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:34.380762
31758,validation_extract,ML00009563_frag_1,ML00009563,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.381057
31759,validation_extract,ML00009563_frag_2,ML00009563,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.381344
31760,validation_extract,ML00009563_frag_3,ML00009563,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:34.381571
31761,validation_extract,ML00009563_frag_4,ML00009563,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.381808
31762,validation_extract,ML00009563_frag_5,ML00009563,,12,[12*]CCN(C)CCCN(C)C,*CCN(C)CCCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:34.382119
31763,validation_extract,ML00009563_frag_6,ML00009563,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.382729
31764,validation_extract,ML00009563_frag_7,ML00009563,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.383089
31765,validation_extract,ML00009563_frag_8,ML00009563,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.383310
31766,validation_extract,ML00007263_frag_0,ML00007263,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.445031
31767,validation_extract,ML00007263_frag_1,ML00007263,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.445312
31768,validation_extract,ML00007263_frag_2,ML00007263,,4,[4*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:34.445516
31769,validation_extract,ML00007263_frag_3,ML00007263,,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.445700
31770,validation_extract,ML00007263_frag_4,ML00007263,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.445977
31771,validation_extract,ML00007263_frag_5,ML00007263,,8,[8*]Br,*Br,True,1,True,SINGLE,2026-03-19 06:58:34.446226
31772,validation_extract,ML00007263_frag_6,ML00007263,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.446427
31773,validation_extract,ML00006920_frag_0,ML00006920,,6,[6*]NS(=O)(=O)c1cccc([N+](=O)[O-])c1,*NS(=O)(=O)c1cccc([N+](=O)[O-])c1,True,1,True,SINGLE,2026-03-19 06:58:34.497185
31774,validation_extract,ML00008888_frag_0,ML00008888,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:34.531439
31775,validation_extract,ML00008888_frag_1,ML00008888,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.531860
31776,validation_extract,ML00008888_frag_2,ML00008888,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.532301
31777,validation_extract,ML00008888_frag_3,ML00008888,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:34.532523
31778,validation_extract,ML00008888_frag_4,ML00008888,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.532724
31779,validation_extract,ML00008888_frag_5,ML00008888,,12,[12*]CCN(C)CCO,*CCN(C)CCO,True,1,True,SINGLE,2026-03-19 06:58:34.533012
31780,validation_extract,ML00008888_frag_6,ML00008888,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.533376
31781,validation_extract,ML00008888_frag_7,ML00008888,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.533568
31782,validation_extract,ML00008888_frag_8,ML00008888,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.533749
31783,validation_extract,ML00009272_frag_0,ML00009272,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@@H](O)CC,*[C@@H](C)[C@@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:58:34.596572
31784,validation_extract,ML00009272_frag_1,ML00009272,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.596855
31785,validation_extract,ML00009272_frag_2,ML00009272,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.597107
31786,validation_extract,ML00009272_frag_3,ML00009272,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.597317
31787,validation_extract,ML00009272_frag_4,ML00009272,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.597744
31788,validation_extract,ML00009272_frag_5,ML00009272,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.597984
31789,validation_extract,ML00009272_frag_6,ML00009272,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.598177
31790,validation_extract,ML00009272_frag_7,ML00009272,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.598358
31791,validation_extract,ML00007778_frag_0,ML00007778,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.666732
31792,validation_extract,ML00007778_frag_1,ML00007778,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.667097
31793,validation_extract,ML00007778_frag_2,ML00007778,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:34.667303
31794,validation_extract,ML00010017_frag_0,ML00010017,,3,[3*]c1ccc2cccnc2c1,*c1ccc2cccnc2c1,True,1,True,SINGLE,2026-03-19 06:58:34.704191
31795,validation_extract,ML00010017_frag_1,ML00010017,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.704442
31796,validation_extract,ML00010017_frag_2,ML00010017,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.704643
31797,validation_extract,ML00010017_frag_3,ML00010017,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.704832
31798,validation_extract,ML00010017_frag_4,ML00010017,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.705158
31799,validation_extract,ML00010017_frag_5,ML00010017,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:34.705369
31800,validation_extract,ML00010017_frag_6,ML00010017,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.705556
31801,validation_extract,ML00010017_frag_7,ML00010017,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.705747
31802,validation_extract,ML00010017_frag_8,ML00010017,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.706031
31803,validation_extract,ML00004405_frag_0,ML00004405,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.776722
31804,validation_extract,ML00004405_frag_1,ML00004405,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.777186
31805,validation_extract,ML00004405_frag_2,ML00004405,,6,[6*]N(C)CCCc1ccccc1,*N(C)CCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:34.777649
31806,validation_extract,ML00004405_frag_3,ML00004405,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:34.777970
31807,validation_extract,ML00004405_frag_4,ML00004405,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.778241
31808,validation_extract,ML00004405_frag_5,ML00004405,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:34.778529
31809,validation_extract,ML00004405_frag_6,ML00004405,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.779332
31810,validation_extract,ML00004405_frag_7,ML00004405,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.779660
31811,validation_extract,ML00004405_frag_8,ML00004405,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:34.780105
31812,validation_extract,ML00005618_frag_0,ML00005618,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.856582
31813,validation_extract,ML00005618_frag_1,ML00005618,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:34.857198
31814,validation_extract,ML00005618_frag_2,ML00005618,,6,[6*]N(C)CCCc1ccnc2ccccc12,*N(C)CCCc1ccnc2ccccc12,True,1,True,SINGLE,2026-03-19 06:58:34.857759
31815,validation_extract,ML00005618_frag_3,ML00005618,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:34.858292
31816,validation_extract,ML00005618_frag_4,ML00005618,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.858578
31817,validation_extract,ML00005618_frag_5,ML00005618,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:34.859126
31818,validation_extract,ML00005618_frag_6,ML00005618,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:34.859611
31819,validation_extract,ML00005618_frag_7,ML00005618,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:34.859933
31820,validation_extract,ML00005618_frag_8,ML00005618,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:34.860288
31821,validation_extract,ML00007055_frag_0,ML00007055,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:34.924466
31822,validation_extract,ML00007055_frag_1,ML00007055,,6,[6*]NS(=O)(=O)c1ccc(Cl)cc1,*NS(=O)(=O)c1ccc(Cl)cc1,True,1,True,SINGLE,2026-03-19 06:58:34.925026
31823,validation_extract,ML00010612_frag_0,ML00010612,,6,[6*]=NOCCCCCCCCCCCCCCCC,*=NOCCCCCCCCCCCCCCCC,True,1,True,DOUBLE,2026-03-19 06:58:34.962071
31824,validation_extract,ML00002659_frag_0,ML00002659,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.030159
31825,validation_extract,ML00002659_frag_1,ML00002659,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.030422
31826,validation_extract,ML00002659_frag_2,ML00002659,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.030741
31827,validation_extract,ML00002659_frag_3,ML00002659,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:35.031069
31828,validation_extract,ML00002659_frag_4,ML00002659,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:35.031582
31829,validation_extract,ML00002659_frag_5,ML00002659,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.031829
31830,validation_extract,ML00002659_frag_6,ML00002659,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:35.032091
31831,validation_extract,ML00007508_frag_0,ML00007508,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:35.082616
31832,validation_extract,ML00007508_frag_1,ML00007508,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.082810
31833,validation_extract,ML00007508_frag_2,ML00007508,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.082978
31834,validation_extract,ML00007508_frag_3,ML00007508,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.083139
31835,validation_extract,ML00007508_frag_4,ML00007508,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.083299
31836,validation_extract,ML00007508_frag_5,ML00007508,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.083454
31837,validation_extract,ML00007508_frag_6,ML00007508,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.083609
31838,validation_extract,ML00009004_frag_0,ML00009004,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.141447
31839,validation_extract,ML00009004_frag_1,ML00009004,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.141663
31840,validation_extract,ML00009004_frag_2,ML00009004,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.141866
31841,validation_extract,ML00009004_frag_3,ML00009004,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.142068
31842,validation_extract,ML00009004_frag_4,ML00009004,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.142252
31843,validation_extract,ML00009004_frag_5,ML00009004,,12,[12*]CCN(CCO)CCO,*CCN(CCO)CCO,True,1,True,SINGLE,2026-03-19 06:58:35.142517
31844,validation_extract,ML00009004_frag_6,ML00009004,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.142861
31845,validation_extract,ML00009004_frag_7,ML00009004,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.143049
31846,validation_extract,ML00009004_frag_8,ML00009004,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.143231
31847,validation_extract,ML00008989_frag_0,ML00008989,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:35.192367
31848,validation_extract,ML00008989_frag_1,ML00008989,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.192585
31849,validation_extract,ML00008989_frag_2,ML00008989,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.192783
31850,validation_extract,ML00008989_frag_3,ML00008989,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.192966
31851,validation_extract,ML00008989_frag_4,ML00008989,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.193143
31852,validation_extract,ML00008989_frag_5,ML00008989,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.193318
31853,validation_extract,ML00008989_frag_6,ML00008989,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.193493
31854,validation_extract,ML00008989_frag_7,ML00008989,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.193680
31855,validation_extract,ML00009840_frag_0,ML00009840,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.247608
31856,validation_extract,ML00009840_frag_1,ML00009840,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.247817
31857,validation_extract,ML00009840_frag_2,ML00009840,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.248014
31858,validation_extract,ML00009840_frag_3,ML00009840,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.248207
31859,validation_extract,ML00009840_frag_4,ML00009840,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.248390
31860,validation_extract,ML00009840_frag_5,ML00009840,,12,[12*]CCN1CCCCC1,*CCN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:58:35.248663
31861,validation_extract,ML00009840_frag_6,ML00009840,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.249009
31862,validation_extract,ML00009840_frag_7,ML00009840,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.249200
31863,validation_extract,ML00009840_frag_8,ML00009840,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.249385
31864,validation_extract,ML00006859_frag_0,ML00006859,,6,[6*]=NOC(=O)C(C)Oc1ccccc1,*=NOC(=O)C(C)Oc1ccccc1,True,1,True,DOUBLE,2026-03-19 06:58:35.296836
31865,validation_extract,ML00010789_frag_0,ML00010789,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.338251
31866,validation_extract,ML00010789_frag_1,ML00010789,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:35.338450
31867,validation_extract,ML00010789_frag_2,ML00010789,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.338628
31868,validation_extract,ML00010789_frag_3,ML00010789,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.338804
31869,validation_extract,ML00010789_frag_4,ML00010789,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.338972
31870,validation_extract,ML00010789_frag_5,ML00010789,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.339138
31871,validation_extract,ML00010789_frag_6,ML00010789,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.339462
31872,validation_extract,ML00010789_frag_7,ML00010789,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.339634
31873,validation_extract,ML00010789_frag_8,ML00010789,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.339798
31874,validation_extract,ML00010553_frag_0,ML00010553,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.394218
31875,validation_extract,ML00010553_frag_1,ML00010553,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.394411
31876,validation_extract,ML00010553_frag_2,ML00010553,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.394590
31877,validation_extract,ML00010553_frag_3,ML00010553,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.394765
31878,validation_extract,ML00010553_frag_4,ML00010553,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.394934
31879,validation_extract,ML00010553_frag_5,ML00010553,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.395112
31880,validation_extract,ML00010553_frag_6,ML00010553,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.395440
31881,validation_extract,ML00010553_frag_7,ML00010553,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.395614
31882,validation_extract,ML00010553_frag_8,ML00010553,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.395778
31883,validation_extract,ML00006802_frag_0,ML00006802,,6,[6*]=NOC(=O)C(C)Oc1ccccc1Cl,*=NOC(=O)C(C)Oc1ccccc1Cl,True,1,True,DOUBLE,2026-03-19 06:58:35.442249
31884,validation_extract,ML00009635_frag_0,ML00009635,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.466585
31885,validation_extract,ML00009635_frag_1,ML00009635,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:35.466971
31886,validation_extract,ML00009635_frag_2,ML00009635,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.467194
31887,validation_extract,ML00009635_frag_3,ML00009635,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.467390
31888,validation_extract,ML00009635_frag_4,ML00009635,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.467584
31889,validation_extract,ML00009635_frag_5,ML00009635,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.467921
31890,validation_extract,ML00009635_frag_6,ML00009635,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.468116
31891,validation_extract,ML00005990_frag_0,ML00005990,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.517968
31892,validation_extract,ML00005990_frag_1,ML00005990,,9,[9*]O[C@@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:35.518349
31893,validation_extract,ML00005990_frag_2,ML00005990,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.518573
31894,validation_extract,ML00005990_frag_3,ML00005990,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:35.518811
31895,validation_extract,ML00005990_frag_4,ML00005990,,13,[13*]O[C@H]1C[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1C[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.519301
31896,validation_extract,ML00005990_frag_5,ML00005990,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.519530
31897,validation_extract,ML00005990_frag_6,ML00005990,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.519740
31898,validation_extract,ML00009864_frag_0,ML00009864,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.563624
31899,validation_extract,ML00009864_frag_1,ML00009864,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.563837
31900,validation_extract,ML00009864_frag_2,ML00009864,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.564032
31901,validation_extract,ML00009864_frag_3,ML00009864,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:35.564250
31902,validation_extract,ML00009864_frag_4,ML00009864,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.564778
31903,validation_extract,ML00009864_frag_5,ML00009864,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.564991
31904,validation_extract,ML00006398_frag_0,ML00006398,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@@H](C)[C@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@@H](C)[C@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:35.608378
31905,validation_extract,ML00006398_frag_1,ML00006398,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.608650
31906,validation_extract,ML00006398_frag_2,ML00006398,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.608903
31907,validation_extract,ML00006398_frag_3,ML00006398,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.609285
31908,validation_extract,ML00006398_frag_4,ML00006398,,11,[11*]OC(=O)C(C)C,*OC(=O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:35.609598
31909,validation_extract,ML00006398_frag_5,ML00006398,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.609837
31910,validation_extract,ML00006398_frag_6,ML00006398,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.610184
31911,validation_extract,ML00006398_frag_7,ML00006398,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.610429
31912,validation_extract,ML00002320_frag_0,ML00002320,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.666554
31913,validation_extract,ML00002320_frag_1,ML00002320,,4,[4*]CO[C@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:35.667110
31914,validation_extract,ML00002320_frag_2,ML00002320,,7,[7*]SC[C@@H](NC(C)=O)C(=O)O,*SC[C@@H](NC(C)=O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:35.667510
31915,validation_extract,ML00002320_frag_3,ML00002320,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.667763
31916,validation_extract,ML00002320_frag_4,ML00002320,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.668097
31917,validation_extract,ML00002320_frag_5,ML00002320,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.668397
31918,validation_extract,ML00002320_frag_6,ML00002320,,13,[13*]O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.668773
31919,validation_extract,ML00002320_frag_7,ML00002320,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.669007
31920,validation_extract,ML00008181_frag_0,ML00008181,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.731749
31921,validation_extract,ML00004911_frag_0,ML00004911,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.757832
31922,validation_extract,ML00004911_frag_1,ML00004911,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:35.758120
31923,validation_extract,ML00004911_frag_2,ML00004911,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.758372
31924,validation_extract,ML00004911_frag_3,ML00004911,,9,[9*]=NOCCCCc1ccc2ccccc2c1,*=NOCCCCc1ccc2ccccc2c1,True,1,True,DOUBLE,2026-03-19 06:58:35.758860
31925,validation_extract,ML00004911_frag_4,ML00004911,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.759107
31926,validation_extract,ML00004911_frag_5,ML00004911,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:35.759463
31927,validation_extract,ML00004911_frag_6,ML00004911,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.759866
31928,validation_extract,ML00004911_frag_7,ML00004911,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.760109
31929,validation_extract,ML00004911_frag_8,ML00004911,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.760406
31930,validation_extract,ML00009608_frag_0,ML00009608,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:35.816423
31931,validation_extract,ML00009608_frag_1,ML00009608,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.816668
31932,validation_extract,ML00009608_frag_2,ML00009608,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.816871
31933,validation_extract,ML00009608_frag_3,ML00009608,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.817066
31934,validation_extract,ML00009608_frag_4,ML00009608,,11,[11*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.817255
31935,validation_extract,ML00009608_frag_5,ML00009608,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.817439
31936,validation_extract,ML00009608_frag_6,ML00009608,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.817627
31937,validation_extract,ML00009608_frag_7,ML00009608,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.817828
31938,validation_extract,ML00004868_frag_0,ML00004868,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:35.870023
31939,validation_extract,ML00004868_frag_1,ML00004868,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:35.870473
31940,validation_extract,ML00004868_frag_2,ML00004868,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.870728
31941,validation_extract,ML00004868_frag_3,ML00004868,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:35.870972
31942,validation_extract,ML00004868_frag_4,ML00004868,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.871205
31943,validation_extract,ML00004868_frag_5,ML00004868,,12,[12*]CCOc1ccc(C(=O)c2ccccc2)cc1,*CCOc1ccc(C(=O)c2ccccc2)cc1,True,1,True,SINGLE,2026-03-19 06:58:35.871676
31944,validation_extract,ML00004868_frag_6,ML00004868,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.872081
31945,validation_extract,ML00004868_frag_7,ML00004868,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.872325
31946,validation_extract,ML00004868_frag_8,ML00004868,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.872567
31947,validation_extract,ML00003383_frag_0,ML00003383,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:35.931088
31948,validation_extract,ML00003383_frag_1,ML00003383,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.931333
31949,validation_extract,ML00003383_frag_2,ML00003383,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.931549
31950,validation_extract,ML00003383_frag_3,ML00003383,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.931753
31951,validation_extract,ML00003383_frag_4,ML00003383,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.931952
31952,validation_extract,ML00003383_frag_5,ML00003383,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.932146
31953,validation_extract,ML00003383_frag_6,ML00003383,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.932341
31954,validation_extract,ML00003383_frag_7,ML00003383,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.932547
31955,validation_extract,ML00009529_frag_0,ML00009529,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.985675
31956,validation_extract,ML00009529_frag_1,ML00009529,,9,[9*]O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,*O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:35.986042
31957,validation_extract,ML00009529_frag_2,ML00009529,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:35.986248
31958,validation_extract,ML00009529_frag_3,ML00009529,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:35.986468
31959,validation_extract,ML00009529_frag_4,ML00009529,,13,[13*]O[C@@H]1C[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1C[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:35.986819
31960,validation_extract,ML00009529_frag_5,ML00009529,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:35.987028
31961,validation_extract,ML00009529_frag_6,ML00009529,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:35.987219
31962,validation_extract,ML00008982_frag_0,ML00008982,,3,[3*]C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:36.043419
31963,validation_extract,ML00008982_frag_1,ML00008982,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.043621
31964,validation_extract,ML00008982_frag_2,ML00008982,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.043804
31965,validation_extract,ML00008982_frag_3,ML00008982,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.043987
31966,validation_extract,ML00008982_frag_4,ML00008982,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.044165
31967,validation_extract,ML00008982_frag_5,ML00008982,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.044344
31968,validation_extract,ML00008982_frag_6,ML00008982,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.044515
31969,validation_extract,ML00008982_frag_7,ML00008982,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.044703
31970,validation_extract,ML00002397_frag_0,ML00002397,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:36.098546
31971,validation_extract,ML00002397_frag_1,ML00002397,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.098801
31972,validation_extract,ML00002397_frag_2,ML00002397,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.099022
31973,validation_extract,ML00002397_frag_3,ML00002397,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.099229
31974,validation_extract,ML00002397_frag_4,ML00002397,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.099431
31975,validation_extract,ML00002397_frag_5,ML00002397,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.099630
31976,validation_extract,ML00002397_frag_6,ML00002397,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.099827
31977,validation_extract,ML00002397_frag_7,ML00002397,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.100041
31978,validation_extract,ML00003412_frag_0,ML00003412,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:36.147127
31979,validation_extract,ML00003412_frag_1,ML00003412,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:36.147522
31980,validation_extract,ML00003412_frag_2,ML00003412,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.147763
31981,validation_extract,ML00003412_frag_3,ML00003412,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.147985
31982,validation_extract,ML00003412_frag_4,ML00003412,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.148193
31983,validation_extract,ML00003412_frag_5,ML00003412,,12,[12*]CC(OC)OC,*CC(OC)OC,True,1,True,SINGLE,2026-03-19 06:58:36.148460
31984,validation_extract,ML00003412_frag_6,ML00003412,,13,[13*]OC1OC(C)C(O)C(=O)C1O,*OC1OC(C)C(O)C(=O)C1O,True,1,True,SINGLE,2026-03-19 06:58:36.148791
31985,validation_extract,ML00003412_frag_7,ML00003412,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.149007
31986,validation_extract,ML00003412_frag_8,ML00003412,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.149211
31987,validation_extract,ML00010950_frag_0,ML00010950,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.200196
31988,validation_extract,ML00010950_frag_1,ML00010950,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.200396
31989,validation_extract,ML00010950_frag_2,ML00010950,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.200574
31990,validation_extract,ML00010950_frag_3,ML00010950,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:36.200763
31991,validation_extract,ML00010950_frag_4,ML00010950,,13,[13*]O[C@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:36.201096
31992,validation_extract,ML00010950_frag_5,ML00010950,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.201285
31993,validation_extract,ML00010950_frag_6,ML00010950,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:36.201500
31994,validation_extract,ML00002745_frag_0,ML00002745,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:36.252334
31995,validation_extract,ML00002745_frag_1,ML00002745,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:36.252748
31996,validation_extract,ML00002745_frag_2,ML00002745,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.252977
31997,validation_extract,ML00002745_frag_3,ML00002745,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.253198
31998,validation_extract,ML00002745_frag_4,ML00002745,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.253416
31999,validation_extract,ML00002745_frag_5,ML00002745,,12,[12*]CC=C1OCCCO1,*CC=C1OCCCO1,True,1,True,SINGLE,2026-03-19 06:58:36.253722
32000,validation_extract,ML00002745_frag_6,ML00002745,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.254100
32001,validation_extract,ML00002745_frag_7,ML00002745,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.254325
32002,validation_extract,ML00002745_frag_8,ML00002745,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.254539
32003,validation_extract,ML00005500_frag_0,ML00005500,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:36.306326
32004,validation_extract,ML00005500_frag_1,ML00005500,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:36.306731
32005,validation_extract,ML00005500_frag_2,ML00005500,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.306970
32006,validation_extract,ML00005500_frag_3,ML00005500,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.307192
32007,validation_extract,ML00005500_frag_4,ML00005500,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.307408
32008,validation_extract,ML00005500_frag_5,ML00005500,,12,[12*]CCI,*CCI,True,1,True,SINGLE,2026-03-19 06:58:36.307648
32009,validation_extract,ML00005500_frag_6,ML00005500,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.308147
32010,validation_extract,ML00005500_frag_7,ML00005500,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.308378
32011,validation_extract,ML00005500_frag_8,ML00005500,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.308593
32012,validation_extract,ML00009946_frag_0,ML00009946,,3,[3*]/C(C)=C/c1ccc(C)cn1,*/C(C)=C/c1ccc(C)cn1,True,1,True,SINGLE,2026-03-19 06:58:36.363631
32013,validation_extract,ML00009946_frag_1,ML00009946,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.363832
32014,validation_extract,ML00009946_frag_2,ML00009946,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.364007
32015,validation_extract,ML00009946_frag_3,ML00009946,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.364171
32016,validation_extract,ML00009946_frag_4,ML00009946,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.364335
32017,validation_extract,ML00009946_frag_5,ML00009946,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.364495
32018,validation_extract,ML00009946_frag_6,ML00009946,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.364653
32019,validation_extract,ML00009946_frag_7,ML00009946,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.364819
32020,validation_extract,ML00009534_frag_0,ML00009534,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:36.423316
32021,validation_extract,ML00009534_frag_1,ML00009534,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:36.423545
32022,validation_extract,ML00009534_frag_2,ML00009534,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.423754
32023,validation_extract,ML00009534_frag_3,ML00009534,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.423958
32024,validation_extract,ML00009534_frag_4,ML00009534,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.424153
32025,validation_extract,ML00009534_frag_5,ML00009534,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.424346
32026,validation_extract,ML00009534_frag_6,ML00009534,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.424842
32027,validation_extract,ML00009534_frag_7,ML00009534,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.425046
32028,validation_extract,ML00009534_frag_8,ML00009534,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.425242
32029,validation_extract,ML00005604_frag_0,ML00005604,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.487380
32030,validation_extract,ML00005604_frag_1,ML00005604,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:36.487666
32031,validation_extract,ML00005604_frag_2,ML00005604,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.487888
32032,validation_extract,ML00005604_frag_3,ML00005604,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:36.488130
32033,validation_extract,ML00005604_frag_4,ML00005604,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CCCC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.488692
32034,validation_extract,ML00005604_frag_5,ML00005604,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.488929
32035,validation_extract,ML00005604_frag_6,ML00005604,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:36.489176
32036,validation_extract,ML00003500_frag_0,ML00003500,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:36.538785
32037,validation_extract,ML00003500_frag_1,ML00003500,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:36.539142
32038,validation_extract,ML00003500_frag_2,ML00003500,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.539357
32039,validation_extract,ML00003500_frag_3,ML00003500,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.539561
32040,validation_extract,ML00003500_frag_4,ML00003500,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.539757
32041,validation_extract,ML00003500_frag_5,ML00003500,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:36.539977
32042,validation_extract,ML00003500_frag_6,ML00003500,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:36.540298
32043,validation_extract,ML00003500_frag_7,ML00003500,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.540498
32044,validation_extract,ML00008779_frag_0,ML00008779,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.585833
32045,validation_extract,ML00008779_frag_1,ML00008779,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.586013
32046,validation_extract,ML00008779_frag_2,ML00008779,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.586163
32047,validation_extract,ML00002332_frag_0,ML00002332,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.616165
32048,validation_extract,ML00002332_frag_1,ML00002332,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.616391
32049,validation_extract,ML00002332_frag_2,ML00002332,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.616598
32050,validation_extract,ML00002332_frag_3,ML00002332,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:36.616829
32051,validation_extract,ML00002332_frag_4,ML00002332,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)CC)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.617409
32052,validation_extract,ML00002332_frag_5,ML00002332,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.617641
32053,validation_extract,ML00002332_frag_6,ML00002332,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.617847
32054,validation_extract,ML00003902_frag_0,ML00003902,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.710814
32055,validation_extract,ML00003902_frag_1,ML00003902,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.711045
32056,validation_extract,ML00003902_frag_2,ML00003902,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.711251
32057,validation_extract,ML00003902_frag_3,ML00003902,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:36.711489
32058,validation_extract,ML00003902_frag_4,ML00003902,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:36.711982
32059,validation_extract,ML00003902_frag_5,ML00003902,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.712219
32060,validation_extract,ML00003902_frag_6,ML00003902,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.712434
32061,validation_extract,ML00005765_frag_0,ML00005765,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.772352
32062,validation_extract,ML00005765_frag_1,ML00005765,,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:36.772743
32063,validation_extract,ML00005765_frag_2,ML00005765,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.773288
32064,validation_extract,ML00005765_frag_3,ML00005765,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:36.773571
32065,validation_extract,ML00005765_frag_4,ML00005765,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.774385
32066,validation_extract,ML00005765_frag_5,ML00005765,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.774724
32067,validation_extract,ML00005765_frag_6,ML00005765,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:36.775114
32068,validation_extract,ML00001400_frag_0,ML00001400,CHEMBL3251855,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.844458
32069,validation_extract,ML00001400_frag_1,ML00001400,CHEMBL3251855,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.844686
32070,validation_extract,ML00001400_frag_2,ML00001400,CHEMBL3251855,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.845050
32071,validation_extract,ML00001400_frag_3,ML00001400,CHEMBL3251855,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:36.845332
32072,validation_extract,ML00001400_frag_4,ML00001400,CHEMBL3251855,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:36.845934
32073,validation_extract,ML00001400_frag_5,ML00001400,CHEMBL3251855,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.846262
32074,validation_extract,ML00001400_frag_6,ML00001400,CHEMBL3251855,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:36.846543
32075,validation_extract,ML00007187_frag_0,ML00007187,,3,[3*]/C(C)=C/c1csc(CC)n1,*/C(C)=C/c1csc(CC)n1,True,1,True,SINGLE,2026-03-19 06:58:36.926252
32076,validation_extract,ML00007187_frag_1,ML00007187,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.926504
32077,validation_extract,ML00007187_frag_2,ML00007187,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.926679
32078,validation_extract,ML00007187_frag_3,ML00007187,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.927106
32079,validation_extract,ML00007187_frag_4,ML00007187,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:36.927412
32080,validation_extract,ML00007187_frag_5,ML00007187,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.927597
32081,validation_extract,ML00007187_frag_6,ML00007187,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.927774
32082,validation_extract,ML00007187_frag_7,ML00007187,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.928045
32083,validation_extract,ML00009058_frag_0,ML00009058,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C\[C@H](C)[C@H](O)C(C)C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C\[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:36.987580
32084,validation_extract,ML00009058_frag_1,ML00009058,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.987815
32085,validation_extract,ML00009058_frag_2,ML00009058,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.988104
32086,validation_extract,ML00009058_frag_3,ML00009058,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.988295
32087,validation_extract,ML00009058_frag_4,ML00009058,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:36.988478
32088,validation_extract,ML00009058_frag_5,ML00009058,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.988655
32089,validation_extract,ML00009058_frag_6,ML00009058,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:36.988846
32090,validation_extract,ML00009058_frag_7,ML00009058,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:36.989171
32091,validation_extract,ML00001303_frag_0,ML00001303,CHEMBL3251866,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.054044
32092,validation_extract,ML00001303_frag_1,ML00001303,CHEMBL3251866,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:37.054361
32093,validation_extract,ML00001303_frag_2,ML00001303,CHEMBL3251866,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.054580
32094,validation_extract,ML00001303_frag_3,ML00001303,CHEMBL3251866,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:37.054827
32095,validation_extract,ML00001303_frag_4,ML00001303,CHEMBL3251866,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.055530
32096,validation_extract,ML00001303_frag_5,ML00001303,CHEMBL3251866,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.055803
32097,validation_extract,ML00001303_frag_6,ML00001303,CHEMBL3251866,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.056186
32098,validation_extract,ML00008983_frag_0,ML00008983,,3,[3*]C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(O)CC(O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:37.106369
32099,validation_extract,ML00008983_frag_1,ML00008983,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.106609
32100,validation_extract,ML00008983_frag_2,ML00008983,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.106815
32101,validation_extract,ML00008983_frag_3,ML00008983,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.107010
32102,validation_extract,ML00008983_frag_4,ML00008983,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.107292
32103,validation_extract,ML00008983_frag_5,ML00008983,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.107539
32104,validation_extract,ML00008983_frag_6,ML00008983,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.107764
32105,validation_extract,ML00008983_frag_7,ML00008983,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.108001
32106,validation_extract,ML00010564_frag_0,ML00010564,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.163559
32107,validation_extract,ML00010564_frag_1,ML00010564,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.163775
32108,validation_extract,ML00010564_frag_2,ML00010564,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.164039
32109,validation_extract,ML00010564_frag_3,ML00010564,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.164264
32110,validation_extract,ML00010564_frag_4,ML00010564,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.164456
32111,validation_extract,ML00010564_frag_5,ML00010564,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:37.164763
32112,validation_extract,ML00010564_frag_6,ML00010564,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.165449
32113,validation_extract,ML00010564_frag_7,ML00010564,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.165667
32114,validation_extract,ML00010564_frag_8,ML00010564,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.165875
32115,validation_extract,ML00006902_frag_0,ML00006902,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.229980
32116,validation_extract,ML00006902_frag_1,ML00006902,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:37.230303
32117,validation_extract,ML00006902_frag_2,ML00006902,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.230499
32118,validation_extract,ML00006902_frag_3,ML00006902,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.230678
32119,validation_extract,ML00006902_frag_4,ML00006902,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.230860
32120,validation_extract,ML00006902_frag_5,ML00006902,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.231041
32121,validation_extract,ML00006902_frag_6,ML00006902,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.231206
32122,validation_extract,ML00008958_frag_0,ML00008958,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(O)C[C@H](O)[C@H](C)C(O)C(C)C,*[C@@H](C)[C@@H](O)[C@H](C)C(O)C[C@H](O)[C@H](C)C(O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:37.277835
32123,validation_extract,ML00008958_frag_1,ML00008958,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.278066
32124,validation_extract,ML00008958_frag_2,ML00008958,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.278267
32125,validation_extract,ML00008958_frag_3,ML00008958,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.278463
32126,validation_extract,ML00008958_frag_4,ML00008958,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.278645
32127,validation_extract,ML00008958_frag_5,ML00008958,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.278824
32128,validation_extract,ML00008958_frag_6,ML00008958,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.279004
32129,validation_extract,ML00008958_frag_7,ML00008958,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.279199
32130,validation_extract,ML00002022_frag_0,ML00002022,CHEMBL3426552,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:37.326727
32131,validation_extract,ML00002022_frag_1,ML00002022,CHEMBL3426552,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.326958
32132,validation_extract,ML00002022_frag_2,ML00002022,CHEMBL3426552,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.327168
32133,validation_extract,ML00002022_frag_3,ML00002022,CHEMBL3426552,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.327352
32134,validation_extract,ML00002022_frag_4,ML00002022,CHEMBL3426552,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.327526
32135,validation_extract,ML00002022_frag_5,ML00002022,CHEMBL3426552,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.327690
32136,validation_extract,ML00009642_frag_0,ML00009642,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OCN)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OCN)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:37.366524
32137,validation_extract,ML00009642_frag_1,ML00009642,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.366747
32138,validation_extract,ML00009642_frag_2,ML00009642,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.366949
32139,validation_extract,ML00009642_frag_3,ML00009642,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.367195
32140,validation_extract,ML00009642_frag_4,ML00009642,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.367422
32141,validation_extract,ML00009642_frag_5,ML00009642,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.367621
32142,validation_extract,ML00009642_frag_6,ML00009642,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.367798
32143,validation_extract,ML00009642_frag_7,ML00009642,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.367997
32144,validation_extract,ML00009436_frag_0,ML00009436,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.422581
32145,validation_extract,ML00009436_frag_1,ML00009436,,4,[4*]COC(=O)Nc1ccc([N+](=O)[O-])cc1,*COC(=O)Nc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:58:37.422991
32146,validation_extract,ML00009436_frag_2,ML00009436,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.423213
32147,validation_extract,ML00009436_frag_3,ML00009436,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.423426
32148,validation_extract,ML00009436_frag_4,ML00009436,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.423630
32149,validation_extract,ML00009436_frag_5,ML00009436,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:37.423846
32150,validation_extract,ML00009436_frag_6,ML00009436,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.424218
32151,validation_extract,ML00009436_frag_7,ML00009436,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.424422
32152,validation_extract,ML00009436_frag_8,ML00009436,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.424621
32153,validation_extract,ML00001173_frag_0,ML00001173,CHEMBL95328,3,[3*]c1ccc2c(c1)nc(C)n2C,*c1ccc2c(c1)nc(C)n2C,True,1,True,SINGLE,2026-03-19 06:58:37.473505
32154,validation_extract,ML00001173_frag_1,ML00001173,CHEMBL95328,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.473699
32155,validation_extract,ML00001173_frag_2,ML00001173,CHEMBL95328,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.473878
32156,validation_extract,ML00001173_frag_3,ML00001173,CHEMBL95328,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.474050
32157,validation_extract,ML00001173_frag_4,ML00001173,CHEMBL95328,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.474216
32158,validation_extract,ML00001173_frag_5,ML00001173,CHEMBL95328,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.474383
32159,validation_extract,ML00001173_frag_6,ML00001173,CHEMBL95328,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.474547
32160,validation_extract,ML00001173_frag_7,ML00001173,CHEMBL95328,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.474707
32161,validation_extract,ML00001173_frag_8,ML00001173,CHEMBL95328,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.474869
32162,validation_extract,ML00003418_frag_0,ML00003418,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.522617
32163,validation_extract,ML00003418_frag_1,ML00003418,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:37.523018
32164,validation_extract,ML00003418_frag_2,ML00003418,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.523238
32165,validation_extract,ML00003418_frag_3,ML00003418,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.523447
32166,validation_extract,ML00003418_frag_4,ML00003418,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.523649
32167,validation_extract,ML00003418_frag_5,ML00003418,,12,[12*]CCI,*CCI,True,1,True,SINGLE,2026-03-19 06:58:37.523873
32168,validation_extract,ML00003418_frag_6,ML00003418,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.524238
32169,validation_extract,ML00003418_frag_7,ML00003418,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.524444
32170,validation_extract,ML00003418_frag_8,ML00003418,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.524656
32171,validation_extract,ML00000002_frag_0,ML00000002,CHEMBL94657,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:37.575242
32172,validation_extract,ML00000002_frag_1,ML00000002,CHEMBL94657,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.575454
32173,validation_extract,ML00000002_frag_2,ML00000002,CHEMBL94657,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.575634
32174,validation_extract,ML00000002_frag_3,ML00000002,CHEMBL94657,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.575806
32175,validation_extract,ML00000002_frag_4,ML00000002,CHEMBL94657,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.575968
32176,validation_extract,ML00000002_frag_5,ML00000002,CHEMBL94657,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.576142
32177,validation_extract,ML00000002_frag_6,ML00000002,CHEMBL94657,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.576320
32178,validation_extract,ML00000002_frag_7,ML00000002,CHEMBL94657,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.576485
32179,validation_extract,ML00000002_frag_8,ML00000002,CHEMBL94657,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.576660
32180,validation_extract,ML00003680_frag_0,ML00003680,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.636406
32181,validation_extract,ML00003680_frag_1,ML00003680,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:37.636827
32182,validation_extract,ML00003680_frag_2,ML00003680,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.637168
32183,validation_extract,ML00003680_frag_3,ML00003680,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.637398
32184,validation_extract,ML00003680_frag_4,ML00003680,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.637605
32185,validation_extract,ML00003680_frag_5,ML00003680,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.637794
32186,validation_extract,ML00003680_frag_6,ML00003680,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.638198
32187,validation_extract,ML00003680_frag_7,ML00003680,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.638403
32188,validation_extract,ML00003680_frag_8,ML00003680,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.638605
32189,validation_extract,ML00010620_frag_0,ML00010620,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.694532
32190,validation_extract,ML00010620_frag_1,ML00010620,,4,[4*]COC1OC(C)C(O)C(O)C1OC,*COC1OC(C)C(O)C(O)C1OC,True,1,True,SINGLE,2026-03-19 06:58:37.694974
32191,validation_extract,ML00010620_frag_2,ML00010620,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.695241
32192,validation_extract,ML00010620_frag_3,ML00010620,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.695448
32193,validation_extract,ML00010620_frag_4,ML00010620,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.695643
32194,validation_extract,ML00010620_frag_5,ML00010620,,13,[13*]OC1OC(C)CC(O)C1O,*OC1OC(C)CC(O)C1O,True,1,True,SINGLE,2026-03-19 06:58:37.696029
32195,validation_extract,ML00010620_frag_6,ML00010620,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.696336
32196,validation_extract,ML00005572_frag_0,ML00005572,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.747266
32197,validation_extract,ML00005572_frag_1,ML00005572,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:37.747798
32198,validation_extract,ML00005572_frag_2,ML00005572,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.748100
32199,validation_extract,ML00005572_frag_3,ML00005572,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.748470
32200,validation_extract,ML00005572_frag_4,ML00005572,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.748698
32201,validation_extract,ML00005572_frag_5,ML00005572,,12,[12*]CCOc1ccc([N+](=O)[O-])cc1,*CCOc1ccc([N+](=O)[O-])cc1,True,1,True,SINGLE,2026-03-19 06:58:37.749212
32202,validation_extract,ML00005572_frag_6,ML00005572,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.749659
32203,validation_extract,ML00005572_frag_7,ML00005572,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.749908
32204,validation_extract,ML00005572_frag_8,ML00005572,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.750198
32205,validation_extract,ML00009621_frag_0,ML00009621,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.810346
32206,validation_extract,ML00009621_frag_1,ML00009621,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.810600
32207,validation_extract,ML00009621_frag_2,ML00009621,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.810801
32208,validation_extract,ML00009621_frag_3,ML00009621,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:37.811121
32209,validation_extract,ML00009621_frag_4,ML00009621,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.811631
32210,validation_extract,ML00009621_frag_5,ML00009621,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:37.811858
32211,validation_extract,ML00009621_frag_6,ML00009621,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:37.812206
32212,validation_extract,ML00009634_frag_0,ML00009634,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.863451
32213,validation_extract,ML00009634_frag_1,ML00009634,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.863684
32214,validation_extract,ML00009634_frag_2,ML00009634,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:37.864098
32215,validation_extract,ML00009634_frag_3,ML00009634,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.864325
32216,validation_extract,ML00009634_frag_4,ML00009634,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.864548
32217,validation_extract,ML00009634_frag_5,ML00009634,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.864752
32218,validation_extract,ML00009634_frag_6,ML00009634,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.865358
32219,validation_extract,ML00009634_frag_7,ML00009634,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.865559
32220,validation_extract,ML00008883_frag_0,ML00008883,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:37.922443
32221,validation_extract,ML00008883_frag_1,ML00008883,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.922687
32222,validation_extract,ML00008883_frag_2,ML00008883,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.923143
32223,validation_extract,ML00008883_frag_3,ML00008883,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.923380
32224,validation_extract,ML00008883_frag_4,ML00008883,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.923591
32225,validation_extract,ML00008883_frag_5,ML00008883,,12,[12*]CCNC(CO)CO,*CCNC(CO)CO,True,1,True,SINGLE,2026-03-19 06:58:37.924122
32226,validation_extract,ML00008883_frag_6,ML00008883,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:37.924536
32227,validation_extract,ML00008883_frag_7,ML00008883,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.924741
32228,validation_extract,ML00008883_frag_8,ML00008883,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.924993
32229,validation_extract,ML00007690_frag_0,ML00007690,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:37.996823
32230,validation_extract,ML00007690_frag_1,ML00007690,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.997099
32231,validation_extract,ML00007690_frag_2,ML00007690,,6,[6*]Cl,*Cl,True,1,True,SINGLE,2026-03-19 06:58:37.997303
32232,validation_extract,ML00007690_frag_3,ML00007690,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.997495
32233,validation_extract,ML00007690_frag_4,ML00007690,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.997681
32234,validation_extract,ML00007690_frag_5,ML00007690,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.997991
32235,validation_extract,ML00007690_frag_6,ML00007690,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:37.998216
32236,validation_extract,ML00007690_frag_7,ML00007690,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.998504
32237,validation_extract,ML00007690_frag_8,ML00007690,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:37.998674
32238,validation_extract,ML00007690_frag_9,ML00007690,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:37.998857
32239,validation_extract,ML00002301_frag_0,ML00002301,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.069176
32240,validation_extract,ML00002301_frag_1,ML00002301,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.069478
32241,validation_extract,ML00002301_frag_2,ML00002301,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.069729
32242,validation_extract,ML00002301_frag_3,ML00002301,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:38.069986
32243,validation_extract,ML00002301_frag_4,ML00002301,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.070580
32244,validation_extract,ML00002301_frag_5,ML00002301,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.070827
32245,validation_extract,ML00002301_frag_6,ML00002301,,15,[15*]C(C)=O,*C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:38.071073
32246,validation_extract,ML00009259_frag_0,ML00009259,,3,[3*][C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](O)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:38.121438
32247,validation_extract,ML00009259_frag_1,ML00009259,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.121662
32248,validation_extract,ML00009259_frag_2,ML00009259,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.121873
32249,validation_extract,ML00009259_frag_3,ML00009259,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.122185
32250,validation_extract,ML00007514_frag_0,ML00007514,,6,[6*]=NOC(=O)COc1cccc(C)c1C,*=NOC(=O)COc1cccc(C)c1C,True,1,True,DOUBLE,2026-03-19 06:58:38.167318
32251,validation_extract,ML00010332_frag_0,ML00010332,,3,[3*]/C(=C/c1csc(C)n1)CC,*/C(=C/c1csc(C)n1)CC,True,1,True,SINGLE,2026-03-19 06:58:38.194201
32252,validation_extract,ML00010332_frag_1,ML00010332,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.194434
32253,validation_extract,ML00010332_frag_2,ML00010332,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.194626
32254,validation_extract,ML00010332_frag_3,ML00010332,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.194795
32255,validation_extract,ML00010332_frag_4,ML00010332,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.195048
32256,validation_extract,ML00010332_frag_5,ML00010332,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.195222
32257,validation_extract,ML00010332_frag_6,ML00010332,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.195384
32258,validation_extract,ML00010332_frag_7,ML00010332,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.195549
32259,validation_extract,ML00010332_frag_8,ML00010332,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.195719
32260,validation_extract,ML00009607_frag_0,ML00009607,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.251412
32261,validation_extract,ML00009607_frag_1,ML00009607,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:38.251852
32262,validation_extract,ML00009607_frag_2,ML00009607,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.252205
32263,validation_extract,ML00009607_frag_3,ML00009607,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.252446
32264,validation_extract,ML00009607_frag_4,ML00009607,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.252659
32265,validation_extract,ML00009607_frag_5,ML00009607,,13,[13*]O[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@@]2(OC(=O)O[C@H]2C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.253173
32266,validation_extract,ML00009607_frag_6,ML00009607,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.253394
32267,validation_extract,ML00003520_frag_0,ML00003520,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](C(=O)OC)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:38.311776
32268,validation_extract,ML00003520_frag_1,ML00003520,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.312173
32269,validation_extract,ML00003520_frag_2,ML00003520,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.312384
32270,validation_extract,ML00003520_frag_3,ML00003520,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.312599
32271,validation_extract,ML00003520_frag_4,ML00003520,,11,[11*]C(=O)OC,*C(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:38.312820
32272,validation_extract,ML00003520_frag_5,ML00003520,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.313170
32273,validation_extract,ML00003520_frag_6,ML00003520,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.313412
32274,validation_extract,ML00003520_frag_7,ML00003520,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.313641
32275,validation_extract,ML00007519_frag_0,ML00007519,,6,[6*]=NOC(=O)C(C)(C)Oc1ccc(Cl)cc1,*=NOC(=O)C(C)(C)Oc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:38.375600
32276,validation_extract,ML00009815_frag_0,ML00009815,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.403202
32277,validation_extract,ML00009815_frag_1,ML00009815,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:38.403465
32278,validation_extract,ML00009815_frag_2,ML00009815,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.403676
32279,validation_extract,ML00009815_frag_3,ML00009815,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:38.403901
32280,validation_extract,ML00009815_frag_4,ML00009815,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)CCC)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)CCC)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.404325
32281,validation_extract,ML00009815_frag_5,ML00009815,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.404539
32282,validation_extract,ML00009815_frag_6,ML00009815,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:38.404776
32283,validation_extract,ML00001597_frag_0,ML00001597,CHEMBL3244599,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.458287
32284,validation_extract,ML00001597_frag_1,ML00001597,CHEMBL3244599,9,[9*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:38.458588
32285,validation_extract,ML00001597_frag_2,ML00001597,CHEMBL3244599,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.458843
32286,validation_extract,ML00001597_frag_3,ML00001597,CHEMBL3244599,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:38.459242
32287,validation_extract,ML00001597_frag_4,ML00001597,CHEMBL3244599,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)C(C)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)C(C)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.459878
32288,validation_extract,ML00001597_frag_5,ML00001597,CHEMBL3244599,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.460301
32289,validation_extract,ML00001597_frag_6,ML00001597,CHEMBL3244599,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.460538
32290,validation_extract,ML00003431_frag_0,ML00003431,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.511297
32291,validation_extract,ML00003431_frag_1,ML00003431,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.511529
32292,validation_extract,ML00003431_frag_2,ML00003431,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.511738
32293,validation_extract,ML00003431_frag_3,ML00003431,,12,[12*]CCN,*CCN,True,1,True,SINGLE,2026-03-19 06:58:38.512089
32294,validation_extract,ML00003431_frag_4,ML00003431,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:38.512648
32295,validation_extract,ML00003431_frag_5,ML00003431,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.512900
32296,validation_extract,ML00003431_frag_6,ML00003431,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.513207
32297,validation_extract,ML00008978_frag_0,ML00008978,,3,[3*][C@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:38.561649
32298,validation_extract,ML00008978_frag_1,ML00008978,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.561873
32299,validation_extract,ML00008978_frag_2,ML00008978,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.562075
32300,validation_extract,ML00008978_frag_3,ML00008978,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.562263
32301,validation_extract,ML00008978_frag_4,ML00008978,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.562451
32302,validation_extract,ML00008978_frag_5,ML00008978,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.562630
32303,validation_extract,ML00008978_frag_6,ML00008978,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.562815
32304,validation_extract,ML00008978_frag_7,ML00008978,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.563133
32305,validation_extract,ML00009079_frag_0,ML00009079,,3,[3*]C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C,*C(C)C(O)C(C)C(=O)/C=C/C(C)C(O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:38.615546
32306,validation_extract,ML00009079_frag_1,ML00009079,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.615757
32307,validation_extract,ML00009079_frag_2,ML00009079,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.615949
32308,validation_extract,ML00009079_frag_3,ML00009079,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.616127
32309,validation_extract,ML00009079_frag_4,ML00009079,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.616297
32310,validation_extract,ML00009079_frag_5,ML00009079,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.616469
32311,validation_extract,ML00009079_frag_6,ML00009079,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.616638
32312,validation_extract,ML00009079_frag_7,ML00009079,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.616810
32313,validation_extract,ML00007674_frag_0,ML00007674,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:38.682149
32314,validation_extract,ML00007674_frag_1,ML00007674,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.682366
32315,validation_extract,ML00007674_frag_2,ML00007674,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.682538
32316,validation_extract,ML00007674_frag_3,ML00007674,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.682717
32317,validation_extract,ML00007674_frag_4,ML00007674,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.682890
32318,validation_extract,ML00007674_frag_5,ML00007674,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.683211
32319,validation_extract,ML00007674_frag_6,ML00007674,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.683413
32320,validation_extract,ML00007674_frag_7,ML00007674,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.683608
32321,validation_extract,ML00007674_frag_8,ML00007674,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.683780
32322,validation_extract,ML00007674_frag_9,ML00007674,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.684080
32323,validation_extract,ML00003387_frag_0,ML00003387,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.753127
32324,validation_extract,ML00003387_frag_1,ML00003387,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.753418
32325,validation_extract,ML00003387_frag_2,ML00003387,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.753648
32326,validation_extract,ML00003387_frag_3,ML00003387,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:38.753901
32327,validation_extract,ML00003387_frag_4,ML00003387,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.754563
32328,validation_extract,ML00003387_frag_5,ML00003387,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:38.754815
32329,validation_extract,ML00003387_frag_6,ML00003387,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.755125
32330,validation_extract,ML00003392_frag_0,ML00003392,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:38.806055
32331,validation_extract,ML00003392_frag_1,ML00003392,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:38.806601
32332,validation_extract,ML00003392_frag_2,ML00003392,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.806842
32333,validation_extract,ML00003392_frag_3,ML00003392,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.807383
32334,validation_extract,ML00003392_frag_4,ML00003392,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.807598
32335,validation_extract,ML00003392_frag_5,ML00003392,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:38.807848
32336,validation_extract,ML00003392_frag_6,ML00003392,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.808449
32337,validation_extract,ML00003392_frag_7,ML00003392,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.808688
32338,validation_extract,ML00003392_frag_8,ML00003392,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.808913
32339,validation_extract,ML00008849_frag_0,ML00008849,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:38.871883
32340,validation_extract,ML00008849_frag_1,ML00008849,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.872259
32341,validation_extract,ML00008849_frag_2,ML00008849,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.872507
32342,validation_extract,ML00008849_frag_3,ML00008849,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.872737
32343,validation_extract,ML00007504_frag_0,ML00007504,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.911851
32344,validation_extract,ML00007504_frag_1,ML00007504,,13,[13*]OC(=O)CCC(=O)OC(C)(C)C,*OC(=O)CCC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:58:38.912163
32345,validation_extract,ML00007504_frag_2,ML00007504,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.912336
32346,validation_extract,ML00010883_frag_0,ML00010883,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:38.942547
32347,validation_extract,ML00010883_frag_1,ML00010883,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.942737
32348,validation_extract,ML00010883_frag_2,ML00010883,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:38.942922
32349,validation_extract,ML00010883_frag_3,ML00010883,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.943102
32350,validation_extract,ML00010883_frag_4,ML00010883,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:38.943302
32351,validation_extract,ML00010883_frag_5,ML00010883,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:38.943640
32352,validation_extract,ML00010883_frag_6,ML00010883,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:38.943815
32353,validation_extract,ML00010883_frag_7,ML00010883,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:38.943988
32354,validation_extract,ML00007512_frag_0,ML00007512,,6,[6*]=NOC(=O)C(C)Oc1ccc(C)cc1,*=NOC(=O)C(C)Oc1ccc(C)cc1,True,1,True,DOUBLE,2026-03-19 06:58:38.988079
32355,validation_extract,ML00009167_frag_0,ML00009167,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.011396
32356,validation_extract,ML00009167_frag_1,ML00009167,,4,[4*]COCC#C,*COCC#C,True,1,True,SINGLE,2026-03-19 06:58:39.011633
32357,validation_extract,ML00009167_frag_2,ML00009167,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.011824
32358,validation_extract,ML00009167_frag_3,ML00009167,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.012005
32359,validation_extract,ML00009167_frag_4,ML00009167,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.012186
32360,validation_extract,ML00009167_frag_5,ML00009167,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:39.012379
32361,validation_extract,ML00009167_frag_6,ML00009167,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.012727
32362,validation_extract,ML00009167_frag_7,ML00009167,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.012908
32363,validation_extract,ML00009167_frag_8,ML00009167,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.013080
32364,validation_extract,ML00008751_frag_0,ML00008751,,3,[3*][C@@H](O)CC,*[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:58:39.060634
32365,validation_extract,ML00009276_frag_0,ML00009276,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.083545
32366,validation_extract,ML00009276_frag_1,ML00009276,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.083747
32367,validation_extract,ML00009276_frag_2,ML00009276,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.083938
32368,validation_extract,ML00009276_frag_3,ML00009276,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.084126
32369,validation_extract,ML00009276_frag_4,ML00009276,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.084304
32370,validation_extract,ML00009276_frag_5,ML00009276,,12,[12*]C/C=C/C(C)=O,*C/C=C/C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:39.084549
32371,validation_extract,ML00009276_frag_6,ML00009276,,13,[13*]OC1OC(C)CC(N(C)C)C1O,*OC1OC(C)CC(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:39.084858
32372,validation_extract,ML00009276_frag_7,ML00009276,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.085041
32373,validation_extract,ML00009276_frag_8,ML00009276,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.085216
32374,validation_extract,ML00009795_frag_0,ML00009795,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.133055
32375,validation_extract,ML00009795_frag_1,ML00009795,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:39.133443
32376,validation_extract,ML00009795_frag_2,ML00009795,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.133655
32377,validation_extract,ML00009795_frag_3,ML00009795,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.133846
32378,validation_extract,ML00009795_frag_4,ML00009795,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.134033
32379,validation_extract,ML00009795_frag_5,ML00009795,,13,[13*]O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@](O)([C@H](C)O)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.134378
32380,validation_extract,ML00009795_frag_6,ML00009795,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.134572
32381,validation_extract,ML00008435_frag_0,ML00008435,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.175291
32382,validation_extract,ML00008435_frag_1,ML00008435,,13,[13*]OC(=O)CCC(=O)O,*OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:39.175533
32383,validation_extract,ML00008435_frag_2,ML00008435,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.175693
32384,validation_extract,ML00010885_frag_0,ML00010885,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.205250
32385,validation_extract,ML00010885_frag_1,ML00010885,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:39.205448
32386,validation_extract,ML00010885_frag_2,ML00010885,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.205627
32387,validation_extract,ML00010885_frag_3,ML00010885,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.205802
32388,validation_extract,ML00010885_frag_4,ML00010885,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.205972
32389,validation_extract,ML00010885_frag_5,ML00010885,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:39.206157
32390,validation_extract,ML00010885_frag_6,ML00010885,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.206498
32391,validation_extract,ML00010885_frag_7,ML00010885,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.206673
32392,validation_extract,ML00010885_frag_8,ML00010885,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.206840
32393,validation_extract,ML00010563_frag_0,ML00010563,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.255184
32394,validation_extract,ML00010563_frag_1,ML00010563,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.255371
32395,validation_extract,ML00010563_frag_2,ML00010563,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.255545
32396,validation_extract,ML00010563_frag_3,ML00010563,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.255716
32397,validation_extract,ML00010563_frag_4,ML00010563,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.255882
32398,validation_extract,ML00010563_frag_5,ML00010563,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.256059
32399,validation_extract,ML00010563_frag_6,ML00010563,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.256396
32400,validation_extract,ML00010563_frag_7,ML00010563,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.256567
32401,validation_extract,ML00010563_frag_8,ML00010563,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.256732
32402,validation_extract,ML00009628_frag_0,ML00009628,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.305002
32403,validation_extract,ML00009628_frag_1,ML00009628,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.305215
32404,validation_extract,ML00009628_frag_2,ML00009628,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:39.305589
32405,validation_extract,ML00009628_frag_3,ML00009628,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.305808
32406,validation_extract,ML00009628_frag_4,ML00009628,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.306004
32407,validation_extract,ML00009628_frag_5,ML00009628,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.306196
32408,validation_extract,ML00009628_frag_6,ML00009628,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.306531
32409,validation_extract,ML00009628_frag_7,ML00009628,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.306726
32410,validation_extract,ML00010217_frag_0,ML00010217,,6,[6*]NC(=O)NS(=O)(=O)C1CCCCCCCCCCC1=O,*NC(=O)NS(=O)(=O)C1CCCCCCCCCCC1=O,True,1,True,SINGLE,2026-03-19 06:58:39.351542
32411,validation_extract,ML00003426_frag_0,ML00003426,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.383066
32412,validation_extract,ML00003426_frag_1,ML00003426,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:39.383474
32413,validation_extract,ML00003426_frag_2,ML00003426,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.383688
32414,validation_extract,ML00003426_frag_3,ML00003426,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.383895
32415,validation_extract,ML00003426_frag_4,ML00003426,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.384092
32416,validation_extract,ML00003426_frag_5,ML00003426,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.384312
32417,validation_extract,ML00003426_frag_6,ML00003426,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.384674
32418,validation_extract,ML00003426_frag_7,ML00003426,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.384880
32419,validation_extract,ML00003426_frag_8,ML00003426,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.385073
32420,validation_extract,ML00005985_frag_0,ML00005985,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.441934
32421,validation_extract,ML00005985_frag_1,ML00005985,,4,[4*]CNN1CC(C)CC(C)C1,*CNN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:39.442342
32422,validation_extract,ML00005985_frag_2,ML00005985,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.442594
32423,validation_extract,ML00005985_frag_3,ML00005985,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.442823
32424,validation_extract,ML00005985_frag_4,ML00005985,,12,[12*]CCN1CC(C)CC(C)C1,*CCN1CC(C)CC(C)C1,True,1,True,SINGLE,2026-03-19 06:58:39.443362
32425,validation_extract,ML00005985_frag_5,ML00005985,,13,[13*]OC1OC(C)C(O)C(N(C)C)C1O,*OC1OC(C)C(O)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:39.443760
32426,validation_extract,ML00005985_frag_6,ML00005985,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.443976
32427,validation_extract,ML00005985_frag_7,ML00005985,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.444193
32428,validation_extract,ML00002810_frag_0,ML00002810,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.505437
32429,validation_extract,ML00002810_frag_1,ML00002810,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:39.505682
32430,validation_extract,ML00002810_frag_2,ML00002810,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.505923
32431,validation_extract,ML00002810_frag_3,ML00002810,,9,[9*]=NOCC(=O)N1CCN(c2ccccc2)CC1,*=NOCC(=O)N1CCN(c2ccccc2)CC1,True,1,True,DOUBLE,2026-03-19 06:58:39.506409
32432,validation_extract,ML00002810_frag_4,ML00002810,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.506640
32433,validation_extract,ML00002810_frag_5,ML00002810,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:39.506886
32434,validation_extract,ML00002810_frag_6,ML00002810,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.507567
32435,validation_extract,ML00002810_frag_7,ML00002810,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.507844
32436,validation_extract,ML00002810_frag_8,ML00002810,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.508080
32437,validation_extract,ML00002924_frag_0,ML00002924,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.568097
32438,validation_extract,ML00002924_frag_1,ML00002924,,9,[9*]O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,*O[C@H]1CC[C@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:39.568489
32439,validation_extract,ML00002924_frag_2,ML00002924,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.568718
32440,validation_extract,ML00002924_frag_3,ML00002924,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:39.568962
32441,validation_extract,ML00002924_frag_4,ML00002924,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.569464
32442,validation_extract,ML00002924_frag_5,ML00002924,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.569701
32443,validation_extract,ML00002924_frag_6,ML00002924,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.569920
32444,validation_extract,ML00002677_frag_0,ML00002677,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.632426
32445,validation_extract,ML00002677_frag_1,ML00002677,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.632664
32446,validation_extract,ML00002677_frag_2,ML00002677,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.632875
32447,validation_extract,ML00002677_frag_3,ML00002677,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:39.633115
32448,validation_extract,ML00002677_frag_4,ML00002677,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CCC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:39.633608
32449,validation_extract,ML00002677_frag_5,ML00002677,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.633839
32450,validation_extract,ML00002677_frag_6,ML00002677,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:39.634080
32451,validation_extract,ML00006393_frag_0,ML00006393,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.678281
32452,validation_extract,ML00006393_frag_1,ML00006393,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:39.678675
32453,validation_extract,ML00006393_frag_2,ML00006393,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.678922
32454,validation_extract,ML00006393_frag_3,ML00006393,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.679156
32455,validation_extract,ML00006393_frag_4,ML00006393,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.679375
32456,validation_extract,ML00006393_frag_5,ML00006393,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:39.679622
32457,validation_extract,ML00006393_frag_6,ML00006393,,13,[13*]OC1CC(N(C)C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1,*OC1CC(N(C)C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1,True,1,True,SINGLE,2026-03-19 06:58:39.680086
32458,validation_extract,ML00006393_frag_7,ML00006393,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.680317
32459,validation_extract,ML00006393_frag_8,ML00006393,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.680544
32460,validation_extract,ML00002728_frag_0,ML00002728,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.734511
32461,validation_extract,ML00002728_frag_1,ML00002728,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.734759
32462,validation_extract,ML00002728_frag_2,ML00002728,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.734976
32463,validation_extract,ML00002728_frag_3,ML00002728,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:39.735215
32464,validation_extract,ML00002728_frag_4,ML00002728,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.735780
32465,validation_extract,ML00002728_frag_5,ML00002728,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.736019
32466,validation_extract,ML00002728_frag_6,ML00002728,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:39.736271
32467,validation_extract,ML00009848_frag_0,ML00009848,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](OC)[C@@H](C)[C@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](OC)[C@@H](C)[C@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:39.784765
32468,validation_extract,ML00009848_frag_1,ML00009848,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.784982
32469,validation_extract,ML00009848_frag_2,ML00009848,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.785177
32470,validation_extract,ML00009848_frag_3,ML00009848,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.785360
32471,validation_extract,ML00009848_frag_4,ML00009848,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.785538
32472,validation_extract,ML00009848_frag_5,ML00009848,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.785712
32473,validation_extract,ML00009848_frag_6,ML00009848,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.785889
32474,validation_extract,ML00009848_frag_7,ML00009848,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.786075
32475,validation_extract,ML00003899_frag_0,ML00003899,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.834503
32476,validation_extract,ML00003899_frag_1,ML00003899,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.834721
32477,validation_extract,ML00003899_frag_2,ML00003899,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.834932
32478,validation_extract,ML00003899_frag_3,ML00003899,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:39.835161
32479,validation_extract,ML00003899_frag_4,ML00003899,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.835683
32480,validation_extract,ML00003899_frag_5,ML00003899,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.835915
32481,validation_extract,ML00003899_frag_6,ML00003899,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:39.836158
32482,validation_extract,ML00008973_frag_0,ML00008973,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.887201
32483,validation_extract,ML00008973_frag_1,ML00008973,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.887415
32484,validation_extract,ML00008973_frag_2,ML00008973,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.887614
32485,validation_extract,ML00008973_frag_3,ML00008973,,12,[12*]C(C)=O,*C(C)=O,True,1,True,SINGLE,2026-03-19 06:58:39.887838
32486,validation_extract,ML00008973_frag_4,ML00008973,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.888324
32487,validation_extract,ML00008973_frag_5,ML00008973,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:39.888535
32488,validation_extract,ML00008973_frag_6,ML00008973,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.888722
32489,validation_extract,ML00006105_frag_0,ML00006105,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:39.945896
32490,validation_extract,ML00006105_frag_1,ML00006105,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:39.946316
32491,validation_extract,ML00006105_frag_2,ML00006105,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.946561
32492,validation_extract,ML00006105_frag_3,ML00006105,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:39.946789
32493,validation_extract,ML00006105_frag_4,ML00006105,,10,[10*]C/C=C1\SCCN1Cc1ccccc1,*C/C=C1\SCCN1Cc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:39.947195
32494,validation_extract,ML00006105_frag_5,ML00006105,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:39.947577
32495,validation_extract,ML00006105_frag_6,ML00006105,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:39.947803
32496,validation_extract,ML00006105_frag_7,ML00006105,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:39.948019
32497,validation_extract,ML00003893_frag_0,ML00003893,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.009653
32498,validation_extract,ML00003893_frag_1,ML00003893,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.009889
32499,validation_extract,ML00003893_frag_2,ML00003893,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.010101
32500,validation_extract,ML00003893_frag_3,ML00003893,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:40.010333
32501,validation_extract,ML00003893_frag_4,ML00003893,,13,[13*]O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1,*O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:40.010851
32502,validation_extract,ML00003893_frag_5,ML00003893,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.011081
32503,validation_extract,ML00003893_frag_6,ML00003893,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:40.011326
32504,validation_extract,ML00004826_frag_0,ML00004826,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:40.056706
32505,validation_extract,ML00004826_frag_1,ML00004826,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.057141
32506,validation_extract,ML00004826_frag_2,ML00004826,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.057396
32507,validation_extract,ML00004826_frag_3,ML00004826,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.057642
32508,validation_extract,ML00004826_frag_4,ML00004826,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.057880
32509,validation_extract,ML00004826_frag_5,ML00004826,,12,[12*]CCOc1ccc(C=O)cc1,*CCOc1ccc(C=O)cc1,True,1,True,SINGLE,2026-03-19 06:58:40.058253
32510,validation_extract,ML00004826_frag_6,ML00004826,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.058777
32511,validation_extract,ML00004826_frag_7,ML00004826,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.059023
32512,validation_extract,ML00004826_frag_8,ML00004826,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.059259
32513,validation_extract,ML00009084_frag_0,ML00009084,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.116076
32514,validation_extract,ML00009084_frag_1,ML00009084,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.116472
32515,validation_extract,ML00009084_frag_2,ML00009084,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.116692
32516,validation_extract,ML00009084_frag_3,ML00009084,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.116886
32517,validation_extract,ML00009084_frag_4,ML00009084,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.117076
32518,validation_extract,ML00009084_frag_5,ML00009084,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.117263
32519,validation_extract,ML00009084_frag_6,ML00009084,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.117590
32520,validation_extract,ML00009084_frag_7,ML00009084,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.117791
32521,validation_extract,ML00004901_frag_0,ML00004901,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.165013
32522,validation_extract,ML00004901_frag_1,ML00004901,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.165267
32523,validation_extract,ML00004901_frag_2,ML00004901,,6,[6*]N(C)CCCc1ccncc1,*N(C)CCCc1ccncc1,True,1,True,SINGLE,2026-03-19 06:58:40.165638
32524,validation_extract,ML00004901_frag_3,ML00004901,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:40.165917
32525,validation_extract,ML00004901_frag_4,ML00004901,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.166155
32526,validation_extract,ML00004901_frag_5,ML00004901,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:40.166412
32527,validation_extract,ML00004901_frag_6,ML00004901,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.166973
32528,validation_extract,ML00004901_frag_7,ML00004901,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.167230
32529,validation_extract,ML00004901_frag_8,ML00004901,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:40.167506
32530,validation_extract,ML00009408_frag_0,ML00009408,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](O)/C=C/C=C/C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](O)/C=C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:40.216683
32531,validation_extract,ML00009408_frag_1,ML00009408,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.216902
32532,validation_extract,ML00009408_frag_2,ML00009408,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.217097
32533,validation_extract,ML00009408_frag_3,ML00009408,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.217282
32534,validation_extract,ML00009408_frag_4,ML00009408,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.217462
32535,validation_extract,ML00009408_frag_5,ML00009408,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.217638
32536,validation_extract,ML00009408_frag_6,ML00009408,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.217815
32537,validation_extract,ML00009408_frag_7,ML00009408,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.218004
32538,validation_extract,ML00006291_frag_0,ML00006291,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:40.264605
32539,validation_extract,ML00006291_frag_1,ML00006291,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.265025
32540,validation_extract,ML00006291_frag_2,ML00006291,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.265271
32541,validation_extract,ML00006291_frag_3,ML00006291,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.265503
32542,validation_extract,ML00006291_frag_4,ML00006291,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.265730
32543,validation_extract,ML00006291_frag_5,ML00006291,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:40.265981
32544,validation_extract,ML00006291_frag_6,ML00006291,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.266552
32545,validation_extract,ML00006291_frag_7,ML00006291,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.266810
32546,validation_extract,ML00006291_frag_8,ML00006291,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.267033
32547,validation_extract,ML00001146_frag_0,ML00001146,CHEMBL540728,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:40.316845
32548,validation_extract,ML00001146_frag_1,ML00001146,CHEMBL540728,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.317094
32549,validation_extract,ML00001146_frag_2,ML00001146,CHEMBL540728,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.317281
32550,validation_extract,ML00001146_frag_3,ML00001146,CHEMBL540728,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.317463
32551,validation_extract,ML00001146_frag_4,ML00001146,CHEMBL540728,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.317644
32552,validation_extract,ML00001146_frag_5,ML00001146,CHEMBL540728,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.317824
32553,validation_extract,ML00001146_frag_6,ML00001146,CHEMBL540728,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.318001
32554,validation_extract,ML00001146_frag_7,ML00001146,CHEMBL540728,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.318173
32555,validation_extract,ML00002049_frag_0,ML00002049,CHEMBL3799929,3,[3*][C@H](C)[C@H](O)[C@@H](C)NC(C)=O,*[C@H](C)[C@H](O)[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:40.382966
32556,validation_extract,ML00002049_frag_1,ML00002049,CHEMBL3799929,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.383150
32557,validation_extract,ML00002049_frag_2,ML00002049,CHEMBL3799929,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.383318
32558,validation_extract,ML00002049_frag_3,ML00002049,CHEMBL3799929,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.383505
32559,validation_extract,ML00010153_frag_0,ML00010153,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.422728
32560,validation_extract,ML00010153_frag_1,ML00010153,,13,[13*]OC(=O)CCC(=O)OC(C)(C)C,*OC(=O)CCC(=O)OC(C)(C)C,True,1,True,SINGLE,2026-03-19 06:58:40.423098
32561,validation_extract,ML00010153_frag_2,ML00010153,,14,[14*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.423353
32562,validation_extract,ML00010153_frag_3,ML00010153,,16,[16*]N1CCN(C)CC1,*N1CCN(C)CC1,True,1,True,SINGLE,2026-03-19 06:58:40.423628
32563,validation_extract,ML00007494_frag_0,ML00007494,,3,[3*]C=Cc1csc(C)n1,*C=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:40.457174
32564,validation_extract,ML00007494_frag_1,ML00007494,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.457389
32565,validation_extract,ML00007494_frag_2,ML00007494,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.457568
32566,validation_extract,ML00007494_frag_3,ML00007494,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.457741
32567,validation_extract,ML00007494_frag_4,ML00007494,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.457911
32568,validation_extract,ML00007494_frag_5,ML00007494,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.458075
32569,validation_extract,ML00007494_frag_6,ML00007494,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.458240
32570,validation_extract,ML00007494_frag_7,ML00007494,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.458402
32571,validation_extract,ML00003420_frag_0,ML00003420,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:40.516826
32572,validation_extract,ML00003420_frag_1,ML00003420,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.517224
32573,validation_extract,ML00003420_frag_2,ML00003420,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.517463
32574,validation_extract,ML00003420_frag_3,ML00003420,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.517662
32575,validation_extract,ML00003420_frag_4,ML00003420,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.517866
32576,validation_extract,ML00003420_frag_5,ML00003420,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.518193
32577,validation_extract,ML00003420_frag_6,ML00003420,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.518411
32578,validation_extract,ML00003420_frag_7,ML00003420,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.518620
32579,validation_extract,ML00010523_frag_0,ML00010523,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:40.571388
32580,validation_extract,ML00010523_frag_1,ML00010523,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.571609
32581,validation_extract,ML00010523_frag_2,ML00010523,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.571797
32582,validation_extract,ML00010523_frag_3,ML00010523,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.572050
32583,validation_extract,ML00010523_frag_4,ML00010523,,12,[12*]CCCCNC(C)=O,*CCCCNC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:40.572307
32584,validation_extract,ML00010523_frag_5,ML00010523,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.572493
32585,validation_extract,ML00010523_frag_6,ML00010523,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.572671
32586,validation_extract,ML00010523_frag_7,ML00010523,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.572873
32587,validation_extract,ML00010523_frag_8,ML00010523,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.573258
32588,validation_extract,ML00005649_frag_0,ML00005649,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:40.640985
32589,validation_extract,ML00005649_frag_1,ML00005649,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.641647
32590,validation_extract,ML00005649_frag_2,ML00005649,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.641920
32591,validation_extract,ML00005649_frag_3,ML00005649,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.642310
32592,validation_extract,ML00005649_frag_4,ML00005649,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.642544
32593,validation_extract,ML00005649_frag_5,ML00005649,,12,[12*]CCS(=O)(=O)c1ccc(C)cc1,*CCS(=O)(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:58:40.642913
32594,validation_extract,ML00005649_frag_6,ML00005649,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.643456
32595,validation_extract,ML00005649_frag_7,ML00005649,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.643724
32596,validation_extract,ML00005649_frag_8,ML00005649,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.644145
32597,validation_extract,ML00003778_frag_0,ML00003778,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.711591
32598,validation_extract,ML00003778_frag_1,ML00003778,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.711826
32599,validation_extract,ML00003778_frag_2,ML00003778,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.712204
32600,validation_extract,ML00003778_frag_3,ML00003778,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:40.712478
32601,validation_extract,ML00003778_frag_4,ML00003778,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.713098
32602,validation_extract,ML00003778_frag_5,ML00003778,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.713350
32603,validation_extract,ML00003778_frag_6,ML00003778,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.713569
32604,validation_extract,ML00002624_frag_0,ML00002624,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.807388
32605,validation_extract,ML00002624_frag_1,ML00002624,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.807655
32606,validation_extract,ML00002624_frag_2,ML00002624,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.807882
32607,validation_extract,ML00002624_frag_3,ML00002624,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:40.808131
32608,validation_extract,ML00002624_frag_4,ML00002624,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.808677
32609,validation_extract,ML00002624_frag_5,ML00002624,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:40.808927
32610,validation_extract,ML00002624_frag_6,ML00002624,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:40.809347
32611,validation_extract,ML00006436_frag_0,ML00006436,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:40.861509
32612,validation_extract,ML00006436_frag_1,ML00006436,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.861959
32613,validation_extract,ML00006436_frag_2,ML00006436,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.862362
32614,validation_extract,ML00006436_frag_3,ML00006436,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.862590
32615,validation_extract,ML00006436_frag_4,ML00006436,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.862834
32616,validation_extract,ML00006436_frag_5,ML00006436,,12,[12*]CCN1CCCCCCC1,*CCN1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:40.863336
32617,validation_extract,ML00006436_frag_6,ML00006436,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.863759
32618,validation_extract,ML00006436_frag_7,ML00006436,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.864016
32619,validation_extract,ML00006436_frag_8,ML00006436,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.864257
32620,validation_extract,ML00006387_frag_0,ML00006387,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:40.927405
32621,validation_extract,ML00006387_frag_1,ML00006387,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.927897
32622,validation_extract,ML00006387_frag_2,ML00006387,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.928331
32623,validation_extract,ML00006387_frag_3,ML00006387,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.928584
32624,validation_extract,ML00006387_frag_4,ML00006387,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.928813
32625,validation_extract,ML00006387_frag_5,ML00006387,,12,[12*]CCF,*CCF,True,1,True,SINGLE,2026-03-19 06:58:40.929227
32626,validation_extract,ML00006387_frag_6,ML00006387,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.929775
32627,validation_extract,ML00006387_frag_7,ML00006387,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.930150
32628,validation_extract,ML00006387_frag_8,ML00006387,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.930396
32629,validation_extract,ML00005503_frag_0,ML00005503,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:40.992186
32630,validation_extract,ML00005503_frag_1,ML00005503,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:40.992608
32631,validation_extract,ML00005503_frag_2,ML00005503,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.992867
32632,validation_extract,ML00005503_frag_3,ML00005503,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:40.993238
32633,validation_extract,ML00005503_frag_4,ML00005503,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.993533
32634,validation_extract,ML00005503_frag_5,ML00005503,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:40.993814
32635,validation_extract,ML00005503_frag_6,ML00005503,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:40.994563
32636,validation_extract,ML00005503_frag_7,ML00005503,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:40.994823
32637,validation_extract,ML00005503_frag_8,ML00005503,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:40.995164
32638,validation_extract,ML00004240_frag_0,ML00004240,,3,[3*]C(C)C(O)C(C)C1(OC)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O1,*C(C)C(O)C(C)C1(OC)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:41.053851
32639,validation_extract,ML00004240_frag_1,ML00004240,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:41.054226
32640,validation_extract,ML00004240_frag_2,ML00004240,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.054470
32641,validation_extract,ML00004240_frag_3,ML00004240,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.054660
32642,validation_extract,ML00004240_frag_4,ML00004240,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.054859
32643,validation_extract,ML00004240_frag_5,ML00004240,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.055144
32644,validation_extract,ML00004240_frag_6,ML00004240,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.055344
32645,validation_extract,ML00004240_frag_7,ML00004240,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:41.055533
32646,validation_extract,ML00006380_frag_0,ML00006380,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.127405
32647,validation_extract,ML00006380_frag_1,ML00006380,,4,[4*]COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*COC1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:41.127971
32648,validation_extract,ML00006380_frag_2,ML00006380,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.128259
32649,validation_extract,ML00006380_frag_3,ML00006380,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.128494
32650,validation_extract,ML00006380_frag_4,ML00006380,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.128734
32651,validation_extract,ML00006380_frag_5,ML00006380,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:41.128991
32652,validation_extract,ML00006380_frag_6,ML00006380,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.129513
32653,validation_extract,ML00006380_frag_7,ML00006380,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.129754
32654,validation_extract,ML00006380_frag_8,ML00006380,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.129989
32655,validation_extract,ML00000170_frag_0,ML00000170,CHEMBL196498,3,[3*]/C(C)=C/c1csc(SC)n1,*/C(C)=C/c1csc(SC)n1,True,1,True,SINGLE,2026-03-19 06:58:41.187436
32656,validation_extract,ML00000170_frag_1,ML00000170,CHEMBL196498,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.187632
32657,validation_extract,ML00000170_frag_2,ML00000170,CHEMBL196498,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.187814
32658,validation_extract,ML00000170_frag_3,ML00000170,CHEMBL196498,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.188094
32659,validation_extract,ML00000170_frag_4,ML00000170,CHEMBL196498,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.188326
32660,validation_extract,ML00000170_frag_5,ML00000170,CHEMBL196498,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.188513
32661,validation_extract,ML00000170_frag_6,ML00000170,CHEMBL196498,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.188675
32662,validation_extract,ML00000170_frag_7,ML00000170,CHEMBL196498,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.188834
32663,validation_extract,ML00006053_frag_0,ML00006053,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.242930
32664,validation_extract,ML00006053_frag_1,ML00006053,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.243342
32665,validation_extract,ML00006053_frag_2,ML00006053,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.243618
32666,validation_extract,ML00006053_frag_3,ML00006053,,9,[9*]O[C@@H]1CC[C@@H](N(C)C)[C@H](C)O1,*O[C@@H]1CC[C@@H](N(C)C)[C@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:41.244079
32667,validation_extract,ML00006053_frag_4,ML00006053,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.244465
32668,validation_extract,ML00006053_frag_5,ML00006053,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:41.244738
32669,validation_extract,ML00006053_frag_6,ML00006053,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.245395
32670,validation_extract,ML00006053_frag_7,ML00006053,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.245648
32671,validation_extract,ML00006053_frag_8,ML00006053,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:41.245926
32672,validation_extract,ML00009242_frag_0,ML00009242,,3,[3*]/C(C)=C/C=C/C[C@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C,*/C(C)=C/C=C/C[C@]1(O)CC(=O)O[C@@H](CC)[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:58:41.311606
32673,validation_extract,ML00009242_frag_1,ML00009242,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.311842
32674,validation_extract,ML00009242_frag_2,ML00009242,,9,[9*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:41.312205
32675,validation_extract,ML00009242_frag_3,ML00009242,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.312412
32676,validation_extract,ML00009242_frag_4,ML00009242,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.312591
32677,validation_extract,ML00009242_frag_5,ML00009242,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.312776
32678,validation_extract,ML00009242_frag_6,ML00009242,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.312979
32679,validation_extract,ML00002140_frag_0,ML00002140,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.377512
32680,validation_extract,ML00002140_frag_1,ML00002140,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:41.377795
32681,validation_extract,ML00002140_frag_2,ML00002140,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.378171
32682,validation_extract,ML00002140_frag_3,ML00002140,,9,[9*]=NOC/C=C\c1ccc2nccnc2c1,*=NOC/C=C\c1ccc2nccnc2c1,True,1,True,DOUBLE,2026-03-19 06:58:41.378704
32683,validation_extract,ML00002140_frag_4,ML00002140,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.378934
32684,validation_extract,ML00002140_frag_5,ML00002140,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:41.379300
32685,validation_extract,ML00002140_frag_6,ML00002140,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.379702
32686,validation_extract,ML00002140_frag_7,ML00002140,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.379959
32687,validation_extract,ML00002140_frag_8,ML00002140,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.380347
32688,validation_extract,ML00009922_frag_0,ML00009922,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C/c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:41.435131
32689,validation_extract,ML00009922_frag_1,ML00009922,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.435355
32690,validation_extract,ML00009922_frag_2,ML00009922,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.435556
32691,validation_extract,ML00009922_frag_3,ML00009922,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.435765
32692,validation_extract,ML00009922_frag_4,ML00009922,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.435951
32693,validation_extract,ML00009922_frag_5,ML00009922,,13,[13*]CC(=O)OC,*CC(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:41.436201
32694,validation_extract,ML00002039_frag_0,ML00002039,CHEMBL551685,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:41.476886
32695,validation_extract,ML00002039_frag_1,ML00002039,CHEMBL551685,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.477132
32696,validation_extract,ML00002039_frag_2,ML00002039,CHEMBL551685,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.477388
32697,validation_extract,ML00002039_frag_3,ML00002039,CHEMBL551685,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.477634
32698,validation_extract,ML00002039_frag_4,ML00002039,CHEMBL551685,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.477837
32699,validation_extract,ML00002039_frag_5,ML00002039,CHEMBL551685,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.478030
32700,validation_extract,ML00002039_frag_6,ML00002039,CHEMBL551685,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.478214
32701,validation_extract,ML00002039_frag_7,ML00002039,CHEMBL551685,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.478388
32702,validation_extract,ML00003061_frag_0,ML00003061,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.523617
32703,validation_extract,ML00003061_frag_1,ML00003061,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.523847
32704,validation_extract,ML00003061_frag_2,ML00003061,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.524054
32705,validation_extract,ML00003061_frag_3,ML00003061,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.524271
32706,validation_extract,ML00003061_frag_4,ML00003061,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:41.524763
32707,validation_extract,ML00003061_frag_5,ML00003061,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:41.524987
32708,validation_extract,ML00003061_frag_6,ML00003061,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:41.525225
32709,validation_extract,ML00006937_frag_0,ML00006937,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.573719
32710,validation_extract,ML00006937_frag_1,ML00006937,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.573892
32711,validation_extract,ML00006937_frag_2,ML00006937,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.574044
32712,validation_extract,ML00006937_frag_3,ML00006937,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.574207
32713,validation_extract,ML00006937_frag_4,ML00006937,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.574352
32714,validation_extract,ML00006937_frag_5,ML00006937,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:41.574509
32715,validation_extract,ML00006937_frag_6,ML00006937,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.574653
32716,validation_extract,ML00003429_frag_0,ML00003429,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.632653
32717,validation_extract,ML00003429_frag_1,ML00003429,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:41.633079
32718,validation_extract,ML00003429_frag_2,ML00003429,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.633303
32719,validation_extract,ML00003429_frag_3,ML00003429,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.633522
32720,validation_extract,ML00003429_frag_4,ML00003429,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.633728
32721,validation_extract,ML00003429_frag_5,ML00003429,,12,[12*]CCO[N+](=O)[O-],*CCO[N+](=O)[O-],True,1,True,SINGLE,2026-03-19 06:58:41.634097
32722,validation_extract,ML00003429_frag_6,ML00003429,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.634505
32723,validation_extract,ML00003429_frag_7,ML00003429,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.634714
32724,validation_extract,ML00003429_frag_8,ML00003429,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.634926
32725,validation_extract,ML00006901_frag_0,ML00006901,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.686438
32726,validation_extract,ML00006901_frag_1,ML00006901,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:41.686625
32727,validation_extract,ML00006901_frag_2,ML00006901,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.686792
32728,validation_extract,ML00006901_frag_3,ML00006901,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.686952
32729,validation_extract,ML00006901_frag_4,ML00006901,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.687106
32730,validation_extract,ML00006901_frag_5,ML00006901,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.687254
32731,validation_extract,ML00006901_frag_6,ML00006901,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.687400
32732,validation_extract,ML00002673_frag_0,ML00002673,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.738792
32733,validation_extract,ML00002673_frag_1,ML00002673,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.739023
32734,validation_extract,ML00002673_frag_2,ML00002673,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.739231
32735,validation_extract,ML00002673_frag_3,ML00002673,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:41.739461
32736,validation_extract,ML00002673_frag_4,ML00002673,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.739996
32737,validation_extract,ML00002673_frag_5,ML00002673,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:41.740223
32738,validation_extract,ML00002673_frag_6,ML00002673,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:41.740470
32739,validation_extract,ML00007040_frag_0,ML00007040,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.795156
32740,validation_extract,ML00007040_frag_1,ML00007040,,6,[6*]NS(=O)(=O)c1ccc(F)cc1,*NS(=O)(=O)c1ccc(F)cc1,True,1,True,SINGLE,2026-03-19 06:58:41.795473
32741,validation_extract,ML00006425_frag_0,ML00006425,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.824587
32742,validation_extract,ML00006425_frag_1,ML00006425,,4,[4*]CO[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:41.825000
32743,validation_extract,ML00006425_frag_2,ML00006425,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.825237
32744,validation_extract,ML00006425_frag_3,ML00006425,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.825459
32745,validation_extract,ML00006425_frag_4,ML00006425,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.825676
32746,validation_extract,ML00006425_frag_5,ML00006425,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:41.825912
32747,validation_extract,ML00006425_frag_6,ML00006425,,13,[13*]O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.826405
32748,validation_extract,ML00006425_frag_7,ML00006425,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.826641
32749,validation_extract,ML00006425_frag_8,ML00006425,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.826869
32750,validation_extract,ML00002555_frag_0,ML00002555,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.879920
32751,validation_extract,ML00002555_frag_1,ML00002555,,4,[4*]CN1CCCCC1,*CN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:58:41.880226
32752,validation_extract,ML00002555_frag_2,ML00002555,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.880446
32753,validation_extract,ML00002555_frag_3,ML00002555,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.880655
32754,validation_extract,ML00002555_frag_4,ML00002555,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.880851
32755,validation_extract,ML00002555_frag_5,ML00002555,,12,[12*]CCN1CCCCC1,*CCN1CCCCC1,True,1,True,SINGLE,2026-03-19 06:58:41.881130
32756,validation_extract,ML00002555_frag_6,ML00002555,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.881498
32757,validation_extract,ML00002555_frag_7,ML00002555,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.881705
32758,validation_extract,ML00002555_frag_8,ML00002555,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.881905
32759,validation_extract,ML00004380_frag_0,ML00004380,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:41.965806
32760,validation_extract,ML00004380_frag_1,ML00004380,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:41.966296
32761,validation_extract,ML00004380_frag_2,ML00004380,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.966578
32762,validation_extract,ML00004380_frag_3,ML00004380,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:41.966969
32763,validation_extract,ML00004380_frag_4,ML00004380,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.967263
32764,validation_extract,ML00004380_frag_5,ML00004380,,12,[12*]CCNCCc1ccccc1,*CCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:41.967646
32765,validation_extract,ML00004380_frag_6,ML00004380,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:41.968214
32766,validation_extract,ML00004380_frag_7,ML00004380,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:41.968467
32767,validation_extract,ML00004380_frag_8,ML00004380,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:41.968704
32768,validation_extract,ML00003772_frag_0,ML00003772,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.049075
32769,validation_extract,ML00003772_frag_1,ML00003772,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.049329
32770,validation_extract,ML00003772_frag_2,ML00003772,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.049557
32771,validation_extract,ML00003772_frag_3,ML00003772,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.049761
32772,validation_extract,ML00003772_frag_4,ML00003772,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:42.050000
32773,validation_extract,ML00003772_frag_5,ML00003772,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.050521
32774,validation_extract,ML00003772_frag_6,ML00003772,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.050752
32775,validation_extract,ML00003772_frag_7,ML00003772,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:42.051004
32776,validation_extract,ML00010315_frag_0,ML00010315,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.099087
32777,validation_extract,ML00010315_frag_1,ML00010315,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.099293
32778,validation_extract,ML00010315_frag_2,ML00010315,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.099477
32779,validation_extract,ML00010315_frag_3,ML00010315,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:42.099687
32780,validation_extract,ML00010315_frag_4,ML00010315,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.100052
32781,validation_extract,ML00010315_frag_5,ML00010315,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.100244
32782,validation_extract,ML00006034_frag_0,ML00006034,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.155495
32783,validation_extract,ML00006034_frag_1,ML00006034,,4,[4*]CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,*CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:42.155920
32784,validation_extract,ML00006034_frag_2,ML00006034,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.156164
32785,validation_extract,ML00006034_frag_3,ML00006034,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.156398
32786,validation_extract,ML00006034_frag_4,ML00006034,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.156618
32787,validation_extract,ML00006034_frag_5,ML00006034,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:42.156860
32788,validation_extract,ML00006034_frag_6,ML00006034,,13,[13*]OCC[C@H]([C@H](OCC[C@@](C)(O)[C@H](O)[C@H](C)OC)[C@H](C)OC)N(C)C,*OCC[C@H]([C@H](OCC[C@@](C)(O)[C@H](O)[C@H](C)OC)[C@H](C)OC)N(C)C,True,1,True,SINGLE,2026-03-19 06:58:42.157321
32789,validation_extract,ML00006034_frag_7,ML00006034,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.157545
32790,validation_extract,ML00006034_frag_8,ML00006034,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.157759
32791,validation_extract,ML00007661_frag_0,ML00007661,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:42.207784
32792,validation_extract,ML00007661_frag_1,ML00007661,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.207977
32793,validation_extract,ML00007661_frag_2,ML00007661,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.208147
32794,validation_extract,ML00007661_frag_3,ML00007661,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.208311
32795,validation_extract,ML00007661_frag_4,ML00007661,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.208473
32796,validation_extract,ML00007661_frag_5,ML00007661,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.208633
32797,validation_extract,ML00007661_frag_6,ML00007661,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.208786
32798,validation_extract,ML00007661_frag_7,ML00007661,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.208940
32799,validation_extract,ML00010331_frag_0,ML00010331,,3,[3*]/C(C)=C/c1csc(CC)n1,*/C(C)=C/c1csc(CC)n1,True,1,True,SINGLE,2026-03-19 06:58:42.252497
32800,validation_extract,ML00010331_frag_1,ML00010331,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.252699
32801,validation_extract,ML00010331_frag_2,ML00010331,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.252886
32802,validation_extract,ML00010331_frag_3,ML00010331,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.253062
32803,validation_extract,ML00010331_frag_4,ML00010331,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.253228
32804,validation_extract,ML00010331_frag_5,ML00010331,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.253397
32805,validation_extract,ML00010331_frag_6,ML00010331,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.253566
32806,validation_extract,ML00010331_frag_7,ML00010331,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.253732
32807,validation_extract,ML00010331_frag_8,ML00010331,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.253896
32808,validation_extract,ML00009085_frag_0,ML00009085,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.302278
32809,validation_extract,ML00009085_frag_1,ML00009085,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:42.302666
32810,validation_extract,ML00009085_frag_2,ML00009085,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.302886
32811,validation_extract,ML00009085_frag_3,ML00009085,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.303081
32812,validation_extract,ML00009085_frag_4,ML00009085,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.303267
32813,validation_extract,ML00009085_frag_5,ML00009085,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.303454
32814,validation_extract,ML00009085_frag_6,ML00009085,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,*O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.303782
32815,validation_extract,ML00009085_frag_7,ML00009085,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.303972
32816,validation_extract,ML00002324_frag_0,ML00002324,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.350826
32817,validation_extract,ML00002324_frag_1,ML00002324,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.351055
32818,validation_extract,ML00002324_frag_2,ML00002324,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.351265
32819,validation_extract,ML00002324_frag_3,ML00002324,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:42.351503
32820,validation_extract,ML00002324_frag_4,ML00002324,,13,[13*]O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.352063
32821,validation_extract,ML00002324_frag_5,ML00002324,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.352292
32822,validation_extract,ML00002324_frag_6,ML00002324,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:42.352536
32823,validation_extract,ML00011009_frag_0,ML00011009,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)C/C=C/C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:42.394489
32824,validation_extract,ML00011009_frag_1,ML00011009,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.394694
32825,validation_extract,ML00011009_frag_2,ML00011009,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.394875
32826,validation_extract,ML00011009_frag_3,ML00011009,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.395044
32827,validation_extract,ML00011009_frag_4,ML00011009,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.395210
32828,validation_extract,ML00011009_frag_5,ML00011009,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.395373
32829,validation_extract,ML00011009_frag_6,ML00011009,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.395538
32830,validation_extract,ML00011009_frag_7,ML00011009,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.395718
32831,validation_extract,ML00004462_frag_0,ML00004462,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.442342
32832,validation_extract,ML00004462_frag_1,ML00004462,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:42.442780
32833,validation_extract,ML00004462_frag_2,ML00004462,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.443033
32834,validation_extract,ML00004462_frag_3,ML00004462,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.443276
32835,validation_extract,ML00004462_frag_4,ML00004462,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.443511
32836,validation_extract,ML00004462_frag_5,ML00004462,,12,[12*]CCN1CCCCCCC1,*CCN1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:42.443861
32837,validation_extract,ML00004462_frag_6,ML00004462,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.444379
32838,validation_extract,ML00004462_frag_7,ML00004462,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.444625
32839,validation_extract,ML00004462_frag_8,ML00004462,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.444862
32840,validation_extract,ML00005856_frag_0,ML00005856,,3,[3*][C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@H](OC(=O)/C=C/C(=O)NC1=C(O)CCC1=O)[C@H](C)[C@H](O)C(C)C,*[C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@H](OC(=O)/C=C/C(=O)NC1=C(O)CCC1=O)[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:42.501842
32841,validation_extract,ML00005856_frag_1,ML00005856,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.502091
32842,validation_extract,ML00005856_frag_2,ML00005856,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.502312
32843,validation_extract,ML00005856_frag_3,ML00005856,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.502520
32844,validation_extract,ML00005856_frag_4,ML00005856,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.502734
32845,validation_extract,ML00005856_frag_5,ML00005856,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.502934
32846,validation_extract,ML00005856_frag_6,ML00005856,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.503138
32847,validation_extract,ML00005856_frag_7,ML00005856,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.503352
32848,validation_extract,ML00001133_frag_0,ML00001133,CHEMBL555516,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:42.548924
32849,validation_extract,ML00001133_frag_1,ML00001133,CHEMBL555516,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.549177
32850,validation_extract,ML00001133_frag_2,ML00001133,CHEMBL555516,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.549366
32851,validation_extract,ML00001133_frag_3,ML00001133,CHEMBL555516,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.549546
32852,validation_extract,ML00001133_frag_4,ML00001133,CHEMBL555516,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.549724
32853,validation_extract,ML00001133_frag_5,ML00001133,CHEMBL555516,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.549897
32854,validation_extract,ML00001133_frag_6,ML00001133,CHEMBL555516,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.550068
32855,validation_extract,ML00001133_frag_7,ML00001133,CHEMBL555516,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.550238
32856,validation_extract,ML00003783_frag_0,ML00003783,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.608779
32857,validation_extract,ML00003783_frag_1,ML00003783,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:42.609003
32858,validation_extract,ML00003783_frag_2,ML00003783,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.609210
32859,validation_extract,ML00003783_frag_3,ML00003783,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.609409
32860,validation_extract,ML00003783_frag_4,ML00003783,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.609600
32861,validation_extract,ML00003783_frag_5,ML00003783,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:42.609820
32862,validation_extract,ML00003783_frag_6,ML00003783,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.610304
32863,validation_extract,ML00003783_frag_7,ML00003783,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.610507
32864,validation_extract,ML00003783_frag_8,ML00003783,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.610697
32865,validation_extract,ML00003684_frag_0,ML00003684,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.666903
32866,validation_extract,ML00003684_frag_1,ML00003684,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.667112
32867,validation_extract,ML00003684_frag_2,ML00003684,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.667309
32868,validation_extract,ML00003684_frag_3,ML00003684,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.667504
32869,validation_extract,ML00003684_frag_4,ML00003684,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.667691
32870,validation_extract,ML00003684_frag_5,ML00003684,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:42.667905
32871,validation_extract,ML00003684_frag_6,ML00003684,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.668384
32872,validation_extract,ML00003684_frag_7,ML00003684,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.668582
32873,validation_extract,ML00003684_frag_8,ML00003684,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.668769
32874,validation_extract,ML00009176_frag_0,ML00009176,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.716789
32875,validation_extract,ML00009176_frag_1,ML00009176,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:42.717183
32876,validation_extract,ML00009176_frag_2,ML00009176,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.717404
32877,validation_extract,ML00009176_frag_3,ML00009176,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.717594
32878,validation_extract,ML00009176_frag_4,ML00009176,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.717779
32879,validation_extract,ML00009176_frag_5,ML00009176,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.718100
32880,validation_extract,ML00006813_frag_0,ML00006813,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.755749
32881,validation_extract,ML00006813_frag_1,ML00006813,,6,[6*]=NOC(=O)COc1ccc(Br)cc1Cl,*=NOC(=O)COc1ccc(Br)cc1Cl,True,1,True,DOUBLE,2026-03-19 06:58:42.756076
32882,validation_extract,ML00002903_frag_0,ML00002903,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.783316
32883,validation_extract,ML00002903_frag_1,ML00002903,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:42.783722
32884,validation_extract,ML00002903_frag_2,ML00002903,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.783947
32885,validation_extract,ML00002903_frag_3,ML00002903,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.784162
32886,validation_extract,ML00002903_frag_4,ML00002903,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.784368
32887,validation_extract,ML00002903_frag_5,ML00002903,,12,[12*]CC(OCC)OCC,*CC(OCC)OCC,True,1,True,SINGLE,2026-03-19 06:58:42.784660
32888,validation_extract,ML00002903_frag_6,ML00002903,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.785029
32889,validation_extract,ML00002903_frag_7,ML00002903,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.785238
32890,validation_extract,ML00002903_frag_8,ML00002903,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.785441
32891,validation_extract,ML00008886_frag_0,ML00008886,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.837321
32892,validation_extract,ML00008886_frag_1,ML00008886,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.837525
32893,validation_extract,ML00008886_frag_2,ML00008886,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.837722
32894,validation_extract,ML00008886_frag_3,ML00008886,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.837915
32895,validation_extract,ML00008886_frag_4,ML00008886,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.838102
32896,validation_extract,ML00008886_frag_5,ML00008886,,12,[12*]C[C@@H](O)SC[C@H](N)C(=O)O,*C[C@@H](O)SC[C@H](N)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:42.838398
32897,validation_extract,ML00008886_frag_6,ML00008886,,13,[13*]O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,*O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.838732
32898,validation_extract,ML00008886_frag_7,ML00008886,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.838920
32899,validation_extract,ML00008886_frag_8,ML00008886,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.839102
32900,validation_extract,ML00006106_frag_0,ML00006106,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:42.889803
32901,validation_extract,ML00006106_frag_1,ML00006106,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:42.890217
32902,validation_extract,ML00006106_frag_2,ML00006106,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.890454
32903,validation_extract,ML00006106_frag_3,ML00006106,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:42.890680
32904,validation_extract,ML00006106_frag_4,ML00006106,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.890899
32905,validation_extract,ML00006106_frag_5,ML00006106,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:42.891144
32906,validation_extract,ML00006106_frag_6,ML00006106,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:42.891657
32907,validation_extract,ML00006106_frag_7,ML00006106,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.891885
32908,validation_extract,ML00006106_frag_8,ML00006106,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.892103
32909,validation_extract,ML00009424_frag_0,ML00009424,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:42.955283
32910,validation_extract,ML00009424_frag_1,ML00009424,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.955506
32911,validation_extract,ML00009424_frag_2,ML00009424,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.955706
32912,validation_extract,ML00009424_frag_3,ML00009424,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.955897
32913,validation_extract,ML00009424_frag_4,ML00009424,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:42.956082
32914,validation_extract,ML00009424_frag_5,ML00009424,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.956261
32915,validation_extract,ML00009424_frag_6,ML00009424,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:42.956443
32916,validation_extract,ML00009424_frag_7,ML00009424,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:42.956636
32917,validation_extract,ML00000151_frag_0,ML00000151,CHEMBL364897,3,[3*]/C(C)=C/c1cccc(C)n1,*/C(C)=C/c1cccc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:43.014763
32918,validation_extract,ML00000151_frag_1,ML00000151,CHEMBL364897,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.014965
32919,validation_extract,ML00000151_frag_2,ML00000151,CHEMBL364897,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.015145
32920,validation_extract,ML00000151_frag_3,ML00000151,CHEMBL364897,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.015316
32921,validation_extract,ML00000151_frag_4,ML00000151,CHEMBL364897,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.015486
32922,validation_extract,ML00000151_frag_5,ML00000151,CHEMBL364897,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.015661
32923,validation_extract,ML00000151_frag_6,ML00000151,CHEMBL364897,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.015834
32924,validation_extract,ML00000151_frag_7,ML00000151,CHEMBL364897,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.015998
32925,validation_extract,ML00000151_frag_8,ML00000151,CHEMBL364897,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.016167
32926,validation_extract,ML00004236_frag_0,ML00004236,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:43.062240
32927,validation_extract,ML00004236_frag_1,ML00004236,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.062476
32928,validation_extract,ML00004236_frag_2,ML00004236,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.062683
32929,validation_extract,ML00004236_frag_3,ML00004236,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.062880
32930,validation_extract,ML00004236_frag_4,ML00004236,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.063071
32931,validation_extract,ML00004236_frag_5,ML00004236,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.063271
32932,validation_extract,ML00004236_frag_6,ML00004236,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.063462
32933,validation_extract,ML00004236_frag_7,ML00004236,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.063664
32934,validation_extract,ML00002658_frag_0,ML00002658,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.112258
32935,validation_extract,ML00002658_frag_1,ML00002658,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.112509
32936,validation_extract,ML00002658_frag_2,ML00002658,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.112726
32937,validation_extract,ML00002658_frag_3,ML00002658,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:43.112967
32938,validation_extract,ML00002658_frag_4,ML00002658,,13,[13*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.113520
32939,validation_extract,ML00002658_frag_5,ML00002658,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.113756
32940,validation_extract,ML00002658_frag_6,ML00002658,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:43.114009
32941,validation_extract,ML00009020_frag_0,ML00009020,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.157327
32942,validation_extract,ML00009020_frag_1,ML00009020,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:43.157716
32943,validation_extract,ML00009020_frag_2,ML00009020,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.157935
32944,validation_extract,ML00009020_frag_3,ML00009020,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.158128
32945,validation_extract,ML00009020_frag_4,ML00009020,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.158316
32946,validation_extract,ML00009020_frag_5,ML00009020,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.158502
32947,validation_extract,ML00009020_frag_6,ML00009020,,13,[13*]O[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O,*O[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.158826
32948,validation_extract,ML00009020_frag_7,ML00009020,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.159015
32949,validation_extract,ML00009078_frag_0,ML00009078,,3,[3*][C@H](C)[C@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,*[C@H](C)[C@H](O)[C@@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C,True,1,True,SINGLE,2026-03-19 06:58:43.203781
32950,validation_extract,ML00009078_frag_1,ML00009078,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.203998
32951,validation_extract,ML00009078_frag_2,ML00009078,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.204186
32952,validation_extract,ML00009078_frag_3,ML00009078,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.204365
32953,validation_extract,ML00009078_frag_4,ML00009078,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.204537
32954,validation_extract,ML00009078_frag_5,ML00009078,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.204708
32955,validation_extract,ML00009078_frag_6,ML00009078,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.204878
32956,validation_extract,ML00009078_frag_7,ML00009078,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.205049
32957,validation_extract,ML00010938_frag_0,ML00010938,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:43.249949
32958,validation_extract,ML00010938_frag_1,ML00010938,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.250149
32959,validation_extract,ML00010938_frag_2,ML00010938,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.250521
32960,validation_extract,ML00010938_frag_3,ML00010938,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.250729
32961,validation_extract,ML00010938_frag_4,ML00010938,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.250912
32962,validation_extract,ML00010938_frag_5,ML00010938,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:43.251121
32963,validation_extract,ML00010938_frag_6,ML00010938,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.251437
32964,validation_extract,ML00010938_frag_7,ML00010938,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.251610
32965,validation_extract,ML00010938_frag_8,ML00010938,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.251772
32966,validation_extract,ML00008723_frag_0,ML00008723,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.344377
32967,validation_extract,ML00004237_frag_0,ML00004237,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:43.375940
32968,validation_extract,ML00004237_frag_1,ML00004237,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.376673
32969,validation_extract,ML00004237_frag_2,ML00004237,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.377265
32970,validation_extract,ML00004237_frag_3,ML00004237,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.377642
32971,validation_extract,ML00004237_frag_4,ML00004237,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.378206
32972,validation_extract,ML00004237_frag_5,ML00004237,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.378581
32973,validation_extract,ML00004237_frag_6,ML00004237,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.379444
32974,validation_extract,ML00004237_frag_7,ML00004237,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.379717
32975,validation_extract,ML00001282_frag_0,ML00001282,CHEMBL224436,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.436252
32976,validation_extract,ML00001282_frag_1,ML00001282,CHEMBL224436,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.436518
32977,validation_extract,ML00001282_frag_2,ML00001282,CHEMBL224436,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.436744
32978,validation_extract,ML00001282_frag_3,ML00001282,CHEMBL224436,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:43.437018
32979,validation_extract,ML00001282_frag_4,ML00001282,CHEMBL224436,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.437739
32980,validation_extract,ML00001282_frag_5,ML00001282,CHEMBL224436,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.438107
32981,validation_extract,ML00001282_frag_6,ML00001282,CHEMBL224436,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:43.438405
32982,validation_extract,ML00000071_frag_0,ML00000071,CHEMBL3797512,3,[3*][C@H](C)[C@H](O)[C@@H](C)NC(C)=O,*[C@H](C)[C@H](O)[C@@H](C)NC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:43.488981
32983,validation_extract,ML00000071_frag_1,ML00000071,CHEMBL3797512,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.489355
32984,validation_extract,ML00000071_frag_2,ML00000071,CHEMBL3797512,7,[7*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.489545
32985,validation_extract,ML00000071_frag_3,ML00000071,CHEMBL3797512,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.489750
32986,validation_extract,ML00000071_frag_4,ML00000071,CHEMBL3797512,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.489932
32987,validation_extract,ML00001595_frag_0,ML00001595,CHEMBL3244432,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.533406
32988,validation_extract,ML00001595_frag_1,ML00001595,CHEMBL3244432,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.533671
32989,validation_extract,ML00001595_frag_2,ML00001595,CHEMBL3244432,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.533900
32990,validation_extract,ML00001595_frag_3,ML00001595,CHEMBL3244432,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:43.534303
32991,validation_extract,ML00001595_frag_4,ML00001595,CHEMBL3244432,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:43.534969
32992,validation_extract,ML00001595_frag_5,ML00001595,CHEMBL3244432,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:43.535350
32993,validation_extract,ML00001595_frag_6,ML00001595,CHEMBL3244432,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.535606
32994,validation_extract,ML00002035_frag_0,ML00002035,CHEMBL2425898,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:43.595131
32995,validation_extract,ML00002035_frag_1,ML00002035,CHEMBL2425898,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.595333
32996,validation_extract,ML00002035_frag_2,ML00002035,CHEMBL2425898,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.595520
32997,validation_extract,ML00002035_frag_3,ML00002035,CHEMBL2425898,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.595689
32998,validation_extract,ML00002035_frag_4,ML00002035,CHEMBL2425898,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.595856
32999,validation_extract,ML00002035_frag_5,ML00002035,CHEMBL2425898,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.596019
33000,validation_extract,ML00002035_frag_6,ML00002035,CHEMBL2425898,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.596183
33001,validation_extract,ML00002035_frag_7,ML00002035,CHEMBL2425898,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.596343
33002,validation_extract,ML00002035_frag_8,ML00002035,CHEMBL2425898,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.596509
33003,validation_extract,ML00002035_frag_9,ML00002035,CHEMBL2425898,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.596681
33004,validation_extract,ML00007696_frag_0,ML00007696,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:43.649232
33005,validation_extract,ML00007696_frag_1,ML00007696,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.649420
33006,validation_extract,ML00007696_frag_2,ML00007696,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.649593
33007,validation_extract,ML00007696_frag_3,ML00007696,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.649757
33008,validation_extract,ML00007696_frag_4,ML00007696,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.649917
33009,validation_extract,ML00007696_frag_5,ML00007696,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.650076
33010,validation_extract,ML00007696_frag_6,ML00007696,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.650231
33011,validation_extract,ML00007696_frag_7,ML00007696,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.650387
33012,validation_extract,ML00007696_frag_8,ML00007696,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.650540
33013,validation_extract,ML00000919_frag_0,ML00000919,CHEMBL3326016,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:43.698901
33014,validation_extract,ML00000919_frag_1,ML00000919,CHEMBL3326016,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.699180
33015,validation_extract,ML00000919_frag_2,ML00000919,CHEMBL3326016,11,[11*]OC(=O)CCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,*OC(=O)CCCCCCCCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,True,1,True,SINGLE,2026-03-19 06:58:43.699815
33016,validation_extract,ML00000919_frag_3,ML00000919,CHEMBL3326016,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.700063
33017,validation_extract,ML00000919_frag_4,ML00000919,CHEMBL3326016,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.700303
33018,validation_extract,ML00000919_frag_5,ML00000919,CHEMBL3326016,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.700535
33019,validation_extract,ML00000919_frag_6,ML00000919,CHEMBL3326016,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.700768
33020,validation_extract,ML00000919_frag_7,ML00000919,CHEMBL3326016,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.700997
33021,validation_extract,ML00004642_frag_0,ML00004642,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:43.749150
33022,validation_extract,ML00004642_frag_1,ML00004642,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:43.749568
33023,validation_extract,ML00004642_frag_2,ML00004642,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.749816
33024,validation_extract,ML00004642_frag_3,ML00004642,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.750059
33025,validation_extract,ML00004642_frag_4,ML00004642,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.750292
33026,validation_extract,ML00004642_frag_5,ML00004642,,12,[12*]CCOc1ccccc1,*CCOc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:43.750638
33027,validation_extract,ML00004642_frag_6,ML00004642,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.751162
33028,validation_extract,ML00004642_frag_7,ML00004642,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.751402
33029,validation_extract,ML00004642_frag_8,ML00004642,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.751629
33030,validation_extract,ML00003428_frag_0,ML00003428,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:43.815386
33031,validation_extract,ML00003428_frag_1,ML00003428,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:43.815806
33032,validation_extract,ML00003428_frag_2,ML00003428,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.816040
33033,validation_extract,ML00003428_frag_3,ML00003428,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.816360
33034,validation_extract,ML00003428_frag_4,ML00003428,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.816567
33035,validation_extract,ML00003428_frag_5,ML00003428,,12,[12*]CCO,*CCO,True,1,True,SINGLE,2026-03-19 06:58:43.816789
33036,validation_extract,ML00003428_frag_6,ML00003428,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.817265
33037,validation_extract,ML00003428_frag_7,ML00003428,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.817525
33038,validation_extract,ML00003428_frag_8,ML00003428,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.817744
33039,validation_extract,ML00009213_frag_0,ML00009213,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:43.876179
33040,validation_extract,ML00009213_frag_1,ML00009213,,4,[4*]COC(C)=O,*COC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:43.876513
33041,validation_extract,ML00009213_frag_2,ML00009213,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.876728
33042,validation_extract,ML00009213_frag_3,ML00009213,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.876918
33043,validation_extract,ML00009213_frag_4,ML00009213,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.877227
33044,validation_extract,ML00009213_frag_5,ML00009213,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:43.877471
33045,validation_extract,ML00009213_frag_6,ML00009213,,13,[13*]O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:43.877829
33046,validation_extract,ML00009213_frag_7,ML00009213,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.878029
33047,validation_extract,ML00009213_frag_8,ML00009213,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.878225
33048,validation_extract,ML00006903_frag_0,ML00006903,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:43.935566
33049,validation_extract,ML00006903_frag_1,ML00006903,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.935732
33050,validation_extract,ML00006903_frag_2,ML00006903,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.935904
33051,validation_extract,ML00006903_frag_3,ML00006903,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.936159
33052,validation_extract,ML00006903_frag_4,ML00006903,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.936366
33053,validation_extract,ML00006903_frag_5,ML00006903,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.936540
33054,validation_extract,ML00006903_frag_6,ML00006903,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.936703
33055,validation_extract,ML00006903_frag_7,ML00006903,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.936853
33056,validation_extract,ML00009273_frag_0,ML00009273,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:43.989909
33057,validation_extract,ML00009273_frag_1,ML00009273,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.990446
33058,validation_extract,ML00009273_frag_2,ML00009273,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.990834
33059,validation_extract,ML00009273_frag_3,ML00009273,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:43.991435
33060,validation_extract,ML00009273_frag_4,ML00009273,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.991673
33061,validation_extract,ML00009273_frag_5,ML00009273,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:43.991948
33062,validation_extract,ML00009273_frag_6,ML00009273,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1OC(=O)CC,*O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:43.992459
33063,validation_extract,ML00009273_frag_7,ML00009273,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:43.992671
33064,validation_extract,ML00009273_frag_8,ML00009273,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:43.992866
33065,validation_extract,ML00007632_frag_0,ML00007632,,6,[6*]=NOC(=O)C(C)(C)Oc1ccc(Cl)c(C)c1,*=NOC(=O)C(C)(C)Oc1ccc(Cl)c(C)c1,True,1,True,DOUBLE,2026-03-19 06:58:44.053623
33066,validation_extract,ML00010858_frag_0,ML00010858,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.092104
33067,validation_extract,ML00010858_frag_1,ML00010858,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:44.092428
33068,validation_extract,ML00010858_frag_2,ML00010858,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.092641
33069,validation_extract,ML00010858_frag_3,ML00010858,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:44.092847
33070,validation_extract,ML00010858_frag_4,ML00010858,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.093218
33071,validation_extract,ML00010858_frag_5,ML00010858,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.093405
33072,validation_extract,ML00003569_frag_0,ML00003569,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@H](CC)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@H](CC)O1,True,1,True,SINGLE,2026-03-19 06:58:44.133428
33073,validation_extract,ML00003569_frag_1,ML00003569,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.133654
33074,validation_extract,ML00003569_frag_2,ML00003569,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.133855
33075,validation_extract,ML00003569_frag_3,ML00003569,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.134046
33076,validation_extract,ML00003569_frag_4,ML00003569,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.134232
33077,validation_extract,ML00003569_frag_5,ML00003569,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.134415
33078,validation_extract,ML00003569_frag_6,ML00003569,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.134597
33079,validation_extract,ML00003569_frag_7,ML00003569,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.134780
33080,validation_extract,ML00005623_frag_0,ML00005623,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.180609
33081,validation_extract,ML00005623_frag_1,ML00005623,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.180839
33082,validation_extract,ML00005623_frag_2,ML00005623,,6,[6*]N(C)CCCn1cnc(-c2ccccc2)c1,*N(C)CCCn1cnc(-c2ccccc2)c1,True,1,True,SINGLE,2026-03-19 06:58:44.181250
33083,validation_extract,ML00005623_frag_3,ML00005623,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:44.181507
33084,validation_extract,ML00005623_frag_4,ML00005623,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.181725
33085,validation_extract,ML00005623_frag_5,ML00005623,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:44.181960
33086,validation_extract,ML00005623_frag_6,ML00005623,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.182339
33087,validation_extract,ML00005623_frag_7,ML00005623,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.182577
33088,validation_extract,ML00005623_frag_8,ML00005623,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:44.182837
33089,validation_extract,ML00003681_frag_0,ML00003681,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:44.253453
33090,validation_extract,ML00003681_frag_1,ML00003681,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:44.253857
33091,validation_extract,ML00003681_frag_2,ML00003681,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.254080
33092,validation_extract,ML00003681_frag_3,ML00003681,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:44.254288
33093,validation_extract,ML00003681_frag_4,ML00003681,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.254488
33094,validation_extract,ML00003681_frag_5,ML00003681,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:44.254702
33095,validation_extract,ML00003681_frag_6,ML00003681,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.255080
33096,validation_extract,ML00003681_frag_7,ML00003681,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.255283
33097,validation_extract,ML00003681_frag_8,ML00003681,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.255479
33098,validation_extract,ML00009175_frag_0,ML00009175,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.306281
33099,validation_extract,ML00009175_frag_1,ML00009175,,4,[4*]COC1OC(C)C(O)C(OC)C1OC,*COC1OC(C)C(O)C(OC)C1OC,True,1,True,SINGLE,2026-03-19 06:58:44.306811
33100,validation_extract,ML00009175_frag_2,ML00009175,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:44.307069
33101,validation_extract,ML00009175_frag_3,ML00009175,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.307361
33102,validation_extract,ML00009175_frag_4,ML00009175,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.307557
33103,validation_extract,ML00009175_frag_5,ML00009175,,13,[13*]OC1OC(C)CC(O)C1O,*OC1OC(C)CC(O)C1O,True,1,True,SINGLE,2026-03-19 06:58:44.307908
33104,validation_extract,ML00009175_frag_6,ML00009175,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.308114
33105,validation_extract,ML00009948_frag_0,ML00009948,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.353368
33106,validation_extract,ML00009948_frag_1,ML00009948,,8,[8*]C(=O)O,*C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:44.353596
33107,validation_extract,ML00009948_frag_2,ML00009948,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.353779
33108,validation_extract,ML00009948_frag_3,ML00009948,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.353947
33109,validation_extract,ML00009948_frag_4,ML00009948,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.354167
33110,validation_extract,ML00002660_frag_0,ML00002660,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.392562
33111,validation_extract,ML00002660_frag_1,ML00002660,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.392802
33112,validation_extract,ML00002660_frag_2,ML00002660,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.393045
33113,validation_extract,ML00002660_frag_3,ML00002660,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:44.393449
33114,validation_extract,ML00002660_frag_4,ML00002660,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.394026
33115,validation_extract,ML00002660_frag_5,ML00002660,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.394415
33116,validation_extract,ML00002660_frag_6,ML00002660,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:44.394706
33117,validation_extract,ML00006550_frag_0,ML00006550,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:44.442845
33118,validation_extract,ML00006550_frag_1,ML00006550,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:44.443260
33119,validation_extract,ML00006550_frag_2,ML00006550,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.443490
33120,validation_extract,ML00006550_frag_3,ML00006550,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:44.443714
33121,validation_extract,ML00006550_frag_4,ML00006550,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.443925
33122,validation_extract,ML00006550_frag_5,ML00006550,,12,[12*]CCNCCc1ccccc1,*CCNCCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:44.444272
33123,validation_extract,ML00006550_frag_6,ML00006550,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.444664
33124,validation_extract,ML00006550_frag_7,ML00006550,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.444889
33125,validation_extract,ML00006550_frag_8,ML00006550,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.445103
33126,validation_extract,ML00002445_frag_0,ML00002445,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.501741
33127,validation_extract,ML00002445_frag_1,ML00002445,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:44.502204
33128,validation_extract,ML00002445_frag_2,ML00002445,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:44.502459
33129,validation_extract,ML00002445_frag_3,ML00002445,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.502675
33130,validation_extract,ML00002445_frag_4,ML00002445,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.502881
33131,validation_extract,ML00002445_frag_5,ML00002445,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.503143
33132,validation_extract,ML00002445_frag_6,ML00002445,,13,[13*]O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1OC(=O)CC,*O[C@H]1O[C@@H](C)C[C@@H](OC)[C@@H]1OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:44.503585
33133,validation_extract,ML00002445_frag_7,ML00002445,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.503815
33134,validation_extract,ML00009423_frag_0,ML00009423,,3,[3*][C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@H](C)O,*[C@H](C)[C@H](O)[C@@H](C)C(=O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:44.553552
33135,validation_extract,ML00009423_frag_1,ML00009423,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.553801
33136,validation_extract,ML00009423_frag_2,ML00009423,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.554073
33137,validation_extract,ML00009423_frag_3,ML00009423,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.554289
33138,validation_extract,ML00009423_frag_4,ML00009423,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.554470
33139,validation_extract,ML00009423_frag_5,ML00009423,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.554658
33140,validation_extract,ML00009423_frag_6,ML00009423,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.554848
33141,validation_extract,ML00009423_frag_7,ML00009423,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.555073
33142,validation_extract,ML00004801_frag_0,ML00004801,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:44.607132
33143,validation_extract,ML00004801_frag_1,ML00004801,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:44.607575
33144,validation_extract,ML00004801_frag_2,ML00004801,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.607822
33145,validation_extract,ML00004801_frag_3,ML00004801,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:44.608109
33146,validation_extract,ML00004801_frag_4,ML00004801,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.608397
33147,validation_extract,ML00004801_frag_5,ML00004801,,12,[12*]CCN1CCCCCCC1,*CCN1CCCCCCC1,True,1,True,SINGLE,2026-03-19 06:58:44.608739
33148,validation_extract,ML00004801_frag_6,ML00004801,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.609282
33149,validation_extract,ML00004801_frag_7,ML00004801,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.609545
33150,validation_extract,ML00004801_frag_8,ML00004801,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.609791
33151,validation_extract,ML00003898_frag_0,ML00003898,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.665141
33152,validation_extract,ML00003898_frag_1,ML00003898,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.665370
33153,validation_extract,ML00003898_frag_2,ML00003898,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.665578
33154,validation_extract,ML00003898_frag_3,ML00003898,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:44.665835
33155,validation_extract,ML00003898_frag_4,ML00003898,,13,[13*]OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC)C(C)O2)C(N(C)C)C1O,*OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC)C(C)O2)C(N(C)C)C1O,True,1,True,SINGLE,2026-03-19 06:58:44.666308
33156,validation_extract,ML00003898_frag_5,ML00003898,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.666521
33157,validation_extract,ML00003898_frag_6,ML00003898,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:44.666763
33158,validation_extract,ML00002328_frag_0,ML00002328,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.729377
33159,validation_extract,ML00002328_frag_1,ML00002328,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.729611
33160,validation_extract,ML00002328_frag_2,ML00002328,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.729827
33161,validation_extract,ML00002328_frag_3,ML00002328,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:44.730068
33162,validation_extract,ML00002328_frag_4,ML00002328,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.730627
33163,validation_extract,ML00002328_frag_5,ML00002328,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.730862
33164,validation_extract,ML00002328_frag_6,ML00002328,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:44.731107
33165,validation_extract,ML00007053_frag_0,ML00007053,,6,[6*]NS(=O)(=O)c1ccc(C)cc1,*NS(=O)(=O)c1ccc(C)cc1,True,1,True,SINGLE,2026-03-19 06:58:44.772958
33166,validation_extract,ML00005617_frag_0,ML00005617,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.803673
33167,validation_extract,ML00005617_frag_1,ML00005617,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.803909
33168,validation_extract,ML00005617_frag_2,ML00005617,,6,[6*]N(C)CCCc1cnc2ccccc2c1,*N(C)CCCc1cnc2ccccc2c1,True,1,True,SINGLE,2026-03-19 06:58:44.804317
33169,validation_extract,ML00005617_frag_3,ML00005617,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:44.804578
33170,validation_extract,ML00005617_frag_4,ML00005617,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.804799
33171,validation_extract,ML00005617_frag_5,ML00005617,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:44.805040
33172,validation_extract,ML00005617_frag_6,ML00005617,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:44.805424
33173,validation_extract,ML00005617_frag_7,ML00005617,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.805654
33174,validation_extract,ML00005617_frag_8,ML00005617,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:44.805907
33175,validation_extract,ML00008981_frag_0,ML00008981,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@@H](C)[C@@H](C(C)C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@@H](C)[C@@H](C(C)C)O1,True,1,True,SINGLE,2026-03-19 06:58:44.877517
33176,validation_extract,ML00008981_frag_1,ML00008981,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.877748
33177,validation_extract,ML00008981_frag_2,ML00008981,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.877962
33178,validation_extract,ML00008981_frag_3,ML00008981,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.878155
33179,validation_extract,ML00008981_frag_4,ML00008981,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.878352
33180,validation_extract,ML00008981_frag_5,ML00008981,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.878538
33181,validation_extract,ML00008981_frag_6,ML00008981,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.878721
33182,validation_extract,ML00008981_frag_7,ML00008981,,16,[16*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:44.878919
33183,validation_extract,ML00008196_frag_0,ML00008196,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.944345
33184,validation_extract,ML00008196_frag_1,ML00008196,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:44.944528
33185,validation_extract,ML00006803_frag_0,ML00006803,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:44.999372
33186,validation_extract,ML00006803_frag_1,ML00006803,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1,*=NOC(=O)COc1ccc(Cl)cc1,True,1,True,DOUBLE,2026-03-19 06:58:44.999781
33187,validation_extract,ML00009082_frag_0,ML00009082,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.040061
33188,validation_extract,ML00009082_frag_1,ML00009082,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:45.040460
33189,validation_extract,ML00009082_frag_2,ML00009082,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.040684
33190,validation_extract,ML00009082_frag_3,ML00009082,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.040878
33191,validation_extract,ML00009082_frag_4,ML00009082,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.041067
33192,validation_extract,ML00009082_frag_5,ML00009082,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.041257
33193,validation_extract,ML00009082_frag_6,ML00009082,,13,[13*]O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](C)C[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:45.041584
33194,validation_extract,ML00009082_frag_7,ML00009082,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.041775
33195,validation_extract,ML00001667_frag_0,ML00001667,CHEMBL42743,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:45.089494
33196,validation_extract,ML00001667_frag_1,ML00001667,CHEMBL42743,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:45.089910
33197,validation_extract,ML00001667_frag_2,ML00001667,CHEMBL42743,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.090152
33198,validation_extract,ML00001667_frag_3,ML00001667,CHEMBL42743,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.090379
33199,validation_extract,ML00001667_frag_4,ML00001667,CHEMBL42743,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.090599
33200,validation_extract,ML00001667_frag_5,ML00001667,CHEMBL42743,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:45.090842
33201,validation_extract,ML00001667_frag_6,ML00001667,CHEMBL42743,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:45.091344
33202,validation_extract,ML00001667_frag_7,ML00001667,CHEMBL42743,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.091575
33203,validation_extract,ML00001667_frag_8,ML00001667,CHEMBL42743,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.091792
33204,validation_extract,ML00002335_frag_0,ML00002335,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:45.147766
33205,validation_extract,ML00002335_frag_1,ML00002335,,4,[4*]CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:45.148163
33206,validation_extract,ML00002335_frag_2,ML00002335,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.148393
33207,validation_extract,ML00002335_frag_3,ML00002335,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.148612
33208,validation_extract,ML00002335_frag_4,ML00002335,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.148826
33209,validation_extract,ML00002335_frag_5,ML00002335,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:45.149077
33210,validation_extract,ML00002335_frag_6,ML00002335,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](OCC=C)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](OCC=C)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:45.149721
33211,validation_extract,ML00002335_frag_7,ML00002335,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.149991
33212,validation_extract,ML00002335_frag_8,ML00002335,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.150220
33213,validation_extract,ML00009623_frag_0,ML00009623,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.214084
33214,validation_extract,ML00009623_frag_1,ML00009623,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.214356
33215,validation_extract,ML00009623_frag_2,ML00009623,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.214589
33216,validation_extract,ML00009623_frag_3,ML00009623,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:45.214829
33217,validation_extract,ML00009623_frag_4,ML00009623,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:45.215669
33218,validation_extract,ML00009623_frag_5,ML00009623,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:45.215917
33219,validation_extract,ML00009623_frag_6,ML00009623,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.216283
33220,validation_extract,ML00006342_frag_0,ML00006342,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.271606
33221,validation_extract,ML00006342_frag_1,ML00006342,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.271869
33222,validation_extract,ML00006342_frag_2,ML00006342,,6,[6*]N(C)CCCc1cccc2ccccc12,*N(C)CCCc1cccc2ccccc12,True,1,True,SINGLE,2026-03-19 06:58:45.272463
33223,validation_extract,ML00006342_frag_3,ML00006342,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:45.272779
33224,validation_extract,ML00006342_frag_4,ML00006342,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.273250
33225,validation_extract,ML00006342_frag_5,ML00006342,,12,[12*]CC=O,*CC=O,True,1,True,SINGLE,2026-03-19 06:58:45.273521
33226,validation_extract,ML00006342_frag_6,ML00006342,,13,[13*]O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,*O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:45.274027
33227,validation_extract,ML00006342_frag_7,ML00006342,,14,[14*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:45.274577
33228,validation_extract,ML00006342_frag_8,ML00006342,,15,[15*]OC(=O)CC,*OC(=O)CC,True,1,True,SINGLE,2026-03-19 06:58:45.274911
33229,validation_extract,ML00006602_frag_0,ML00006602,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:45.341635
33230,validation_extract,ML00006602_frag_1,ML00006602,,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:45.341852
33231,validation_extract,ML00006602_frag_2,ML00006602,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.342043
33232,validation_extract,ML00006602_frag_3,ML00006602,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.342388
33233,validation_extract,ML00006602_frag_4,ML00006602,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.342547
33234,validation_extract,ML00006602_frag_5,ML00006602,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.342734
33235,validation_extract,ML00006602_frag_6,ML00006602,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.342891
33236,validation_extract,ML00007693_frag_0,ML00007693,,3,[3*]/C(C)=C/c1csc(CO)n1,*/C(C)=C/c1csc(CO)n1,True,1,True,SINGLE,2026-03-19 06:58:45.398993
33237,validation_extract,ML00007693_frag_1,ML00007693,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.399359
33238,validation_extract,ML00007693_frag_2,ML00007693,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.399554
33239,validation_extract,ML00007693_frag_3,ML00007693,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.399735
33240,validation_extract,ML00007693_frag_4,ML00007693,,13,[13*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.399916
33241,validation_extract,ML00007693_frag_5,ML00007693,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.400203
33242,validation_extract,ML00007693_frag_6,ML00007693,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.400380
33243,validation_extract,ML00007693_frag_7,ML00007693,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.400537
33244,validation_extract,ML00009054_frag_0,ML00009054,,3,[3*][C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C\c1coc(C)n1,*[C@H](C)[C@@H](OC)/C(C)=C/C=C/C(C)=C\c1coc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:45.462957
33245,validation_extract,ML00009054_frag_1,ML00009054,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.463328
33246,validation_extract,ML00009054_frag_2,ML00009054,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.463547
33247,validation_extract,ML00009054_frag_3,ML00009054,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.463759
33248,validation_extract,ML00009054_frag_4,ML00009054,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.463964
33249,validation_extract,ML00009054_frag_5,ML00009054,,13,[13*]CC(=O)O,*CC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:45.464207
33250,validation_extract,ML00006807_frag_0,ML00006807,,6,[6*]=NOC(=O)COc1ccc(Cl)cc1C,*=NOC(=O)COc1ccc(Cl)cc1C,True,1,True,DOUBLE,2026-03-19 06:58:45.510215
33251,validation_extract,ML00004790_frag_0,ML00004790,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.561755
33252,validation_extract,ML00004790_frag_1,ML00004790,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:45.562138
33253,validation_extract,ML00004790_frag_2,ML00004790,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.562585
33254,validation_extract,ML00004630_frag_0,ML00004630,,3,[3*]CCCO,*CCCO,True,1,True,SINGLE,2026-03-19 06:58:45.618576
33255,validation_extract,ML00004630_frag_1,ML00004630,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.618917
33256,validation_extract,ML00004630_frag_2,ML00004630,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:45.619283
33257,validation_extract,ML00004630_frag_3,ML00004630,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.619645
33258,validation_extract,ML00007390_frag_0,ML00007390,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.700230
33259,validation_extract,ML00007390_frag_1,ML00007390,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.700424
33260,validation_extract,ML00007390_frag_2,ML00007390,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:45.700618
33261,validation_extract,ML00007390_frag_3,ML00007390,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.700798
33262,validation_extract,ML00007390_frag_4,ML00007390,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.701011
33263,validation_extract,ML00007390_frag_5,ML00007390,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.701214
33264,validation_extract,ML00007389_frag_0,ML00007389,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.744996
33265,validation_extract,ML00007389_frag_1,ML00007389,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.745407
33266,validation_extract,ML00007389_frag_2,ML00007389,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:45.745640
33267,validation_extract,ML00007389_frag_3,ML00007389,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.745843
33268,validation_extract,ML00007389_frag_4,ML00007389,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.746061
33269,validation_extract,ML00007389_frag_5,ML00007389,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.746320
33270,validation_extract,ML00004784_frag_0,ML00004784,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.810355
33271,validation_extract,ML00004784_frag_1,ML00004784,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:45.810746
33272,validation_extract,ML00004784_frag_2,ML00004784,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.811123
33273,validation_extract,ML00005969_frag_0,ML00005969,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.866196
33274,validation_extract,ML00005969_frag_1,ML00005969,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.866604
33275,validation_extract,ML00001028_frag_0,ML00001028,CHEMBL3092469,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.993590
33276,validation_extract,ML00001028_frag_1,ML00001028,CHEMBL3092469,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.993821
33277,validation_extract,ML00001028_frag_2,ML00001028,CHEMBL3092469,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:45.994178
33278,validation_extract,ML00001028_frag_3,ML00001028,CHEMBL3092469,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:45.994432
33279,validation_extract,ML00001028_frag_4,ML00001028,CHEMBL3092469,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:45.994713
33280,validation_extract,ML00001028_frag_5,ML00001028,CHEMBL3092469,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:45.994947
33281,validation_extract,ML00004631_frag_0,ML00004631,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.055630
33282,validation_extract,ML00004631_frag_1,ML00004631,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.056047
33283,validation_extract,ML00004631_frag_2,ML00004631,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.056446
33284,validation_extract,ML00005238_frag_0,ML00005238,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.117280
33285,validation_extract,ML00005238_frag_1,ML00005238,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.117665
33286,validation_extract,ML00005238_frag_2,ML00005238,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.118066
33287,validation_extract,ML00005297_frag_0,ML00005297,,3,[3*]CCCO,*CCCO,True,1,True,SINGLE,2026-03-19 06:58:46.255801
33288,validation_extract,ML00005297_frag_1,ML00005297,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.256131
33289,validation_extract,ML00005297_frag_2,ML00005297,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.256481
33290,validation_extract,ML00005297_frag_3,ML00005297,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.256857
33291,validation_extract,ML00008797_frag_0,ML00008797,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:46.318871
33292,validation_extract,ML00008797_frag_1,ML00008797,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:46.319034
33293,validation_extract,ML00004532_frag_0,ML00004532,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.353506
33294,validation_extract,ML00004532_frag_1,ML00004532,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.353868
33295,validation_extract,ML00004532_frag_2,ML00004532,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.354251
33296,validation_extract,ML00001797_frag_0,ML00001797,CHEMBL361050,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:46.547839
33297,validation_extract,ML00004758_frag_0,ML00004758,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.666661
33298,validation_extract,ML00004758_frag_1,ML00004758,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.667016
33299,validation_extract,ML00004758_frag_2,ML00004758,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.667360
33300,validation_extract,ML00010239_frag_0,ML00010239,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.717285
33301,validation_extract,ML00010239_frag_1,ML00010239,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.717476
33302,validation_extract,ML00010239_frag_2,ML00010239,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:46.717673
33303,validation_extract,ML00010239_frag_3,ML00010239,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.717851
33304,validation_extract,ML00010239_frag_4,ML00010239,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:46.718064
33305,validation_extract,ML00010239_frag_5,ML00010239,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.718264
33306,validation_extract,ML00007872_frag_0,ML00007872,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:46.827281
33307,validation_extract,ML00007872_frag_1,ML00007872,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:46.827462
33308,validation_extract,ML00001029_frag_0,ML00001029,CHEMBL3092470,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.868267
33309,validation_extract,ML00001029_frag_1,ML00001029,CHEMBL3092470,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:46.868458
33310,validation_extract,ML00001029_frag_2,ML00001029,CHEMBL3092470,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:46.868648
33311,validation_extract,ML00001029_frag_3,ML00001029,CHEMBL3092470,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.868826
33312,validation_extract,ML00001029_frag_4,ML00001029,CHEMBL3092470,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:46.869040
33313,validation_extract,ML00001029_frag_5,ML00001029,CHEMBL3092470,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.869241
33314,validation_extract,ML00005449_frag_0,ML00005449,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.929583
33315,validation_extract,ML00005449_frag_1,ML00005449,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.929984
33316,validation_extract,ML00005449_frag_2,ML00005449,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.930415
33317,validation_extract,ML00005406_frag_0,ML00005406,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:46.969151
33318,validation_extract,ML00005406_frag_1,ML00005406,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:46.969520
33319,validation_extract,ML00005406_frag_2,ML00005406,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:46.969904
33320,validation_extract,ML00004757_frag_0,ML00004757,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.017977
33321,validation_extract,ML00004757_frag_1,ML00004757,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.018318
33322,validation_extract,ML00004757_frag_2,ML00004757,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.018658
33323,validation_extract,ML00005279_frag_0,ML00005279,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.061657
33324,validation_extract,ML00005279_frag_1,ML00005279,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.062042
33325,validation_extract,ML00005279_frag_2,ML00005279,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.062408
33326,validation_extract,ML00004424_frag_0,ML00004424,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.106914
33327,validation_extract,ML00004424_frag_1,ML00004424,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.107283
33328,validation_extract,ML00004424_frag_2,ML00004424,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.107667
33329,validation_extract,ML00004628_frag_0,ML00004628,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.179655
33330,validation_extract,ML00004628_frag_1,ML00004628,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.180031
33331,validation_extract,ML00004628_frag_2,ML00004628,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.180410
33332,validation_extract,ML00004483_frag_0,ML00004483,,3,[3*]CCCO,*CCCO,True,1,True,SINGLE,2026-03-19 06:58:47.237228
33333,validation_extract,ML00004483_frag_1,ML00004483,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.237542
33334,validation_extract,ML00004483_frag_2,ML00004483,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.237876
33335,validation_extract,ML00004483_frag_3,ML00004483,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.238213
33336,validation_extract,ML00005447_frag_0,ML00005447,,3,[3*]CCCO,*CCCO,True,1,True,SINGLE,2026-03-19 06:58:47.271535
33337,validation_extract,ML00005447_frag_1,ML00005447,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.271888
33338,validation_extract,ML00005447_frag_2,ML00005447,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.272239
33339,validation_extract,ML00005447_frag_3,ML00005447,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.272598
33340,validation_extract,ML00001888_frag_0,ML00001888,CHEMBL364849,4,[4*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:47.304884
33341,validation_extract,ML00010341_frag_0,ML00010341,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.359516
33342,validation_extract,ML00010341_frag_1,ML00010341,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.359716
33343,validation_extract,ML00010341_frag_2,ML00010341,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:47.359919
33344,validation_extract,ML00010341_frag_3,ML00010341,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.360099
33345,validation_extract,ML00010341_frag_4,ML00010341,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:47.360309
33346,validation_extract,ML00010341_frag_5,ML00010341,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.360512
33347,validation_extract,ML00008753_frag_0,ML00008753,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:47.432293
33348,validation_extract,ML00008753_frag_1,ML00008753,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:47.432482
33349,validation_extract,ML00004629_frag_0,ML00004629,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.510932
33350,validation_extract,ML00004629_frag_1,ML00004629,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.511324
33351,validation_extract,ML00004629_frag_2,ML00004629,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.511718
33352,validation_extract,ML00004672_frag_0,ML00004672,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.568610
33353,validation_extract,ML00004672_frag_1,ML00004672,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.568997
33354,validation_extract,ML00004672_frag_2,ML00004672,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.569456
33355,validation_extract,ML00004481_frag_0,ML00004481,,3,[3*]CCCO,*CCCO,True,1,True,SINGLE,2026-03-19 06:58:47.604283
33356,validation_extract,ML00004481_frag_1,ML00004481,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.604615
33357,validation_extract,ML00004481_frag_2,ML00004481,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.605002
33358,validation_extract,ML00004481_frag_3,ML00004481,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.605465
33359,validation_extract,ML00002300_frag_0,ML00002300,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.686048
33360,validation_extract,ML00002300_frag_1,ML00002300,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.686292
33361,validation_extract,ML00002300_frag_2,ML00002300,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.686514
33362,validation_extract,ML00002300_frag_3,ML00002300,,12,[12*]C=O,*C=O,True,1,True,SINGLE,2026-03-19 06:58:47.686742
33363,validation_extract,ML00002300_frag_4,ML00002300,,14,[14*]O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,*O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:47.687326
33364,validation_extract,ML00002300_frag_5,ML00002300,,15,[15*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:47.687562
33365,validation_extract,ML00002300_frag_6,ML00002300,,16,[16*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:47.687809
33366,validation_extract,ML00004542_frag_0,ML00004542,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.753257
33367,validation_extract,ML00004542_frag_1,ML00004542,,12,[12*]Cc1ccc(N)nc1,*Cc1ccc(N)nc1,True,1,True,SINGLE,2026-03-19 06:58:47.753625
33368,validation_extract,ML00004542_frag_2,ML00004542,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.753991
33369,validation_extract,ML00007391_frag_0,ML00007391,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.820096
33370,validation_extract,ML00007391_frag_1,ML00007391,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:47.820287
33371,validation_extract,ML00007391_frag_2,ML00007391,,7,[7*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:47.820492
33372,validation_extract,ML00007391_frag_3,ML00007391,,10,[10*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.820672
33373,validation_extract,ML00007391_frag_4,ML00007391,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:47.820901
33374,validation_extract,ML00007391_frag_5,ML00007391,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.821103
33375,validation_extract,ML00005685_frag_0,ML00005685,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.861056
33376,validation_extract,ML00005685_frag_1,ML00005685,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.861412
33377,validation_extract,ML00005922_frag_0,ML00005922,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:47.942858
33378,validation_extract,ML00005922_frag_1,ML00005922,,16,[16*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:47.943173
33379,validation_extract,ML00000615_frag_0,ML00000615,CHEMBL578929,3,[3*]C1CCCC1C(=O)O,*C1CCCC1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:48.061892
33380,validation_extract,ML00000615_frag_1,ML00000615,CHEMBL578929,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:48.062128
33381,validation_extract,ML00000615_frag_2,ML00000615,CHEMBL578929,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.062326
33382,validation_extract,ML00000615_frag_3,ML00000615,CHEMBL578929,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.062511
33383,validation_extract,ML00000615_frag_4,ML00000615,CHEMBL578929,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.062685
33384,validation_extract,ML00000615_frag_5,ML00000615,CHEMBL578929,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.062857
33385,validation_extract,ML00000615_frag_6,ML00000615,CHEMBL578929,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.063027
33386,validation_extract,ML00000615_frag_7,ML00000615,CHEMBL578929,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.063193
33387,validation_extract,ML00004093_frag_0,ML00004093,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCc1cn(-c2cnc3ccccc3c2)nn1,*[C@@H]1CCC[C@H]1C(=O)OCc1cn(-c2cnc3ccccc3c2)nn1,True,1,True,SINGLE,2026-03-19 06:58:48.120051
33388,validation_extract,ML00004093_frag_1,ML00004093,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:48.120353
33389,validation_extract,ML00004093_frag_2,ML00004093,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.120591
33390,validation_extract,ML00004093_frag_3,ML00004093,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.120813
33391,validation_extract,ML00004093_frag_4,ML00004093,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.121029
33392,validation_extract,ML00004093_frag_5,ML00004093,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.121241
33393,validation_extract,ML00004093_frag_6,ML00004093,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.121445
33394,validation_extract,ML00004093_frag_7,ML00004093,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.121649
33395,validation_extract,ML00008702_frag_0,ML00008702,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.205326
33396,validation_extract,ML00008702_frag_1,ML00008702,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.205563
33397,validation_extract,ML00008702_frag_2,ML00008702,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.205741
33398,validation_extract,ML00008702_frag_3,ML00008702,,16,[16*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.205900
33399,validation_extract,ML00008690_frag_0,ML00008690,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.246415
33400,validation_extract,ML00008690_frag_1,ML00008690,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.246654
33401,validation_extract,ML00008690_frag_2,ML00008690,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.246833
33402,validation_extract,ML00008690_frag_3,ML00008690,,16,[16*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.246992
33403,validation_extract,ML00001030_frag_0,ML00001030,CHEMBL221540,3,[3*][C@H](C)[C@H](C)C(=O)O,*[C@H](C)[C@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:48.285723
33404,validation_extract,ML00001030_frag_1,ML00001030,CHEMBL221540,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:48.285996
33405,validation_extract,ML00001030_frag_2,ML00001030,CHEMBL221540,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.286192
33406,validation_extract,ML00001030_frag_3,ML00001030,CHEMBL221540,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.286374
33407,validation_extract,ML00001030_frag_4,ML00001030,CHEMBL221540,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.286569
33408,validation_extract,ML00001030_frag_5,ML00001030,CHEMBL221540,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.286745
33409,validation_extract,ML00001030_frag_6,ML00001030,CHEMBL221540,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.287208
33410,validation_extract,ML00001030_frag_7,ML00001030,CHEMBL221540,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.287488
33411,validation_extract,ML00010330_frag_0,ML00010330,,3,[3*][C@@H]1CCC[C@H]1C(N)=O,*[C@@H]1CCC[C@H]1C(N)=O,True,1,True,SINGLE,2026-03-19 06:58:48.342587
33412,validation_extract,ML00010330_frag_1,ML00010330,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:48.342827
33413,validation_extract,ML00010330_frag_2,ML00010330,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.343054
33414,validation_extract,ML00010330_frag_3,ML00010330,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.343300
33415,validation_extract,ML00010330_frag_4,ML00010330,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.343496
33416,validation_extract,ML00010330_frag_5,ML00010330,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.343670
33417,validation_extract,ML00010330_frag_6,ML00010330,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.343839
33418,validation_extract,ML00010330_frag_7,ML00010330,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.344009
33419,validation_extract,ML00000613_frag_0,ML00000613,CHEMBL3355648,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:48.571407
33420,validation_extract,ML00000613_frag_1,ML00000613,CHEMBL3355648,8,[8*]CN,*CN,True,1,True,SINGLE,2026-03-19 06:58:48.571650
33421,validation_extract,ML00000613_frag_2,ML00000613,CHEMBL3355648,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.572022
33422,validation_extract,ML00000613_frag_3,ML00000613,CHEMBL3355648,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.572342
33423,validation_extract,ML00000613_frag_4,ML00000613,CHEMBL3355648,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.572551
33424,validation_extract,ML00000613_frag_5,ML00000613,CHEMBL3355648,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.572752
33425,validation_extract,ML00000613_frag_6,ML00000613,CHEMBL3355648,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.572935
33426,validation_extract,ML00000613_frag_7,ML00000613,CHEMBL3355648,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.573161
33427,validation_extract,ML00003413_frag_0,ML00003413,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:48.653273
33428,validation_extract,ML00003413_frag_1,ML00003413,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:48.653534
33429,validation_extract,ML00003413_frag_2,ML00003413,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.653756
33430,validation_extract,ML00003413_frag_3,ML00003413,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.653964
33431,validation_extract,ML00003413_frag_4,ML00003413,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.654162
33432,validation_extract,ML00003413_frag_5,ML00003413,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:48.654375
33433,validation_extract,ML00003413_frag_6,ML00003413,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.654572
33434,validation_extract,ML00003413_frag_7,ML00003413,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.654767
33435,validation_extract,ML00003413_frag_8,ML00003413,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.654960
33436,validation_extract,ML00003413_frag_9,ML00003413,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:48.655169
33437,validation_extract,ML00002479_frag_0,ML00002479,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCc1cn(C23CC4CC(CC(C4)C2)C3)nn1,*[C@@H]1CCC[C@H]1C(=O)OCc1cn(C23CC4CC(CC(C4)C2)C3)nn1,True,1,True,SINGLE,2026-03-19 06:58:48.894354
33438,validation_extract,ML00002479_frag_1,ML00002479,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:48.894655
33439,validation_extract,ML00002479_frag_2,ML00002479,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.894880
33440,validation_extract,ML00002479_frag_3,ML00002479,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.895226
33441,validation_extract,ML00002479_frag_4,ML00002479,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.895539
33442,validation_extract,ML00002479_frag_5,ML00002479,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.895782
33443,validation_extract,ML00002479_frag_6,ML00002479,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.896025
33444,validation_extract,ML00002479_frag_7,ML00002479,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.896327
33445,validation_extract,ML00006407_frag_0,ML00006407,,3,[3*]C(C)C(O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](OC(N)=O)[C@H](C)O2)[C@H](C)[C@@H](C=CC)O1,*C(C)C(O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](OC(N)=O)[C@H](C)O2)[C@H](C)[C@@H](C=CC)O1,True,1,True,SINGLE,2026-03-19 06:58:48.956588
33446,validation_extract,ML00006407_frag_1,ML00006407,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:48.956942
33447,validation_extract,ML00006407_frag_2,ML00006407,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.957517
33448,validation_extract,ML00006407_frag_3,ML00006407,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.957771
33449,validation_extract,ML00006407_frag_4,ML00006407,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.958038
33450,validation_extract,ML00006407_frag_5,ML00006407,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:48.958535
33451,validation_extract,ML00006407_frag_6,ML00006407,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:48.958799
33452,validation_extract,ML00006407_frag_7,ML00006407,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.959038
33453,validation_extract,ML00006407_frag_8,ML00006407,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:48.959396
33454,validation_extract,ML00006407_frag_9,ML00006407,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:48.959640
33455,validation_extract,ML00009264_frag_0,ML00009264,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:49.068663
33456,validation_extract,ML00009264_frag_1,ML00009264,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.068910
33457,validation_extract,ML00009264_frag_2,ML00009264,,11,[11*]OO,*OO,True,1,True,SINGLE,2026-03-19 06:58:49.069129
33458,validation_extract,ML00009264_frag_3,ML00009264,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:58:49.069332
33459,validation_extract,ML00009264_frag_4,ML00009264,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.069540
33460,validation_extract,ML00009264_frag_5,ML00009264,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:49.069911
33461,validation_extract,ML00010695_frag_0,ML00010695,,3,[3*]C=C(C)/C=C\CCCCC,*C=C(C)/C=C\CCCCC,True,1,True,SINGLE,2026-03-19 06:58:49.253095
33462,validation_extract,ML00010695_frag_1,ML00010695,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.253296
33463,validation_extract,ML00010695_frag_2,ML00010695,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.253493
33464,validation_extract,ML00010695_frag_3,ML00010695,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:49.253712
33465,validation_extract,ML00010695_frag_4,ML00010695,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.253887
33466,validation_extract,ML00010695_frag_5,ML00010695,,17,[17*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:49.254095
33467,validation_extract,ML00010695_frag_6,ML00010695,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.254280
33468,validation_extract,ML00010334_frag_0,ML00010334,,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:49.332744
33469,validation_extract,ML00010334_frag_1,ML00010334,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:49.332979
33470,validation_extract,ML00010334_frag_2,ML00010334,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.333189
33471,validation_extract,ML00010334_frag_3,ML00010334,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.333380
33472,validation_extract,ML00010334_frag_4,ML00010334,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.333551
33473,validation_extract,ML00010334_frag_5,ML00010334,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.333722
33474,validation_extract,ML00010334_frag_6,ML00010334,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.333889
33475,validation_extract,ML00010334_frag_7,ML00010334,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.334056
33476,validation_extract,ML00003414_frag_0,ML00003414,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:49.402828
33477,validation_extract,ML00003414_frag_1,ML00003414,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.403066
33478,validation_extract,ML00003414_frag_2,ML00003414,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.403280
33479,validation_extract,ML00003414_frag_3,ML00003414,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.403486
33480,validation_extract,ML00003414_frag_4,ML00003414,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.403682
33481,validation_extract,ML00003414_frag_5,ML00003414,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:49.403890
33482,validation_extract,ML00003414_frag_6,ML00003414,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.404082
33483,validation_extract,ML00003414_frag_7,ML00003414,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.404274
33484,validation_extract,ML00003414_frag_8,ML00003414,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.404461
33485,validation_extract,ML00003414_frag_9,ML00003414,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.404661
33486,validation_extract,ML00010694_frag_0,ML00010694,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:49.471712
33487,validation_extract,ML00010694_frag_1,ML00010694,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.471912
33488,validation_extract,ML00010694_frag_2,ML00010694,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.472100
33489,validation_extract,ML00010694_frag_3,ML00010694,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:49.472309
33490,validation_extract,ML00010694_frag_4,ML00010694,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.472482
33491,validation_extract,ML00010694_frag_5,ML00010694,,17,[17*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:49.472682
33492,validation_extract,ML00010694_frag_6,ML00010694,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.472849
33493,validation_extract,ML00009274_frag_0,ML00009274,,3,[3*]C=C(C)C/C=C\C,*C=C(C)C/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:49.528110
33494,validation_extract,ML00009274_frag_1,ML00009274,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.528323
33495,validation_extract,ML00009274_frag_2,ML00009274,,11,[11*]OO,*OO,True,1,True,SINGLE,2026-03-19 06:58:49.528525
33496,validation_extract,ML00009274_frag_3,ML00009274,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:58:49.528713
33497,validation_extract,ML00009274_frag_4,ML00009274,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.528905
33498,validation_extract,ML00009274_frag_5,ML00009274,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:49.529254
33499,validation_extract,ML00008703_frag_0,ML00008703,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.576395
33500,validation_extract,ML00008703_frag_1,ML00008703,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.576565
33501,validation_extract,ML00008703_frag_2,ML00008703,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.576713
33502,validation_extract,ML00008703_frag_3,ML00008703,,16,[16*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.576855
33503,validation_extract,ML00010786_frag_0,ML00010786,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:49.628250
33504,validation_extract,ML00010786_frag_1,ML00010786,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.628424
33505,validation_extract,ML00010786_frag_2,ML00010786,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.628599
33506,validation_extract,ML00010786_frag_3,ML00010786,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.628765
33507,validation_extract,ML00010786_frag_4,ML00010786,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.628919
33508,validation_extract,ML00010786_frag_5,ML00010786,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.629082
33509,validation_extract,ML00010786_frag_6,ML00010786,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.629243
33510,validation_extract,ML00003415_frag_0,ML00003415,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:49.670523
33511,validation_extract,ML00003415_frag_1,ML00003415,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.670755
33512,validation_extract,ML00003415_frag_2,ML00003415,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.670962
33513,validation_extract,ML00003415_frag_3,ML00003415,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.671158
33514,validation_extract,ML00003415_frag_4,ML00003415,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.671346
33515,validation_extract,ML00003415_frag_5,ML00003415,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:49.671545
33516,validation_extract,ML00003415_frag_6,ML00003415,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.671732
33517,validation_extract,ML00003415_frag_7,ML00003415,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.671915
33518,validation_extract,ML00003415_frag_8,ML00003415,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.672098
33519,validation_extract,ML00003415_frag_9,ML00003415,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.672293
33520,validation_extract,ML00001035_frag_0,ML00001035,CHEMBL221697,3,[3*][C@@H]1CC[C@H]1C(=O)O,*[C@@H]1CC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:49.763425
33521,validation_extract,ML00001035_frag_1,ML00001035,CHEMBL221697,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:49.763698
33522,validation_extract,ML00001035_frag_2,ML00001035,CHEMBL221697,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.763897
33523,validation_extract,ML00001035_frag_3,ML00001035,CHEMBL221697,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.764070
33524,validation_extract,ML00001035_frag_4,ML00001035,CHEMBL221697,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.764242
33525,validation_extract,ML00001035_frag_5,ML00001035,CHEMBL221697,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.764431
33526,validation_extract,ML00001035_frag_6,ML00001035,CHEMBL221697,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.764604
33527,validation_extract,ML00001035_frag_7,ML00001035,CHEMBL221697,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.764760
33528,validation_extract,ML00005608_frag_0,ML00005608,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:49.811410
33529,validation_extract,ML00005608_frag_1,ML00005608,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.811677
33530,validation_extract,ML00005608_frag_2,ML00005608,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.811910
33531,validation_extract,ML00005608_frag_3,ML00005608,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.812134
33532,validation_extract,ML00005608_frag_4,ML00005608,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.812349
33533,validation_extract,ML00005608_frag_5,ML00005608,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.812560
33534,validation_extract,ML00005608_frag_6,ML00005608,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.812771
33535,validation_extract,ML00005608_frag_7,ML00005608,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.812968
33536,validation_extract,ML00005608_frag_8,ML00005608,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.813177
33537,validation_extract,ML00005608_frag_9,ML00005608,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.813416
33538,validation_extract,ML00010272_frag_0,ML00010272,,3,[3*][C@@H](C)CO,*[C@@H](C)CO,True,1,True,SINGLE,2026-03-19 06:58:49.875824
33539,validation_extract,ML00010272_frag_1,ML00010272,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.876033
33540,validation_extract,ML00010272_frag_2,ML00010272,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.876224
33541,validation_extract,ML00010272_frag_3,ML00010272,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.876403
33542,validation_extract,ML00010272_frag_4,ML00010272,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.876574
33543,validation_extract,ML00010272_frag_5,ML00010272,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:49.876754
33544,validation_extract,ML00010272_frag_6,ML00010272,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:49.876923
33545,validation_extract,ML00010272_frag_7,ML00010272,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.877086
33546,validation_extract,ML00010272_frag_8,ML00010272,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:49.877248
33547,validation_extract,ML00010272_frag_9,ML00010272,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:49.877423
33548,validation_extract,ML00010707_frag_0,ML00010707,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:50.003057
33549,validation_extract,ML00010707_frag_1,ML00010707,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.003276
33550,validation_extract,ML00010707_frag_2,ML00010707,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.003485
33551,validation_extract,ML00010707_frag_3,ML00010707,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:50.003714
33552,validation_extract,ML00010707_frag_4,ML00010707,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.003902
33553,validation_extract,ML00010707_frag_5,ML00010707,,17,[17*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:50.004118
33554,validation_extract,ML00010707_frag_6,ML00010707,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.004443
33555,validation_extract,ML00006027_frag_0,ML00006027,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@H](OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@H](OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:50.054562
33556,validation_extract,ML00006027_frag_1,ML00006027,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.054846
33557,validation_extract,ML00006027_frag_2,ML00006027,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.055092
33558,validation_extract,ML00006027_frag_3,ML00006027,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.055322
33559,validation_extract,ML00006027_frag_4,ML00006027,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.055548
33560,validation_extract,ML00006027_frag_5,ML00006027,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:50.055784
33561,validation_extract,ML00006027_frag_6,ML00006027,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.056004
33562,validation_extract,ML00006027_frag_7,ML00006027,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.056223
33563,validation_extract,ML00006027_frag_8,ML00006027,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.056443
33564,validation_extract,ML00006027_frag_9,ML00006027,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.056805
33565,validation_extract,ML00007677_frag_0,ML00007677,,3,[3*][C@H](C)CC(=O)O,*[C@H](C)CC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:50.159517
33566,validation_extract,ML00007677_frag_1,ML00007677,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:50.159722
33567,validation_extract,ML00007677_frag_2,ML00007677,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.159900
33568,validation_extract,ML00007677_frag_3,ML00007677,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.160066
33569,validation_extract,ML00007677_frag_4,ML00007677,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.160230
33570,validation_extract,ML00007677_frag_5,ML00007677,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.160397
33571,validation_extract,ML00007677_frag_6,ML00007677,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.160559
33572,validation_extract,ML00007677_frag_7,ML00007677,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.160716
33573,validation_extract,ML00005598_frag_0,ML00005598,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@H](OC2CC(O)C(O)C(C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@H](OC2CC(O)C(O)C(C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:50.229949
33574,validation_extract,ML00005598_frag_1,ML00005598,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.230210
33575,validation_extract,ML00005598_frag_2,ML00005598,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.230439
33576,validation_extract,ML00005598_frag_3,ML00005598,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.230654
33577,validation_extract,ML00005598_frag_4,ML00005598,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.230867
33578,validation_extract,ML00005598_frag_5,ML00005598,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:50.231089
33579,validation_extract,ML00005598_frag_6,ML00005598,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.231297
33580,validation_extract,ML00005598_frag_7,ML00005598,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.231502
33581,validation_extract,ML00005598_frag_8,ML00005598,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.231706
33582,validation_extract,ML00005598_frag_9,ML00005598,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.231923
33583,validation_extract,ML00009224_frag_0,ML00009224,,3,[3*][C@@H](C)CC[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](C)OC,*[C@@H](C)CC[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](C)OC,True,1,True,SINGLE,2026-03-19 06:58:50.325254
33584,validation_extract,ML00009224_frag_1,ML00009224,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.325465
33585,validation_extract,ML00009224_frag_2,ML00009224,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.325664
33586,validation_extract,ML00009224_frag_3,ML00009224,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.325842
33587,validation_extract,ML00009224_frag_4,ML00009224,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.326021
33588,validation_extract,ML00009224_frag_5,ML00009224,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.326195
33589,validation_extract,ML00011014_frag_0,ML00011014,,3,[3*][C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O,*[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:50.372993
33590,validation_extract,ML00011014_frag_1,ML00011014,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:50.373218
33591,validation_extract,ML00011014_frag_2,ML00011014,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.373409
33592,validation_extract,ML00011014_frag_3,ML00011014,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.373590
33593,validation_extract,ML00011014_frag_4,ML00011014,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.373761
33594,validation_extract,ML00011014_frag_5,ML00011014,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.373933
33595,validation_extract,ML00011014_frag_6,ML00011014,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.374104
33596,validation_extract,ML00011014_frag_7,ML00011014,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.374278
33597,validation_extract,ML00010337_frag_0,ML00010337,,3,[3*]C1CCCC1C(=O)O,*C1CCCC1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:50.435426
33598,validation_extract,ML00010337_frag_1,ML00010337,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:50.435630
33599,validation_extract,ML00010337_frag_2,ML00010337,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.435805
33600,validation_extract,ML00010337_frag_3,ML00010337,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.435973
33601,validation_extract,ML00010337_frag_4,ML00010337,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.436137
33602,validation_extract,ML00010337_frag_5,ML00010337,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.436297
33603,validation_extract,ML00010337_frag_6,ML00010337,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.436457
33604,validation_extract,ML00010337_frag_7,ML00010337,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.436616
33605,validation_extract,ML00010616_frag_0,ML00010616,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:50.487046
33606,validation_extract,ML00010616_frag_1,ML00010616,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.487237
33607,validation_extract,ML00010616_frag_2,ML00010616,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.487413
33608,validation_extract,ML00010616_frag_3,ML00010616,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:50.487615
33609,validation_extract,ML00010616_frag_4,ML00010616,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.487781
33610,validation_extract,ML00010616_frag_5,ML00010616,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.487942
33611,validation_extract,ML00010616_frag_6,ML00010616,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.488102
33612,validation_extract,ML00010559_frag_0,ML00010559,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:50.527964
33613,validation_extract,ML00010559_frag_1,ML00010559,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.528150
33614,validation_extract,ML00010559_frag_2,ML00010559,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.528324
33615,validation_extract,ML00010559_frag_3,ML00010559,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:50.528528
33616,validation_extract,ML00010559_frag_4,ML00010559,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.528698
33617,validation_extract,ML00010559_frag_5,ML00010559,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.528863
33618,validation_extract,ML00010559_frag_6,ML00010559,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.529022
33619,validation_extract,ML00007182_frag_0,ML00007182,,3,[3*][C@@H]1CC[C@H]1C(=O)O,*[C@@H]1CC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:50.594594
33620,validation_extract,ML00007182_frag_1,ML00007182,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:50.594797
33621,validation_extract,ML00007182_frag_2,ML00007182,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.594971
33622,validation_extract,ML00007182_frag_3,ML00007182,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.595135
33623,validation_extract,ML00007182_frag_4,ML00007182,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.595297
33624,validation_extract,ML00007182_frag_5,ML00007182,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.595457
33625,validation_extract,ML00007182_frag_6,ML00007182,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.595616
33626,validation_extract,ML00007182_frag_7,ML00007182,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.595774
33627,validation_extract,ML00005788_frag_0,ML00005788,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:50.648492
33628,validation_extract,ML00005788_frag_1,ML00005788,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.648788
33629,validation_extract,ML00005788_frag_2,ML00005788,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.649197
33630,validation_extract,ML00005788_frag_3,ML00005788,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.649497
33631,validation_extract,ML00005788_frag_4,ML00005788,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.649723
33632,validation_extract,ML00005788_frag_5,ML00005788,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:50.649959
33633,validation_extract,ML00005788_frag_6,ML00005788,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.650262
33634,validation_extract,ML00005788_frag_7,ML00005788,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.650479
33635,validation_extract,ML00005788_frag_8,ML00005788,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.650686
33636,validation_extract,ML00005788_frag_9,ML00005788,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.650904
33637,validation_extract,ML00008894_frag_0,ML00008894,,3,[3*][C@H](C)CCCCCCCCCC(=O)O,*[C@H](C)CCCCCCCCCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:50.734552
33638,validation_extract,ML00008894_frag_1,ML00008894,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.734765
33639,validation_extract,ML00008894_frag_2,ML00008894,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.734948
33640,validation_extract,ML00008894_frag_3,ML00008894,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.735122
33641,validation_extract,ML00008894_frag_4,ML00008894,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.735292
33642,validation_extract,ML00008894_frag_5,ML00008894,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.735470
33643,validation_extract,ML00008894_frag_6,ML00008894,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.735634
33644,validation_extract,ML00008894_frag_7,ML00008894,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.735797
33645,validation_extract,ML00008894_frag_8,ML00008894,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.735963
33646,validation_extract,ML00005759_frag_0,ML00005759,,3,[3*]C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C(C)C(/C=C/C)O1,*C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C(C)C(/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:50.820373
33647,validation_extract,ML00005759_frag_1,ML00005759,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.820657
33648,validation_extract,ML00005759_frag_2,ML00005759,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.820893
33649,validation_extract,ML00005759_frag_3,ML00005759,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.821238
33650,validation_extract,ML00005759_frag_4,ML00005759,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.821517
33651,validation_extract,ML00005759_frag_5,ML00005759,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.821749
33652,validation_extract,ML00005759_frag_6,ML00005759,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.821972
33653,validation_extract,ML00005759_frag_7,ML00005759,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.822312
33654,validation_extract,ML00005759_frag_8,ML00005759,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.822601
33655,validation_extract,ML00003734_frag_0,ML00003734,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@@H](C)[C@@H](O)/C=C/C,*[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@@H](C)[C@@H](O)/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:50.898975
33656,validation_extract,ML00003734_frag_1,ML00003734,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.899324
33657,validation_extract,ML00003734_frag_2,ML00003734,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.899525
33658,validation_extract,ML00003734_frag_3,ML00003734,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.899712
33659,validation_extract,ML00003734_frag_4,ML00003734,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.899917
33660,validation_extract,ML00003734_frag_5,ML00003734,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.900102
33661,validation_extract,ML00003734_frag_6,ML00003734,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.900432
33662,validation_extract,ML00003734_frag_7,ML00003734,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.900662
33663,validation_extract,ML00003734_frag_8,ML00003734,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.900875
33664,validation_extract,ML00003734_frag_9,ML00003734,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.901089
33665,validation_extract,ML00007384_frag_0,ML00007384,,3,[3*]C=C(C)C/C=C\C,*C=C(C)C/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:50.996469
33666,validation_extract,ML00007384_frag_1,ML00007384,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.996685
33667,validation_extract,ML00007384_frag_2,ML00007384,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:50.996865
33668,validation_extract,ML00007384_frag_3,ML00007384,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:50.997056
33669,validation_extract,ML00007384_frag_4,ML00007384,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.997297
33670,validation_extract,ML00007384_frag_5,ML00007384,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:50.997524
33671,validation_extract,ML00006835_frag_0,ML00006835,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.114969
33672,validation_extract,ML00006835_frag_1,ML00006835,,14,[14*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:51.115202
33673,validation_extract,ML00006835_frag_2,ML00006835,,15,[15*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:51.115406
33674,validation_extract,ML00006835_frag_3,ML00006835,,16,[16*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:51.115588
33675,validation_extract,ML00006028_frag_0,ML00006028,,3,[3*]C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C(C)C(/C=C/C)O1,*C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C(C)C(/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:51.191004
33676,validation_extract,ML00006028_frag_1,ML00006028,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.191457
33677,validation_extract,ML00006028_frag_2,ML00006028,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.191709
33678,validation_extract,ML00006028_frag_3,ML00006028,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.191953
33679,validation_extract,ML00006028_frag_4,ML00006028,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.192273
33680,validation_extract,ML00006028_frag_5,ML00006028,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:51.192534
33681,validation_extract,ML00006028_frag_6,ML00006028,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.192768
33682,validation_extract,ML00006028_frag_7,ML00006028,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.192999
33683,validation_extract,ML00006028_frag_8,ML00006028,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.193578
33684,validation_extract,ML00006028_frag_9,ML00006028,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.193849
33685,validation_extract,ML00005802_frag_0,ML00005802,,3,[3*]C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C(C)C(C)O1,*C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C(C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:58:51.264482
33686,validation_extract,ML00005802_frag_1,ML00005802,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.264800
33687,validation_extract,ML00005802_frag_2,ML00005802,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.265106
33688,validation_extract,ML00005802_frag_3,ML00005802,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.265584
33689,validation_extract,ML00005802_frag_4,ML00005802,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.265819
33690,validation_extract,ML00005802_frag_5,ML00005802,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:51.266055
33691,validation_extract,ML00005802_frag_6,ML00005802,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.266397
33692,validation_extract,ML00005802_frag_7,ML00005802,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.266644
33693,validation_extract,ML00005802_frag_8,ML00005802,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.266869
33694,validation_extract,ML00005802_frag_9,ML00005802,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.267121
33695,validation_extract,ML00007676_frag_0,ML00007676,,3,[3*]C[C@@H](SC)C(=O)O,*C[C@@H](SC)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:51.335934
33696,validation_extract,ML00007676_frag_1,ML00007676,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:51.336149
33697,validation_extract,ML00007676_frag_2,ML00007676,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.336327
33698,validation_extract,ML00007676_frag_3,ML00007676,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.336503
33699,validation_extract,ML00007676_frag_4,ML00007676,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.336669
33700,validation_extract,ML00007676_frag_5,ML00007676,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.336831
33701,validation_extract,ML00007676_frag_6,ML00007676,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.336991
33702,validation_extract,ML00007676_frag_7,ML00007676,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.337149
33703,validation_extract,ML00005609_frag_0,ML00005609,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)C(/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)C(/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:51.429263
33704,validation_extract,ML00005609_frag_1,ML00005609,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.429527
33705,validation_extract,ML00005609_frag_2,ML00005609,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.429760
33706,validation_extract,ML00005609_frag_3,ML00005609,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.429976
33707,validation_extract,ML00005609_frag_4,ML00005609,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.430189
33708,validation_extract,ML00005609_frag_5,ML00005609,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.430393
33709,validation_extract,ML00005609_frag_6,ML00005609,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.430593
33710,validation_extract,ML00005609_frag_7,ML00005609,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.430795
33711,validation_extract,ML00005609_frag_8,ML00005609,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.430998
33712,validation_extract,ML00005609_frag_9,ML00005609,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.431223
33713,validation_extract,ML00009938_frag_0,ML00009938,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:51.613555
33714,validation_extract,ML00009938_frag_1,ML00009938,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.613772
33715,validation_extract,ML00009938_frag_2,ML00009938,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.613982
33716,validation_extract,ML00009938_frag_3,ML00009938,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.614219
33717,validation_extract,ML00009938_frag_4,ML00009938,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.614428
33718,validation_extract,ML00009938_frag_5,ML00009938,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.614650
33719,validation_extract,ML00009938_frag_6,ML00009938,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:51.614828
33720,validation_extract,ML00009938_frag_7,ML00009938,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.615002
33721,validation_extract,ML00009938_frag_8,ML00009938,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.615175
33722,validation_extract,ML00010232_frag_0,ML00010232,,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:51.721595
33723,validation_extract,ML00010232_frag_1,ML00010232,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:51.721818
33724,validation_extract,ML00010232_frag_2,ML00010232,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.722007
33725,validation_extract,ML00010232_frag_3,ML00010232,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.722179
33726,validation_extract,ML00010232_frag_4,ML00010232,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.722354
33727,validation_extract,ML00010232_frag_5,ML00010232,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.722534
33728,validation_extract,ML00010232_frag_6,ML00010232,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.722722
33729,validation_extract,ML00010232_frag_7,ML00010232,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.722895
33730,validation_extract,ML00010340_frag_0,ML00010340,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:51.809734
33731,validation_extract,ML00010340_frag_1,ML00010340,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.809933
33732,validation_extract,ML00010340_frag_2,ML00010340,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.810139
33733,validation_extract,ML00010340_frag_3,ML00010340,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.810398
33734,validation_extract,ML00010340_frag_4,ML00010340,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:51.810569
33735,validation_extract,ML00010340_frag_5,ML00010340,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.810737
33736,validation_extract,ML00010340_frag_6,ML00010340,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.810903
33737,validation_extract,ML00010340_frag_7,ML00010340,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.811086
33738,validation_extract,ML00006120_frag_0,ML00006120,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](/C=C\C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](/C=C\C)O1,True,1,True,SINGLE,2026-03-19 06:58:51.887581
33739,validation_extract,ML00006120_frag_1,ML00006120,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.887859
33740,validation_extract,ML00006120_frag_2,ML00006120,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.888141
33741,validation_extract,ML00006120_frag_3,ML00006120,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.888467
33742,validation_extract,ML00006120_frag_4,ML00006120,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.888687
33743,validation_extract,ML00006120_frag_5,ML00006120,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:51.888921
33744,validation_extract,ML00006120_frag_6,ML00006120,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.889150
33745,validation_extract,ML00006120_frag_7,ML00006120,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.889521
33746,validation_extract,ML00006120_frag_8,ML00006120,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.889779
33747,validation_extract,ML00006120_frag_9,ML00006120,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:51.890028
33748,validation_extract,ML00010693_frag_0,ML00010693,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:51.958967
33749,validation_extract,ML00010693_frag_1,ML00010693,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.959266
33750,validation_extract,ML00010693_frag_2,ML00010693,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:51.959530
33751,validation_extract,ML00010693_frag_3,ML00010693,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:51.959765
33752,validation_extract,ML00010693_frag_4,ML00010693,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.959959
33753,validation_extract,ML00010693_frag_5,ML00010693,,17,[17*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:51.960326
33754,validation_extract,ML00010693_frag_6,ML00010693,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:51.960551
33755,validation_extract,ML00001020_frag_0,ML00001020,CHEMBL1473901,3,[3*][C@H]1CCC[C@H]1C(=O)O,*[C@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:52.033970
33756,validation_extract,ML00001020_frag_1,ML00001020,CHEMBL1473901,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:52.034333
33757,validation_extract,ML00001020_frag_2,ML00001020,CHEMBL1473901,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.034546
33758,validation_extract,ML00001020_frag_3,ML00001020,CHEMBL1473901,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.034710
33759,validation_extract,ML00001020_frag_4,ML00001020,CHEMBL1473901,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.034881
33760,validation_extract,ML00001020_frag_5,ML00001020,CHEMBL1473901,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.035062
33761,validation_extract,ML00001020_frag_6,ML00001020,CHEMBL1473901,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.035359
33762,validation_extract,ML00001020_frag_7,ML00001020,CHEMBL1473901,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.035556
33763,validation_extract,ML00010901_frag_0,ML00010901,,4,[4*][C@@H](O)[C@H]1O[C@@H]1[C@H](C)/C=C\C,*[C@@H](O)[C@H]1O[C@@H]1[C@H](C)/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:52.123366
33764,validation_extract,ML00010901_frag_1,ML00010901,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.123623
33765,validation_extract,ML00010901_frag_2,ML00010901,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:52.123876
33766,validation_extract,ML00010901_frag_3,ML00010901,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.124184
33767,validation_extract,ML00010901_frag_4,ML00010901,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.124630
33768,validation_extract,ML00010901_frag_5,ML00010901,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.124876
33769,validation_extract,ML00010901_frag_6,ML00010901,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.125072
33770,validation_extract,ML00010901_frag_7,ML00010901,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.125381
33771,validation_extract,ML00010901_frag_8,ML00010901,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.125570
33772,validation_extract,ML00010901_frag_9,ML00010901,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.125749
33773,validation_extract,ML00010901_frag_10,ML00010901,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:52.125924
33774,validation_extract,ML00010901_frag_11,ML00010901,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.126104
33775,validation_extract,ML00010901_frag_12,ML00010901,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.126391
33776,validation_extract,ML00010901_frag_13,ML00010901,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.126600
33777,validation_extract,ML00007181_frag_0,ML00007181,,3,[3*][C@H]1C[C@@]1(C)C(=O)O,*[C@H]1C[C@@]1(C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:52.420708
33778,validation_extract,ML00007181_frag_1,ML00007181,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:52.420930
33779,validation_extract,ML00007181_frag_2,ML00007181,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.421128
33780,validation_extract,ML00007181_frag_3,ML00007181,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.421405
33781,validation_extract,ML00007181_frag_4,ML00007181,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.421582
33782,validation_extract,ML00007181_frag_5,ML00007181,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.421758
33783,validation_extract,ML00007181_frag_6,ML00007181,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.421931
33784,validation_extract,ML00007181_frag_7,ML00007181,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.422281
33785,validation_extract,ML00009290_frag_0,ML00009290,,3,[3*]C=C(C)C/C=C\C,*C=C(C)C/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:52.483984
33786,validation_extract,ML00009290_frag_1,ML00009290,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.484523
33787,validation_extract,ML00009290_frag_2,ML00009290,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.484724
33788,validation_extract,ML00009290_frag_3,ML00009290,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:52.484923
33789,validation_extract,ML00009290_frag_4,ML00009290,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:52.485454
33790,validation_extract,ML00010338_frag_0,ML00010338,,3,[3*]C1CCCC1C(=O)O,*C1CCCC1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:52.648607
33791,validation_extract,ML00010338_frag_1,ML00010338,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:52.648947
33792,validation_extract,ML00010338_frag_2,ML00010338,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.649141
33793,validation_extract,ML00010338_frag_3,ML00010338,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.649417
33794,validation_extract,ML00010338_frag_4,ML00010338,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.649610
33795,validation_extract,ML00010338_frag_5,ML00010338,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.649778
33796,validation_extract,ML00010338_frag_6,ML00010338,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.649953
33797,validation_extract,ML00010338_frag_7,ML00010338,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.650124
33798,validation_extract,ML00010536_frag_0,ML00010536,,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:52.730453
33799,validation_extract,ML00010536_frag_1,ML00010536,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:52.730715
33800,validation_extract,ML00010536_frag_2,ML00010536,,9,[9*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:52.730961
33801,validation_extract,ML00010536_frag_3,ML00010536,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.731303
33802,validation_extract,ML00010536_frag_4,ML00010536,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.731534
33803,validation_extract,ML00010536_frag_5,ML00010536,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.731730
33804,validation_extract,ML00010536_frag_6,ML00010536,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.731915
33805,validation_extract,ML00010536_frag_7,ML00010536,,17,[17*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:52.732149
33806,validation_extract,ML00010918_frag_0,ML00010918,,3,[3*][C@H]1CCC[C@H]1C(=O)OCCC,*[C@H]1CCC[C@H]1C(=O)OCCC,True,1,True,SINGLE,2026-03-19 06:58:52.786654
33807,validation_extract,ML00010918_frag_1,ML00010918,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:52.786882
33808,validation_extract,ML00010918_frag_2,ML00010918,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.787091
33809,validation_extract,ML00010918_frag_3,ML00010918,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.787425
33810,validation_extract,ML00010918_frag_4,ML00010918,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.787631
33811,validation_extract,ML00010918_frag_5,ML00010918,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.787800
33812,validation_extract,ML00010918_frag_6,ML00010918,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.787983
33813,validation_extract,ML00010918_frag_7,ML00010918,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.788166
33814,validation_extract,ML00009289_frag_0,ML00009289,,3,[3*]C=C(C)C/C=C\C,*C=C(C)C/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:52.841702
33815,validation_extract,ML00009289_frag_1,ML00009289,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.841940
33816,validation_extract,ML00009289_frag_2,ML00009289,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.842190
33817,validation_extract,ML00009289_frag_3,ML00009289,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:52.842537
33818,validation_extract,ML00009289_frag_4,ML00009289,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:52.842921
33819,validation_extract,ML00009282_frag_0,ML00009282,,3,[3*][C@H]1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,*[C@H]1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,True,1,True,SINGLE,2026-03-19 06:58:52.885236
33820,validation_extract,ML00009282_frag_1,ML00009282,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:52.885507
33821,validation_extract,ML00009282_frag_2,ML00009282,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.885732
33822,validation_extract,ML00009282_frag_3,ML00009282,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.885942
33823,validation_extract,ML00009282_frag_4,ML00009282,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.886147
33824,validation_extract,ML00009282_frag_5,ML00009282,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.886523
33825,validation_extract,ML00009282_frag_6,ML00009282,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.886788
33826,validation_extract,ML00009282_frag_7,ML00009282,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.886998
33827,validation_extract,ML00000340_frag_0,ML00000340,CHEMBL1241239,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:52.959492
33828,validation_extract,ML00000340_frag_1,ML00000340,CHEMBL1241239,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:52.959812
33829,validation_extract,ML00000340_frag_2,ML00000340,CHEMBL1241239,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.960077
33830,validation_extract,ML00000340_frag_3,ML00000340,CHEMBL1241239,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.960461
33831,validation_extract,ML00000340_frag_4,ML00000340,CHEMBL1241239,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.960702
33832,validation_extract,ML00000340_frag_5,ML00000340,CHEMBL1241239,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:52.960940
33833,validation_extract,ML00000340_frag_6,ML00000340,CHEMBL1241239,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:52.961242
33834,validation_extract,ML00000340_frag_7,ML00000340,CHEMBL1241239,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.961540
33835,validation_extract,ML00000340_frag_8,ML00000340,CHEMBL1241239,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:52.961766
33836,validation_extract,ML00000340_frag_9,ML00000340,CHEMBL1241239,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:52.962006
33837,validation_extract,ML00002460_frag_0,ML00002460,,3,[3*]C(C)C(O)C(C)C1(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C)O1,*C(C)C(O)C(C)C1(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C)O1,True,1,True,SINGLE,2026-03-19 06:58:53.033640
33838,validation_extract,ML00002460_frag_1,ML00002460,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.033931
33839,validation_extract,ML00002460_frag_2,ML00002460,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.034189
33840,validation_extract,ML00002460_frag_3,ML00002460,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.034564
33841,validation_extract,ML00002460_frag_4,ML00002460,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.034772
33842,validation_extract,ML00002460_frag_5,ML00002460,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:53.034992
33843,validation_extract,ML00002460_frag_6,ML00002460,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.035359
33844,validation_extract,ML00002460_frag_7,ML00002460,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.035599
33845,validation_extract,ML00002460_frag_8,ML00002460,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.035801
33846,validation_extract,ML00002460_frag_9,ML00002460,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.036022
33847,validation_extract,ML00010531_frag_0,ML00010531,,4,[4*][C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C,*[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:53.158309
33848,validation_extract,ML00010531_frag_1,ML00010531,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:53.158535
33849,validation_extract,ML00010531_frag_2,ML00010531,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.158727
33850,validation_extract,ML00010531_frag_3,ML00010531,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:53.158916
33851,validation_extract,ML00010531_frag_4,ML00010531,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.159098
33852,validation_extract,ML00010531_frag_5,ML00010531,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.159387
33853,validation_extract,ML00010531_frag_6,ML00010531,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.159574
33854,validation_extract,ML00010531_frag_7,ML00010531,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.159748
33855,validation_extract,ML00010531_frag_8,ML00010531,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:53.159925
33856,validation_extract,ML00010531_frag_9,ML00010531,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.160102
33857,validation_extract,ML00010531_frag_10,ML00010531,,17,[17*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.160300
33858,validation_extract,ML00010531_frag_11,ML00010531,,18,[18*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.160486
33859,validation_extract,ML00010339_frag_0,ML00010339,,3,[3*]C1CCCC1C(=O)O,*C1CCCC1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:53.342431
33860,validation_extract,ML00010339_frag_1,ML00010339,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:53.342666
33861,validation_extract,ML00010339_frag_2,ML00010339,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.342847
33862,validation_extract,ML00010339_frag_3,ML00010339,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.343030
33863,validation_extract,ML00010339_frag_4,ML00010339,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.343309
33864,validation_extract,ML00010339_frag_5,ML00010339,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.343548
33865,validation_extract,ML00010339_frag_6,ML00010339,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.343721
33866,validation_extract,ML00010339_frag_7,ML00010339,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.343877
33867,validation_extract,ML00005607_frag_0,ML00005607,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:53.534154
33868,validation_extract,ML00005607_frag_1,ML00005607,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.534479
33869,validation_extract,ML00005607_frag_2,ML00005607,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.534739
33870,validation_extract,ML00005607_frag_3,ML00005607,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.534976
33871,validation_extract,ML00005607_frag_4,ML00005607,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.535220
33872,validation_extract,ML00005607_frag_5,ML00005607,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.535650
33873,validation_extract,ML00005607_frag_6,ML00005607,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.535926
33874,validation_extract,ML00005607_frag_7,ML00005607,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.536317
33875,validation_extract,ML00005607_frag_8,ML00005607,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.536618
33876,validation_extract,ML00005607_frag_9,ML00005607,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.536877
33877,validation_extract,ML00009291_frag_0,ML00009291,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:53.648847
33878,validation_extract,ML00009291_frag_1,ML00009291,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.649126
33879,validation_extract,ML00009291_frag_2,ML00009291,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.649326
33880,validation_extract,ML00009291_frag_3,ML00009291,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.649563
33881,validation_extract,ML00009291_frag_4,ML00009291,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:53.649975
33882,validation_extract,ML00005594_frag_0,ML00005594,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:53.689428
33883,validation_extract,ML00005594_frag_1,ML00005594,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.689706
33884,validation_extract,ML00005594_frag_2,ML00005594,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.689943
33885,validation_extract,ML00005594_frag_3,ML00005594,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.690162
33886,validation_extract,ML00005594_frag_4,ML00005594,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.690376
33887,validation_extract,ML00005594_frag_5,ML00005594,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:53.690639
33888,validation_extract,ML00005594_frag_6,ML00005594,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.690953
33889,validation_extract,ML00005594_frag_7,ML00005594,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.691198
33890,validation_extract,ML00005594_frag_8,ML00005594,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.691519
33891,validation_extract,ML00005594_frag_9,ML00005594,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:53.691796
33892,validation_extract,ML00004875_frag_0,ML00004875,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:53.773815
33893,validation_extract,ML00004875_frag_1,ML00004875,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.774215
33894,validation_extract,ML00004875_frag_2,ML00004875,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.774513
33895,validation_extract,ML00004875_frag_3,ML00004875,,9,[9*]O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,*O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:53.775118
33896,validation_extract,ML00004875_frag_4,ML00004875,,10,[10*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:53.775427
33897,validation_extract,ML00004875_frag_5,ML00004875,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.775696
33898,validation_extract,ML00004875_frag_6,ML00004875,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.775939
33899,validation_extract,ML00004875_frag_7,ML00004875,,18,[18*]CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@H](O)[C@@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:53.776510
33900,validation_extract,ML00010335_frag_0,ML00010335,,3,[3*][C@@H]1CCC[C@@H]1C(=O)O,*[C@@H]1CCC[C@@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:53.866445
33901,validation_extract,ML00010335_frag_1,ML00010335,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:53.866674
33902,validation_extract,ML00010335_frag_2,ML00010335,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.866858
33903,validation_extract,ML00010335_frag_3,ML00010335,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.867039
33904,validation_extract,ML00010335_frag_4,ML00010335,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.867212
33905,validation_extract,ML00010335_frag_5,ML00010335,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.867386
33906,validation_extract,ML00010335_frag_6,ML00010335,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.867554
33907,validation_extract,ML00010335_frag_7,ML00010335,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.867715
33908,validation_extract,ML00011015_frag_0,ML00011015,,3,[3*][C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,*[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:53.940638
33909,validation_extract,ML00011015_frag_1,ML00011015,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:53.940863
33910,validation_extract,ML00011015_frag_2,ML00011015,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.941042
33911,validation_extract,ML00011015_frag_3,ML00011015,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.941250
33912,validation_extract,ML00011015_frag_4,ML00011015,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.941451
33913,validation_extract,ML00011015_frag_5,ML00011015,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.941839
33914,validation_extract,ML00011015_frag_6,ML00011015,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:53.942077
33915,validation_extract,ML00011015_frag_7,ML00011015,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:53.942367
33916,validation_extract,ML00005595_frag_0,ML00005595,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)[C@@H](/C=C/C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:54.012144
33917,validation_extract,ML00005595_frag_1,ML00005595,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.012424
33918,validation_extract,ML00005595_frag_2,ML00005595,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.012661
33919,validation_extract,ML00005595_frag_3,ML00005595,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.012881
33920,validation_extract,ML00005595_frag_4,ML00005595,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.013103
33921,validation_extract,ML00005595_frag_5,ML00005595,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:54.013333
33922,validation_extract,ML00005595_frag_6,ML00005595,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.013542
33923,validation_extract,ML00005595_frag_7,ML00005595,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.013748
33924,validation_extract,ML00005595_frag_8,ML00005595,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.013961
33925,validation_extract,ML00005595_frag_9,ML00005595,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.014185
33926,validation_extract,ML00001664_frag_0,ML00001664,CHEMBL1744501,3,[3*]C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](C=CC)O1,*C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](C=CC)O1,True,1,True,SINGLE,2026-03-19 06:58:54.158533
33927,validation_extract,ML00001664_frag_1,ML00001664,CHEMBL1744501,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.158813
33928,validation_extract,ML00001664_frag_2,ML00001664,CHEMBL1744501,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.159055
33929,validation_extract,ML00001664_frag_3,ML00001664,CHEMBL1744501,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.159526
33930,validation_extract,ML00001664_frag_4,ML00001664,CHEMBL1744501,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.159804
33931,validation_extract,ML00001664_frag_5,ML00001664,CHEMBL1744501,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:54.160086
33932,validation_extract,ML00001664_frag_6,ML00001664,CHEMBL1744501,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.160475
33933,validation_extract,ML00001664_frag_7,ML00001664,CHEMBL1744501,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.160683
33934,validation_extract,ML00001664_frag_8,ML00001664,CHEMBL1744501,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.160908
33935,validation_extract,ML00001664_frag_9,ML00001664,CHEMBL1744501,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.161139
33936,validation_extract,ML00006307_frag_0,ML00006307,,3,[3*]C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:54.293822
33937,validation_extract,ML00006307_frag_1,ML00006307,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.294114
33938,validation_extract,ML00006307_frag_2,ML00006307,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.294350
33939,validation_extract,ML00006307_frag_3,ML00006307,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.294578
33940,validation_extract,ML00006307_frag_4,ML00006307,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.294802
33941,validation_extract,ML00006307_frag_5,ML00006307,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:54.295031
33942,validation_extract,ML00006307_frag_6,ML00006307,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.295247
33943,validation_extract,ML00006307_frag_7,ML00006307,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.295461
33944,validation_extract,ML00006307_frag_8,ML00006307,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.295679
33945,validation_extract,ML00006307_frag_9,ML00006307,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.295909
33946,validation_extract,ML00006406_frag_0,ML00006406,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:54.357496
33947,validation_extract,ML00006406_frag_1,ML00006406,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.357775
33948,validation_extract,ML00006406_frag_2,ML00006406,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.358017
33949,validation_extract,ML00006406_frag_3,ML00006406,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.358243
33950,validation_extract,ML00006406_frag_4,ML00006406,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.358471
33951,validation_extract,ML00006406_frag_5,ML00006406,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.358692
33952,validation_extract,ML00006406_frag_6,ML00006406,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.358906
33953,validation_extract,ML00006406_frag_7,ML00006406,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.359121
33954,validation_extract,ML00006406_frag_8,ML00006406,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.359339
33955,validation_extract,ML00006406_frag_9,ML00006406,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.359572
33956,validation_extract,ML00009268_frag_0,ML00009268,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:54.518893
33957,validation_extract,ML00009268_frag_1,ML00009268,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.519128
33958,validation_extract,ML00009268_frag_2,ML00009268,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.519472
33959,validation_extract,ML00009268_frag_3,ML00009268,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.519708
33960,validation_extract,ML00009268_frag_4,ML00009268,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.519896
33961,validation_extract,ML00009268_frag_5,ML00009268,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:54.520372
33962,validation_extract,ML00006131_frag_0,ML00006131,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:54.599788
33963,validation_extract,ML00006131_frag_1,ML00006131,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.600076
33964,validation_extract,ML00006131_frag_2,ML00006131,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.600331
33965,validation_extract,ML00006131_frag_3,ML00006131,,9,[9*]O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O,*O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:54.600751
33966,validation_extract,ML00006131_frag_4,ML00006131,,10,[10*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:54.601010
33967,validation_extract,ML00006131_frag_5,ML00006131,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.601248
33968,validation_extract,ML00006131_frag_6,ML00006131,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.601483
33969,validation_extract,ML00006131_frag_7,ML00006131,,18,[18*]CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@H](O)[C@@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:54.602066
33970,validation_extract,ML00010855_frag_0,ML00010855,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:54.665655
33971,validation_extract,ML00010855_frag_1,ML00010855,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.665860
33972,validation_extract,ML00010855_frag_2,ML00010855,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.666047
33973,validation_extract,ML00010855_frag_3,ML00010855,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.666237
33974,validation_extract,ML00010855_frag_4,ML00010855,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.666411
33975,validation_extract,ML00010855_frag_5,ML00010855,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.666586
33976,validation_extract,ML00010855_frag_6,ML00010855,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:54.666750
33977,validation_extract,ML00010855_frag_7,ML00010855,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.666918
33978,validation_extract,ML00010855_frag_8,ML00010855,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.667081
33979,validation_extract,ML00010855_frag_9,ML00010855,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.667244
33980,validation_extract,ML00011011_frag_0,ML00011011,,3,[3*][C@@H]1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O,*[C@@H]1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:54.771791
33981,validation_extract,ML00011011_frag_1,ML00011011,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:54.772023
33982,validation_extract,ML00011011_frag_2,ML00011011,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.772218
33983,validation_extract,ML00011011_frag_3,ML00011011,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.772402
33984,validation_extract,ML00011011_frag_4,ML00011011,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.772581
33985,validation_extract,ML00011011_frag_5,ML00011011,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.772758
33986,validation_extract,ML00011011_frag_6,ML00011011,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.772933
33987,validation_extract,ML00011011_frag_7,ML00011011,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.773107
33988,validation_extract,ML00010529_frag_0,ML00010529,,4,[4*][C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C,*[C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:54.840735
33989,validation_extract,ML00010529_frag_1,ML00010529,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:54.840946
33990,validation_extract,ML00010529_frag_2,ML00010529,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.841136
33991,validation_extract,ML00010529_frag_3,ML00010529,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:54.841386
33992,validation_extract,ML00010529_frag_4,ML00010529,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.841636
33993,validation_extract,ML00010529_frag_5,ML00010529,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.841922
33994,validation_extract,ML00010529_frag_6,ML00010529,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.842128
33995,validation_extract,ML00010529_frag_7,ML00010529,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.842411
33996,validation_extract,ML00010529_frag_8,ML00010529,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:54.842605
33997,validation_extract,ML00010529_frag_9,ML00010529,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.842790
33998,validation_extract,ML00010529_frag_10,ML00010529,,17,[17*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.842975
33999,validation_extract,ML00010529_frag_11,ML00010529,,18,[18*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.843163
34000,validation_extract,ML00006408_frag_0,ML00006408,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C\C)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C\C)O1,True,1,True,SINGLE,2026-03-19 06:58:54.963639
34001,validation_extract,ML00006408_frag_1,ML00006408,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.963912
34002,validation_extract,ML00006408_frag_2,ML00006408,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.964149
34003,validation_extract,ML00006408_frag_3,ML00006408,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.964375
34004,validation_extract,ML00006408_frag_4,ML00006408,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.964593
34005,validation_extract,ML00006408_frag_5,ML00006408,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:54.964822
34006,validation_extract,ML00006408_frag_6,ML00006408,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:54.965038
34007,validation_extract,ML00006408_frag_7,ML00006408,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.965250
34008,validation_extract,ML00006408_frag_8,ML00006408,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:54.965463
34009,validation_extract,ML00006408_frag_9,ML00006408,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:54.965688
34010,validation_extract,ML00010920_frag_0,ML00010920,,3,[3*][C@H]1CCC[C@H]1C(=O)SC(C)C,*[C@H]1CCC[C@H]1C(=O)SC(C)C,True,1,True,SINGLE,2026-03-19 06:58:55.121450
34011,validation_extract,ML00010920_frag_1,ML00010920,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:55.121670
34012,validation_extract,ML00010920_frag_2,ML00010920,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.121854
34013,validation_extract,ML00010920_frag_3,ML00010920,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.122024
34014,validation_extract,ML00010920_frag_4,ML00010920,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.122193
34015,validation_extract,ML00010920_frag_5,ML00010920,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.122366
34016,validation_extract,ML00010920_frag_6,ML00010920,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.122529
34017,validation_extract,ML00010920_frag_7,ML00010920,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.122692
34018,validation_extract,ML00004876_frag_0,ML00004876,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:58:55.186328
34019,validation_extract,ML00004876_frag_1,ML00004876,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.186597
34020,validation_extract,ML00004876_frag_2,ML00004876,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.186844
34021,validation_extract,ML00004876_frag_3,ML00004876,,9,[9*]O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,*O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:55.187300
34022,validation_extract,ML00004876_frag_4,ML00004876,,10,[10*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:55.187561
34023,validation_extract,ML00004876_frag_5,ML00004876,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.187802
34024,validation_extract,ML00004876_frag_6,ML00004876,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.188040
34025,validation_extract,ML00004876_frag_7,ML00004876,,18,[18*]CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@H](O)[C@@H]1OC,*CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@H](O)[C@@H]1OC,True,1,True,SINGLE,2026-03-19 06:58:55.188608
34026,validation_extract,ML00008950_frag_0,ML00008950,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCc1ccccc1,*[C@@H]1CCC[C@H]1C(=O)OCc1ccccc1,True,1,True,SINGLE,2026-03-19 06:58:55.256808
34027,validation_extract,ML00008950_frag_1,ML00008950,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:55.257053
34028,validation_extract,ML00008950_frag_2,ML00008950,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.257259
34029,validation_extract,ML00008950_frag_3,ML00008950,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.257496
34030,validation_extract,ML00008950_frag_4,ML00008950,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.257734
34031,validation_extract,ML00008950_frag_5,ML00008950,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.257937
34032,validation_extract,ML00008950_frag_6,ML00008950,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.258140
34033,validation_extract,ML00008950_frag_7,ML00008950,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.258329
34034,validation_extract,ML00009223_frag_0,ML00009223,,3,[3*][C@@H](C)CC[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC,*[C@@H](C)CC[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC,True,1,True,SINGLE,2026-03-19 06:58:55.370811
34035,validation_extract,ML00009223_frag_1,ML00009223,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.371020
34036,validation_extract,ML00009223_frag_2,ML00009223,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.371274
34037,validation_extract,ML00009223_frag_3,ML00009223,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.371569
34038,validation_extract,ML00009223_frag_4,ML00009223,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.371790
34039,validation_extract,ML00009223_frag_5,ML00009223,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.371980
34040,validation_extract,ML00005597_frag_0,ML00005597,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:55.451723
34041,validation_extract,ML00005597_frag_1,ML00005597,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.451989
34042,validation_extract,ML00005597_frag_2,ML00005597,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.452357
34043,validation_extract,ML00005597_frag_3,ML00005597,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.452663
34044,validation_extract,ML00005597_frag_4,ML00005597,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.452896
34045,validation_extract,ML00005597_frag_5,ML00005597,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:55.453134
34046,validation_extract,ML00005597_frag_6,ML00005597,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.453356
34047,validation_extract,ML00005597_frag_7,ML00005597,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.453579
34048,validation_extract,ML00005597_frag_8,ML00005597,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.453791
34049,validation_extract,ML00005597_frag_9,ML00005597,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.454011
34050,validation_extract,ML00009866_frag_0,ML00009866,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCc1cn(-c2cccnc2)nn1,*[C@@H]1CCC[C@H]1C(=O)OCc1cn(-c2cccnc2)nn1,True,1,True,SINGLE,2026-03-19 06:58:55.555703
34051,validation_extract,ML00009866_frag_1,ML00009866,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:55.555966
34052,validation_extract,ML00009866_frag_2,ML00009866,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.556396
34053,validation_extract,ML00009866_frag_3,ML00009866,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.556657
34054,validation_extract,ML00009866_frag_4,ML00009866,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.556875
34055,validation_extract,ML00009866_frag_5,ML00009866,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.557083
34056,validation_extract,ML00009866_frag_6,ML00009866,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.557290
34057,validation_extract,ML00009866_frag_7,ML00009866,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.557485
34058,validation_extract,ML00010853_frag_0,ML00010853,,3,[3*][C@H]1CCC[C@H]1C(=O)OCC,*[C@H]1CCC[C@H]1C(=O)OCC,True,1,True,SINGLE,2026-03-19 06:58:55.643860
34059,validation_extract,ML00010853_frag_1,ML00010853,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:55.644088
34060,validation_extract,ML00010853_frag_2,ML00010853,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.644455
34061,validation_extract,ML00010853_frag_3,ML00010853,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.644679
34062,validation_extract,ML00010853_frag_4,ML00010853,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.644873
34063,validation_extract,ML00010853_frag_5,ML00010853,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.645052
34064,validation_extract,ML00010853_frag_6,ML00010853,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.645362
34065,validation_extract,ML00010853_frag_7,ML00010853,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.645607
34066,validation_extract,ML00002796_frag_0,ML00002796,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:55.704496
34067,validation_extract,ML00002796_frag_1,ML00002796,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.704763
34068,validation_extract,ML00002796_frag_2,ML00002796,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.704991
34069,validation_extract,ML00002796_frag_3,ML00002796,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.705201
34070,validation_extract,ML00002796_frag_4,ML00002796,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.705409
34071,validation_extract,ML00002796_frag_5,ML00002796,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:55.705626
34072,validation_extract,ML00002796_frag_6,ML00002796,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.705825
34073,validation_extract,ML00002796_frag_7,ML00002796,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.706029
34074,validation_extract,ML00002796_frag_8,ML00002796,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.706372
34075,validation_extract,ML00002796_frag_9,ML00002796,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.706679
34076,validation_extract,ML00009297_frag_0,ML00009297,,3,[3*]C=C(C)C/C=C\C,*C=C(C)C/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:55.796782
34077,validation_extract,ML00009297_frag_1,ML00009297,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.797003
34078,validation_extract,ML00009297_frag_2,ML00009297,,11,[11*]OO,*OO,True,1,True,SINGLE,2026-03-19 06:58:55.797223
34079,validation_extract,ML00009297_frag_3,ML00009297,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:58:55.797433
34080,validation_extract,ML00009297_frag_4,ML00009297,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.797703
34081,validation_extract,ML00009297_frag_5,ML00009297,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:55.798102
34082,validation_extract,ML00002547_frag_0,ML00002547,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O1,True,1,True,SINGLE,2026-03-19 06:58:55.857120
34083,validation_extract,ML00002547_frag_1,ML00002547,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.857644
34084,validation_extract,ML00002547_frag_2,ML00002547,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.857881
34085,validation_extract,ML00002547_frag_3,ML00002547,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.858094
34086,validation_extract,ML00002547_frag_4,ML00002547,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.858465
34087,validation_extract,ML00002547_frag_5,ML00002547,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:55.858755
34088,validation_extract,ML00002547_frag_6,ML00002547,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.859026
34089,validation_extract,ML00002547_frag_7,ML00002547,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.859281
34090,validation_extract,ML00002547_frag_8,ML00002547,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.859681
34091,validation_extract,ML00002547_frag_9,ML00002547,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.859914
34092,validation_extract,ML00006029_frag_0,ML00006029,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:55.921526
34093,validation_extract,ML00006029_frag_1,ML00006029,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.921798
34094,validation_extract,ML00006029_frag_2,ML00006029,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.922034
34095,validation_extract,ML00006029_frag_3,ML00006029,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.922333
34096,validation_extract,ML00006029_frag_4,ML00006029,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.922684
34097,validation_extract,ML00006029_frag_5,ML00006029,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:55.923023
34098,validation_extract,ML00006029_frag_6,ML00006029,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:55.923460
34099,validation_extract,ML00006029_frag_7,ML00006029,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.923706
34100,validation_extract,ML00006029_frag_8,ML00006029,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:55.923946
34101,validation_extract,ML00006029_frag_9,ML00006029,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:55.924409
34102,validation_extract,ML00000050_frag_0,ML00000050,CHEMBL70590,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:56.045680
34103,validation_extract,ML00000050_frag_1,ML00000050,CHEMBL70590,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:56.045913
34104,validation_extract,ML00000050_frag_2,ML00000050,CHEMBL70590,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.046112
34105,validation_extract,ML00000050_frag_3,ML00000050,CHEMBL70590,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.046303
34106,validation_extract,ML00000050_frag_4,ML00000050,CHEMBL70590,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.046642
34107,validation_extract,ML00000050_frag_5,ML00000050,CHEMBL70590,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.046850
34108,validation_extract,ML00000050_frag_6,ML00000050,CHEMBL70590,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.047038
34109,validation_extract,ML00000050_frag_7,ML00000050,CHEMBL70590,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.047240
34110,validation_extract,ML00010884_frag_0,ML00010884,,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:56.172110
34111,validation_extract,ML00010884_frag_1,ML00010884,,8,[8*]CNC(C)=O,*CNC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:56.172341
34112,validation_extract,ML00010884_frag_2,ML00010884,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.172559
34113,validation_extract,ML00010884_frag_3,ML00010884,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.172800
34114,validation_extract,ML00010884_frag_4,ML00010884,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.172994
34115,validation_extract,ML00010884_frag_5,ML00010884,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.173175
34116,validation_extract,ML00010884_frag_6,ML00010884,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.173352
34117,validation_extract,ML00010884_frag_7,ML00010884,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.173524
34118,validation_extract,ML00010708_frag_0,ML00010708,,3,[3*]C=C(C)/C=C/CCCCC,*C=C(C)/C=C/CCCCC,True,1,True,SINGLE,2026-03-19 06:58:56.232980
34119,validation_extract,ML00010708_frag_1,ML00010708,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.233328
34120,validation_extract,ML00010708_frag_2,ML00010708,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.233551
34121,validation_extract,ML00010708_frag_3,ML00010708,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:56.233777
34122,validation_extract,ML00010708_frag_4,ML00010708,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.233967
34123,validation_extract,ML00010708_frag_5,ML00010708,,17,[17*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:56.234205
34124,validation_extract,ML00010708_frag_6,ML00010708,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.234566
34125,validation_extract,ML00005606_frag_0,ML00005606,,3,[3*]C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:56.295709
34126,validation_extract,ML00005606_frag_1,ML00005606,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:56.295982
34127,validation_extract,ML00005606_frag_2,ML00005606,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.296302
34128,validation_extract,ML00005606_frag_3,ML00005606,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.296522
34129,validation_extract,ML00005606_frag_4,ML00005606,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.296740
34130,validation_extract,ML00005606_frag_5,ML00005606,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.296963
34131,validation_extract,ML00005606_frag_6,ML00005606,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.297178
34132,validation_extract,ML00005606_frag_7,ML00005606,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.297401
34133,validation_extract,ML00005606_frag_8,ML00005606,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.297610
34134,validation_extract,ML00005606_frag_9,ML00005606,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:56.297963
34135,validation_extract,ML00008895_frag_0,ML00008895,,3,[3*][C@H](C)CCCC[C@H](O)CCCCC(=O)O,*[C@H](C)CCCC[C@H](O)CCCCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:56.392363
34136,validation_extract,ML00008895_frag_1,ML00008895,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.392573
34137,validation_extract,ML00008895_frag_2,ML00008895,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.392763
34138,validation_extract,ML00008895_frag_3,ML00008895,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.392940
34139,validation_extract,ML00008895_frag_4,ML00008895,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.393105
34140,validation_extract,ML00008895_frag_5,ML00008895,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.393275
34141,validation_extract,ML00008895_frag_6,ML00008895,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.393449
34142,validation_extract,ML00008895_frag_7,ML00008895,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.393615
34143,validation_extract,ML00008895_frag_8,ML00008895,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.393780
34144,validation_extract,ML00010854_frag_0,ML00010854,,3,[3*][C@H]1CCC[C@H]1C(=O)SCC,*[C@H]1CCC[C@H]1C(=O)SCC,True,1,True,SINGLE,2026-03-19 06:58:56.481236
34145,validation_extract,ML00010854_frag_1,ML00010854,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:56.481509
34146,validation_extract,ML00010854_frag_2,ML00010854,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.481719
34147,validation_extract,ML00010854_frag_3,ML00010854,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.481905
34148,validation_extract,ML00010854_frag_4,ML00010854,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.482087
34149,validation_extract,ML00010854_frag_5,ML00010854,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.482310
34150,validation_extract,ML00010854_frag_6,ML00010854,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.482536
34151,validation_extract,ML00010854_frag_7,ML00010854,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.482733
34152,validation_extract,ML00010856_frag_0,ML00010856,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:56.550583
34153,validation_extract,ML00010856_frag_1,ML00010856,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.550861
34154,validation_extract,ML00010856_frag_2,ML00010856,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.551075
34155,validation_extract,ML00010856_frag_3,ML00010856,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.551263
34156,validation_extract,ML00010856_frag_4,ML00010856,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.551435
34157,validation_extract,ML00010856_frag_5,ML00010856,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.551613
34158,validation_extract,ML00010856_frag_6,ML00010856,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:56.551791
34159,validation_extract,ML00010856_frag_7,ML00010856,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.551965
34160,validation_extract,ML00010856_frag_8,ML00010856,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.552133
34161,validation_extract,ML00010856_frag_9,ML00010856,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.552297
34162,validation_extract,ML00009293_frag_0,ML00009293,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:56.646165
34163,validation_extract,ML00009293_frag_1,ML00009293,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.646535
34164,validation_extract,ML00009293_frag_2,ML00009293,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.646769
34165,validation_extract,ML00009293_frag_3,ML00009293,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:56.647078
34166,validation_extract,ML00009293_frag_4,ML00009293,,17,[17*]O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:56.647543
34167,validation_extract,ML00010879_frag_0,ML00010879,,3,[3*][C@@H]1CCC[C@H]1C(N)=O,*[C@@H]1CCC[C@H]1C(N)=O,True,1,True,SINGLE,2026-03-19 06:58:56.688404
34168,validation_extract,ML00010879_frag_1,ML00010879,,8,[8*]CNC(C)=O,*CNC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:56.688659
34169,validation_extract,ML00010879_frag_2,ML00010879,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.688848
34170,validation_extract,ML00010879_frag_3,ML00010879,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.689022
34171,validation_extract,ML00010879_frag_4,ML00010879,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.689194
34172,validation_extract,ML00010879_frag_5,ML00010879,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.689368
34173,validation_extract,ML00010879_frag_6,ML00010879,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.689537
34174,validation_extract,ML00010879_frag_7,ML00010879,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.689705
34175,validation_extract,ML00010309_frag_0,ML00010309,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:56.767986
34176,validation_extract,ML00010309_frag_1,ML00010309,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.768235
34177,validation_extract,ML00010309_frag_2,ML00010309,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.768791
34178,validation_extract,ML00010309_frag_3,ML00010309,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.769064
34179,validation_extract,ML00010309_frag_4,ML00010309,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.769272
34180,validation_extract,ML00010309_frag_5,ML00010309,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:56.769461
34181,validation_extract,ML00010309_frag_6,ML00010309,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.769631
34182,validation_extract,ML00010309_frag_7,ML00010309,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.769804
34183,validation_extract,ML00010283_frag_0,ML00010283,,3,[3*][C@@H]1CCC[C@H]1C(=O)O,*[C@@H]1CCC[C@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:56.956183
34184,validation_extract,ML00010283_frag_1,ML00010283,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.956408
34185,validation_extract,ML00010283_frag_2,ML00010283,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.956690
34186,validation_extract,ML00010283_frag_3,ML00010283,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.956897
34187,validation_extract,ML00010283_frag_4,ML00010283,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.957093
34188,validation_extract,ML00010283_frag_5,ML00010283,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.957273
34189,validation_extract,ML00010283_frag_6,ML00010283,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:56.957446
34190,validation_extract,ML00010283_frag_7,ML00010283,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:56.957610
34191,validation_extract,ML00006121_frag_0,ML00006121,,3,[3*][C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](/C=C/C)O1,*[C@H](C)[C@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:57.029406
34192,validation_extract,ML00006121_frag_1,ML00006121,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.029688
34193,validation_extract,ML00006121_frag_2,ML00006121,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.029934
34194,validation_extract,ML00006121_frag_3,ML00006121,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.030171
34195,validation_extract,ML00006121_frag_4,ML00006121,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.030394
34196,validation_extract,ML00006121_frag_5,ML00006121,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:57.030631
34197,validation_extract,ML00006121_frag_6,ML00006121,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.030853
34198,validation_extract,ML00006121_frag_7,ML00006121,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.031068
34199,validation_extract,ML00006121_frag_8,ML00006121,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.031280
34200,validation_extract,ML00006121_frag_9,ML00006121,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.031507
34201,validation_extract,ML00007679_frag_0,ML00007679,,3,[3*]C[C@@H](C)C(=O)O,*C[C@@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:57.121551
34202,validation_extract,ML00007679_frag_1,ML00007679,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:57.121756
34203,validation_extract,ML00007679_frag_2,ML00007679,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.121927
34204,validation_extract,ML00007679_frag_3,ML00007679,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.122091
34205,validation_extract,ML00007679_frag_4,ML00007679,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.122252
34206,validation_extract,ML00007679_frag_5,ML00007679,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.122411
34207,validation_extract,ML00007679_frag_6,ML00007679,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.122568
34208,validation_extract,ML00007679_frag_7,ML00007679,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.122723
34209,validation_extract,ML00001645_frag_0,ML00001645,CHEMBL1744502,3,[3*]C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](C=CC)O1,*C(C)C(O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](C=CC)O1,True,1,True,SINGLE,2026-03-19 06:58:57.301065
34210,validation_extract,ML00001645_frag_1,ML00001645,CHEMBL1744502,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.301500
34211,validation_extract,ML00001645_frag_2,ML00001645,CHEMBL1744502,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.301755
34212,validation_extract,ML00001645_frag_3,ML00001645,CHEMBL1744502,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.301989
34213,validation_extract,ML00001645_frag_4,ML00001645,CHEMBL1744502,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.302220
34214,validation_extract,ML00001645_frag_5,ML00001645,CHEMBL1744502,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.302614
34215,validation_extract,ML00001645_frag_6,ML00001645,CHEMBL1744502,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.302846
34216,validation_extract,ML00001645_frag_7,ML00001645,CHEMBL1744502,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.303073
34217,validation_extract,ML00001645_frag_8,ML00001645,CHEMBL1744502,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.303390
34218,validation_extract,ML00001645_frag_9,ML00001645,CHEMBL1744502,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.303682
34219,validation_extract,ML00005596_frag_0,ML00005596,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:57.386171
34220,validation_extract,ML00005596_frag_1,ML00005596,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.386590
34221,validation_extract,ML00005596_frag_2,ML00005596,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.386839
34222,validation_extract,ML00005596_frag_3,ML00005596,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.387071
34223,validation_extract,ML00005596_frag_4,ML00005596,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.387469
34224,validation_extract,ML00005596_frag_5,ML00005596,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:57.387721
34225,validation_extract,ML00005596_frag_6,ML00005596,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.387960
34226,validation_extract,ML00005596_frag_7,ML00005596,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.388203
34227,validation_extract,ML00005596_frag_8,ML00005596,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.388520
34228,validation_extract,ML00005596_frag_9,ML00005596,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.388743
34229,validation_extract,ML00005813_frag_0,ML00005813,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@@H](C)[C@]1(O)C[C@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:58:57.451823
34230,validation_extract,ML00005813_frag_1,ML00005813,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.452117
34231,validation_extract,ML00005813_frag_2,ML00005813,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.452495
34232,validation_extract,ML00005813_frag_3,ML00005813,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.452742
34233,validation_extract,ML00005813_frag_4,ML00005813,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.452960
34234,validation_extract,ML00005813_frag_5,ML00005813,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.453178
34235,validation_extract,ML00005813_frag_6,ML00005813,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.453459
34236,validation_extract,ML00005813_frag_7,ML00005813,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.453676
34237,validation_extract,ML00005813_frag_8,ML00005813,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.453882
34238,validation_extract,ML00005813_frag_9,ML00005813,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.454106
34239,validation_extract,ML00011016_frag_0,ML00011016,,3,[3*][C@H]1CCC[C@H]1C(=O)OCC=C,*[C@H]1CCC[C@H]1C(=O)OCC=C,True,1,True,SINGLE,2026-03-19 06:58:57.642578
34240,validation_extract,ML00011016_frag_1,ML00011016,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:57.642797
34241,validation_extract,ML00011016_frag_2,ML00011016,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.643000
34242,validation_extract,ML00011016_frag_3,ML00011016,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.643447
34243,validation_extract,ML00011016_frag_4,ML00011016,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.643686
34244,validation_extract,ML00011016_frag_5,ML00011016,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.643955
34245,validation_extract,ML00011016_frag_6,ML00011016,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.644153
34246,validation_extract,ML00011016_frag_7,ML00011016,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.644569
34247,validation_extract,ML00010336_frag_0,ML00010336,,3,[3*][C@@H]1CCC[C@@H]1C(=O)O,*[C@@H]1CCC[C@@H]1C(=O)O,True,1,True,SINGLE,2026-03-19 06:58:57.756062
34248,validation_extract,ML00010336_frag_1,ML00010336,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:57.756496
34249,validation_extract,ML00010336_frag_2,ML00010336,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.756738
34250,validation_extract,ML00010336_frag_3,ML00010336,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.756976
34251,validation_extract,ML00010336_frag_4,ML00010336,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.757168
34252,validation_extract,ML00010336_frag_5,ML00010336,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.757549
34253,validation_extract,ML00010336_frag_6,ML00010336,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.757778
34254,validation_extract,ML00010336_frag_7,ML00010336,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.757988
34255,validation_extract,ML00007317_frag_0,ML00007317,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:57.847445
34256,validation_extract,ML00007317_frag_1,ML00007317,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.847654
34257,validation_extract,ML00007317_frag_2,ML00007317,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.847835
34258,validation_extract,ML00007317_frag_3,ML00007317,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.848022
34259,validation_extract,ML00007317_frag_4,ML00007317,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.848190
34260,validation_extract,ML00007317_frag_5,ML00007317,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.848358
34261,validation_extract,ML00005605_frag_0,ML00005605,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C\C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@@H](/C=C\C)O1,True,1,True,SINGLE,2026-03-19 06:58:57.952145
34262,validation_extract,ML00005605_frag_1,ML00005605,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.952426
34263,validation_extract,ML00005605_frag_2,ML00005605,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.952687
34264,validation_extract,ML00005605_frag_3,ML00005605,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.952909
34265,validation_extract,ML00005605_frag_4,ML00005605,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.953128
34266,validation_extract,ML00005605_frag_5,ML00005605,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.953334
34267,validation_extract,ML00005605_frag_6,ML00005605,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:57.953559
34268,validation_extract,ML00005605_frag_7,ML00005605,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.953772
34269,validation_extract,ML00005605_frag_8,ML00005605,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:57.953983
34270,validation_extract,ML00005605_frag_9,ML00005605,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:57.954209
34271,validation_extract,ML00010719_frag_0,ML00010719,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCCN(C)C,*[C@@H]1CCC[C@H]1C(=O)OCCN(C)C,True,1,True,SINGLE,2026-03-19 06:58:58.041492
34272,validation_extract,ML00010719_frag_1,ML00010719,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:58.041769
34273,validation_extract,ML00010719_frag_2,ML00010719,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.041960
34274,validation_extract,ML00010719_frag_3,ML00010719,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.042163
34275,validation_extract,ML00010719_frag_4,ML00010719,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.042441
34276,validation_extract,ML00010719_frag_5,ML00010719,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.042625
34277,validation_extract,ML00010719_frag_6,ML00010719,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.042800
34278,validation_extract,ML00010719_frag_7,ML00010719,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.042975
34279,validation_extract,ML00009295_frag_0,ML00009295,,4,[4*][C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C,*[C@H](O)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:58.122005
34280,validation_extract,ML00009295_frag_1,ML00009295,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.122345
34281,validation_extract,ML00009295_frag_2,ML00009295,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.122604
34282,validation_extract,ML00009295_frag_3,ML00009295,,6,[6*]CO,*CO,True,1,True,SINGLE,2026-03-19 06:58:58.122827
34283,validation_extract,ML00009295_frag_4,ML00009295,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.123026
34284,validation_extract,ML00009295_frag_5,ML00009295,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.123467
34285,validation_extract,ML00009295_frag_6,ML00009295,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.123738
34286,validation_extract,ML00009295_frag_7,ML00009295,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.123956
34287,validation_extract,ML00009295_frag_8,ML00009295,,13,[13*]OC(C)=O,*OC(C)=O,True,1,True,SINGLE,2026-03-19 06:58:58.124245
34288,validation_extract,ML00009295_frag_9,ML00009295,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.124610
34289,validation_extract,ML00009295_frag_10,ML00009295,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.124884
34290,validation_extract,ML00009295_frag_11,ML00009295,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.125088
34291,validation_extract,ML00009295_frag_12,ML00009295,,17,[17*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:58.125362
34292,validation_extract,ML00009295_frag_13,ML00009295,,18,[18*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.125630
34293,validation_extract,ML00010113_frag_0,ML00010113,,3,[3*][C@@H]1CCC[C@H]1C(=O)NCC(=O)O,*[C@@H]1CCC[C@H]1C(=O)NCC(=O)O,True,1,True,SINGLE,2026-03-19 06:58:58.201019
34294,validation_extract,ML00010113_frag_1,ML00010113,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:58.201388
34295,validation_extract,ML00010113_frag_2,ML00010113,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.201633
34296,validation_extract,ML00010113_frag_3,ML00010113,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.201815
34297,validation_extract,ML00010113_frag_4,ML00010113,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.201996
34298,validation_extract,ML00010113_frag_5,ML00010113,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.202172
34299,validation_extract,ML00010113_frag_6,ML00010113,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.202342
34300,validation_extract,ML00010113_frag_7,ML00010113,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.202513
34301,validation_extract,ML00010530_frag_0,ML00010530,,4,[4*][C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C,*[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:58.265061
34302,validation_extract,ML00010530_frag_1,ML00010530,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.265618
34303,validation_extract,ML00010530_frag_2,ML00010530,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.265904
34304,validation_extract,ML00010530_frag_3,ML00010530,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.266111
34305,validation_extract,ML00010530_frag_4,ML00010530,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.266466
34306,validation_extract,ML00010530_frag_5,ML00010530,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.266678
34307,validation_extract,ML00010530_frag_6,ML00010530,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.266862
34308,validation_extract,ML00010530_frag_7,ML00010530,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.267042
34309,validation_extract,ML00010530_frag_8,ML00010530,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.267229
34310,validation_extract,ML00010530_frag_9,ML00010530,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.267541
34311,validation_extract,ML00010530_frag_10,ML00010530,,17,[17*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:58.267752
34312,validation_extract,ML00010530_frag_11,ML00010530,,18,[18*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.267936
34313,validation_extract,ML00009940_frag_0,ML00009940,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:58.374960
34314,validation_extract,ML00009940_frag_1,ML00009940,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.375183
34315,validation_extract,ML00009940_frag_2,ML00009940,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.375359
34316,validation_extract,ML00009940_frag_3,ML00009940,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.375540
34317,validation_extract,ML00009940_frag_4,ML00009940,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.375709
34318,validation_extract,ML00009940_frag_5,ML00009940,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.375872
34319,validation_extract,ML00009940_frag_6,ML00009940,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.376044
34320,validation_extract,ML00009940_frag_7,ML00009940,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.376208
34321,validation_extract,ML00009940_frag_8,ML00009940,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.376370
34322,validation_extract,ML00010696_frag_0,ML00010696,,3,[3*]C=C(C)/C=C\CCCCC,*C=C(C)/C=C\CCCCC,True,1,True,SINGLE,2026-03-19 06:58:58.517535
34323,validation_extract,ML00010696_frag_1,ML00010696,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.517742
34324,validation_extract,ML00010696_frag_2,ML00010696,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.517929
34325,validation_extract,ML00010696_frag_3,ML00010696,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:58.518139
34326,validation_extract,ML00010696_frag_4,ML00010696,,15,[15*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.518316
34327,validation_extract,ML00010696_frag_5,ML00010696,,17,[17*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:58:58.518515
34328,validation_extract,ML00010696_frag_6,ML00010696,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.518683
34329,validation_extract,ML00009934_frag_0,ML00009934,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:58.597928
34330,validation_extract,ML00009934_frag_1,ML00009934,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.598153
34331,validation_extract,ML00009934_frag_2,ML00009934,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.598323
34332,validation_extract,ML00009934_frag_3,ML00009934,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.598511
34333,validation_extract,ML00009934_frag_4,ML00009934,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.598661
34334,validation_extract,ML00009934_frag_5,ML00009934,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:58.598819
34335,validation_extract,ML00009934_frag_6,ML00009934,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.598977
34336,validation_extract,ML00009934_frag_7,ML00009934,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.599143
34337,validation_extract,ML00009934_frag_8,ML00009934,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.599300
34338,validation_extract,ML00003548_frag_0,ML00003548,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCc1cn(-c2ccc(C(=O)O)cc2)nn1,*[C@@H]1CCC[C@H]1C(=O)OCc1cn(-c2ccc(C(=O)O)cc2)nn1,True,1,True,SINGLE,2026-03-19 06:58:58.684669
34339,validation_extract,ML00003548_frag_1,ML00003548,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:58.684917
34340,validation_extract,ML00003548_frag_2,ML00003548,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.685127
34341,validation_extract,ML00003548_frag_3,ML00003548,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.685327
34342,validation_extract,ML00003548_frag_4,ML00003548,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.685521
34343,validation_extract,ML00003548_frag_5,ML00003548,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.685713
34344,validation_extract,ML00003548_frag_6,ML00003548,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.685906
34345,validation_extract,ML00003548_frag_7,ML00003548,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.686094
34346,validation_extract,ML00009292_frag_0,ML00009292,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:58.796964
34347,validation_extract,ML00009292_frag_1,ML00009292,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.797190
34348,validation_extract,ML00009292_frag_2,ML00009292,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.797384
34349,validation_extract,ML00009292_frag_3,ML00009292,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:58.797587
34350,validation_extract,ML00009292_frag_4,ML00009292,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:58.797970
34351,validation_extract,ML00009239_frag_0,ML00009239,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:58:58.887406
34352,validation_extract,ML00009239_frag_1,ML00009239,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.887627
34353,validation_extract,ML00009239_frag_2,ML00009239,,11,[11*]OO,*OO,True,1,True,SINGLE,2026-03-19 06:58:58.887832
34354,validation_extract,ML00009239_frag_3,ML00009239,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:58:58.888023
34355,validation_extract,ML00009239_frag_4,ML00009239,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:58.888224
34356,validation_extract,ML00009239_frag_5,ML00009239,,17,[17*]O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,*O[C@@H]1O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]1O,True,1,True,SINGLE,2026-03-19 06:58:58.888595
34357,validation_extract,ML00007899_frag_0,ML00007899,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.944953
34358,validation_extract,ML00007899_frag_1,ML00007899,,4,[4*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.945136
34359,validation_extract,ML00007899_frag_2,ML00007899,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.945299
34360,validation_extract,ML00009283_frag_0,ML00009283,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCCN1CCOCC1,*[C@@H]1CCC[C@H]1C(=O)OCCN1CCOCC1,True,1,True,SINGLE,2026-03-19 06:58:58.996079
34361,validation_extract,ML00009283_frag_1,ML00009283,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:58.996322
34362,validation_extract,ML00009283_frag_2,ML00009283,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.996521
34363,validation_extract,ML00009283_frag_3,ML00009283,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.996713
34364,validation_extract,ML00009283_frag_4,ML00009283,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.996903
34365,validation_extract,ML00009283_frag_5,ML00009283,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.997090
34366,validation_extract,ML00009283_frag_6,ML00009283,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:58.997273
34367,validation_extract,ML00009283_frag_7,ML00009283,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:58.997459
34368,validation_extract,ML00010919_frag_0,ML00010919,,3,[3*][C@H]1CCC[C@H]1C(=O)SCCC,*[C@H]1CCC[C@H]1C(=O)SCCC,True,1,True,SINGLE,2026-03-19 06:58:59.078436
34369,validation_extract,ML00010919_frag_1,ML00010919,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:59.078679
34370,validation_extract,ML00010919_frag_2,ML00010919,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.078859
34371,validation_extract,ML00010919_frag_3,ML00010919,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.079039
34372,validation_extract,ML00010919_frag_4,ML00010919,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.079223
34373,validation_extract,ML00010919_frag_5,ML00010919,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.079398
34374,validation_extract,ML00010919_frag_6,ML00010919,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.079569
34375,validation_extract,ML00010919_frag_7,ML00010919,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.079741
34376,validation_extract,ML00003525_frag_0,ML00003525,,3,[3*][C@@H]1CCC[C@H]1C(=O)OCc1cn(CSc2ccccc2)nn1,*[C@@H]1CCC[C@H]1C(=O)OCc1cn(CSc2ccccc2)nn1,True,1,True,SINGLE,2026-03-19 06:58:59.180457
34377,validation_extract,ML00003525_frag_1,ML00003525,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:59.180702
34378,validation_extract,ML00003525_frag_2,ML00003525,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.180904
34379,validation_extract,ML00003525_frag_3,ML00003525,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.181103
34380,validation_extract,ML00003525_frag_4,ML00003525,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.181290
34381,validation_extract,ML00003525_frag_5,ML00003525,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.181480
34382,validation_extract,ML00003525_frag_6,ML00003525,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.181676
34383,validation_extract,ML00003525_frag_7,ML00003525,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.181862
34384,validation_extract,ML00009939_frag_0,ML00009939,,3,[3*]C(C)=Cc1csc(C)n1,*C(C)=Cc1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:59.323135
34385,validation_extract,ML00009939_frag_1,ML00009939,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.323366
34386,validation_extract,ML00009939_frag_2,ML00009939,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.323563
34387,validation_extract,ML00009939_frag_3,ML00009939,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.323741
34388,validation_extract,ML00009939_frag_4,ML00009939,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.323915
34389,validation_extract,ML00009939_frag_5,ML00009939,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.324090
34390,validation_extract,ML00009939_frag_6,ML00009939,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:59.324263
34391,validation_extract,ML00009939_frag_7,ML00009939,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.324431
34392,validation_extract,ML00009939_frag_8,ML00009939,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.324597
34393,validation_extract,ML00009959_frag_0,ML00009959,,3,[3*][C@H]1CCC[C@H]1C(=O)OC,*[C@H]1CCC[C@H]1C(=O)OC,True,1,True,SINGLE,2026-03-19 06:58:59.408950
34394,validation_extract,ML00009959_frag_1,ML00009959,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:59.409190
34395,validation_extract,ML00009959_frag_2,ML00009959,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.409384
34396,validation_extract,ML00009959_frag_3,ML00009959,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.409564
34397,validation_extract,ML00009959_frag_4,ML00009959,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.409740
34398,validation_extract,ML00009959_frag_5,ML00009959,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.409911
34399,validation_extract,ML00009959_frag_6,ML00009959,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.410080
34400,validation_extract,ML00009959_frag_7,ML00009959,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.410247
34401,validation_extract,ML00010619_frag_0,ML00010619,,4,[4*][C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C,*[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:59.472826
34402,validation_extract,ML00010619_frag_1,ML00010619,,5,[5*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:59.473044
34403,validation_extract,ML00010619_frag_2,ML00010619,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.473233
34404,validation_extract,ML00010619_frag_3,ML00010619,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.473414
34405,validation_extract,ML00010619_frag_4,ML00010619,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:59.473592
34406,validation_extract,ML00010619_frag_5,ML00010619,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.473771
34407,validation_extract,ML00010619_frag_6,ML00010619,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.473946
34408,validation_extract,ML00010619_frag_7,ML00010619,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.474124
34409,validation_extract,ML00010619_frag_8,ML00010619,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.474300
34410,validation_extract,ML00010619_frag_9,ML00010619,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:59.474593
34411,validation_extract,ML00010619_frag_10,ML00010619,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.474848
34412,validation_extract,ML00010619_frag_11,ML00010619,,17,[17*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:59.475088
34413,validation_extract,ML00010619_frag_12,ML00010619,,18,[18*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.475292
34414,validation_extract,ML00009958_frag_0,ML00009958,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:58:59.623755
34415,validation_extract,ML00009958_frag_1,ML00009958,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.623982
34416,validation_extract,ML00009958_frag_2,ML00009958,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.624186
34417,validation_extract,ML00009958_frag_3,ML00009958,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.624542
34418,validation_extract,ML00009958_frag_4,ML00009958,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.624764
34419,validation_extract,ML00009958_frag_5,ML00009958,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:58:59.624941
34420,validation_extract,ML00009958_frag_6,ML00009958,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.625113
34421,validation_extract,ML00009958_frag_7,ML00009958,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.625515
34422,validation_extract,ML00009958_frag_8,ML00009958,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.625744
34423,validation_extract,ML00006484_frag_0,ML00006484,,3,[3*][C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1,*[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:58:59.712848
34424,validation_extract,ML00006484_frag_1,ML00006484,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:59.713132
34425,validation_extract,ML00006484_frag_2,ML00006484,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.713482
34426,validation_extract,ML00006484_frag_3,ML00006484,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.713705
34427,validation_extract,ML00006484_frag_4,ML00006484,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.713912
34428,validation_extract,ML00006484_frag_5,ML00006484,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:59.714143
34429,validation_extract,ML00006484_frag_6,ML00006484,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.714476
34430,validation_extract,ML00006484_frag_7,ML00006484,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.714857
34431,validation_extract,ML00006484_frag_8,ML00006484,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.715110
34432,validation_extract,ML00006484_frag_9,ML00006484,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:59.715561
34433,validation_extract,ML00007383_frag_0,ML00007383,,3,[3*]C=C(C)C/C=C\C,*C=C(C)C/C=C\C,True,1,True,SINGLE,2026-03-19 06:58:59.786532
34434,validation_extract,ML00007383_frag_1,ML00007383,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.786747
34435,validation_extract,ML00007383_frag_2,ML00007383,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.786908
34436,validation_extract,ML00007383_frag_3,ML00007383,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:58:59.787086
34437,validation_extract,ML00007383_frag_4,ML00007383,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.787305
34438,validation_extract,ML00007383_frag_5,ML00007383,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.787493
34439,validation_extract,ML00010982_frag_0,ML00010982,,3,[3*][C@H]1CCC[C@H]1C(=O)OCC#C,*[C@H]1CCC[C@H]1C(=O)OCC#C,True,1,True,SINGLE,2026-03-19 06:58:59.878879
34440,validation_extract,ML00010982_frag_1,ML00010982,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:58:59.879126
34441,validation_extract,ML00010982_frag_2,ML00010982,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.879530
34442,validation_extract,ML00010982_frag_3,ML00010982,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.879774
34443,validation_extract,ML00010982_frag_4,ML00010982,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.879960
34444,validation_extract,ML00010982_frag_5,ML00010982,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.880147
34445,validation_extract,ML00010982_frag_6,ML00010982,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.880490
34446,validation_extract,ML00010982_frag_7,ML00010982,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.880714
34447,validation_extract,ML00009294_frag_0,ML00009294,,3,[3*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:59.935020
34448,validation_extract,ML00009294_frag_1,ML00009294,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.935242
34449,validation_extract,ML00009294_frag_2,ML00009294,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.935585
34450,validation_extract,ML00009294_frag_3,ML00009294,,9,[9*]O[C@H]1OC(C)(C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O,*O[C@H]1OC(C)(C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:58:59.936019
34451,validation_extract,ML00009294_frag_4,ML00009294,,10,[10*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:58:59.936349
34452,validation_extract,ML00009294_frag_5,ML00009294,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.936563
34453,validation_extract,ML00009294_frag_6,ML00009294,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:58:59.936753
34454,validation_extract,ML00009294_frag_7,ML00009294,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:58:59.936934
34455,validation_extract,ML00009381_frag_0,ML00009381,,3,[3*][C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,*[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,True,1,True,SINGLE,2026-03-19 06:59:00.055518
34456,validation_extract,ML00009381_frag_1,ML00009381,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:59:00.055795
34457,validation_extract,ML00009381_frag_2,ML00009381,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.056026
34458,validation_extract,ML00009381_frag_3,ML00009381,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.056239
34459,validation_extract,ML00009381_frag_4,ML00009381,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.056448
34460,validation_extract,ML00009381_frag_5,ML00009381,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.056645
34461,validation_extract,ML00009381_frag_6,ML00009381,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.056844
34462,validation_extract,ML00009381_frag_7,ML00009381,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.057101
34463,validation_extract,ML00010522_frag_0,ML00010522,,3,[3*][C@@H]1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O,*[C@@H]1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O,True,1,True,SINGLE,2026-03-19 06:59:00.127696
34464,validation_extract,ML00010522_frag_1,ML00010522,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:59:00.127952
34465,validation_extract,ML00010522_frag_2,ML00010522,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.128163
34466,validation_extract,ML00010522_frag_3,ML00010522,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.128358
34467,validation_extract,ML00010522_frag_4,ML00010522,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.128547
34468,validation_extract,ML00010522_frag_5,ML00010522,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.128733
34469,validation_extract,ML00010522_frag_6,ML00010522,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.128915
34470,validation_extract,ML00010522_frag_7,ML00010522,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.129093
34471,validation_extract,ML00006409_frag_0,ML00006409,,3,[3*]C(C)C(O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](OC(N)=O)[C@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,*C(C)C(O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](OC(N)=O)[C@H](C)O2)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:59:00.196380
34472,validation_extract,ML00006409_frag_1,ML00006409,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:00.196642
34473,validation_extract,ML00006409_frag_2,ML00006409,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.196874
34474,validation_extract,ML00006409_frag_3,ML00006409,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.197090
34475,validation_extract,ML00006409_frag_4,ML00006409,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.197304
34476,validation_extract,ML00006409_frag_5,ML00006409,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:59:00.197522
34477,validation_extract,ML00006409_frag_6,ML00006409,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.197728
34478,validation_extract,ML00006409_frag_7,ML00006409,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.197932
34479,validation_extract,ML00006409_frag_8,ML00006409,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.198136
34480,validation_extract,ML00006409_frag_9,ML00006409,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:00.198351
34481,validation_extract,ML00002797_frag_0,ML00002797,,3,[3*][C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](/C=C/C)O1,*[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](/C=C/C)O1,True,1,True,SINGLE,2026-03-19 06:59:00.274922
34482,validation_extract,ML00002797_frag_1,ML00002797,,4,[4*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:00.275204
34483,validation_extract,ML00002797_frag_2,ML00002797,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.275425
34484,validation_extract,ML00002797_frag_3,ML00002797,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.275634
34485,validation_extract,ML00002797_frag_4,ML00002797,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.275841
34486,validation_extract,ML00002797_frag_5,ML00002797,,12,[12*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:59:00.276051
34487,validation_extract,ML00002797_frag_6,ML00002797,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.276256
34488,validation_extract,ML00002797_frag_7,ML00002797,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.276461
34489,validation_extract,ML00002797_frag_8,ML00002797,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.276661
34490,validation_extract,ML00002797_frag_9,ML00002797,,18,[18*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:00.276871
34491,validation_extract,ML00007678_frag_0,ML00007678,,3,[3*]C[C@H](C)C(=O)O,*C[C@H](C)C(=O)O,True,1,True,SINGLE,2026-03-19 06:59:00.337967
34492,validation_extract,ML00007678_frag_1,ML00007678,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:59:00.338189
34493,validation_extract,ML00007678_frag_2,ML00007678,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.338374
34494,validation_extract,ML00007678_frag_3,ML00007678,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.338543
34495,validation_extract,ML00007678_frag_4,ML00007678,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.338710
34496,validation_extract,ML00007678_frag_5,ML00007678,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.338877
34497,validation_extract,ML00007678_frag_6,ML00007678,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.339040
34498,validation_extract,ML00007678_frag_7,ML00007678,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.339198
34499,validation_extract,ML00009254_frag_0,ML00009254,,3,[3*][C@@H]1CCC[C@H]1C(=O)Sc1ccccc1,*[C@@H]1CCC[C@H]1C(=O)Sc1ccccc1,True,1,True,SINGLE,2026-03-19 06:59:00.386985
34500,validation_extract,ML00009254_frag_1,ML00009254,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:59:00.387207
34501,validation_extract,ML00009254_frag_2,ML00009254,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.387400
34502,validation_extract,ML00009254_frag_3,ML00009254,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.387581
34503,validation_extract,ML00009254_frag_4,ML00009254,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.387759
34504,validation_extract,ML00009254_frag_5,ML00009254,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.387938
34505,validation_extract,ML00009254_frag_6,ML00009254,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.388113
34506,validation_extract,ML00009254_frag_7,ML00009254,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.388286
34507,validation_extract,ML00010720_frag_0,ML00010720,,3,[3*][C@H]1CCC[C@H]1C(=O)SCCCC,*[C@H]1CCC[C@H]1C(=O)SCCCC,True,1,True,SINGLE,2026-03-19 06:59:00.442715
34508,validation_extract,ML00010720_frag_1,ML00010720,,8,[8*]C#N,*C#N,True,1,True,SINGLE,2026-03-19 06:59:00.442936
34509,validation_extract,ML00010720_frag_2,ML00010720,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.443120
34510,validation_extract,ML00010720_frag_3,ML00010720,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.443292
34511,validation_extract,ML00010720_frag_4,ML00010720,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.443462
34512,validation_extract,ML00010720_frag_5,ML00010720,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.443630
34513,validation_extract,ML00010720_frag_6,ML00010720,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.443797
34514,validation_extract,ML00010720_frag_7,ML00010720,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.443961
34515,validation_extract,ML00010326_frag_0,ML00010326,,3,[3*]/C(C)=C/c1csc(C)n1,*/C(C)=C/c1csc(C)n1,True,1,True,SINGLE,2026-03-19 06:59:00.509196
34516,validation_extract,ML00010326_frag_1,ML00010326,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.509396
34517,validation_extract,ML00010326_frag_2,ML00010326,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.509577
34518,validation_extract,ML00010326_frag_3,ML00010326,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.509746
34519,validation_extract,ML00010326_frag_4,ML00010326,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.509909
34520,validation_extract,ML00010326_frag_5,ML00010326,,15,[15*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:59:00.510073
34521,validation_extract,ML00010326_frag_6,ML00010326,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.510236
34522,validation_extract,ML00010326_frag_7,ML00010326,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.510396
34523,validation_extract,ML00007282_frag_0,ML00007282,,3,[3*]C=C(C)C/C=C/C,*C=C(C)C/C=C/C,True,1,True,SINGLE,2026-03-19 06:59:00.561603
34524,validation_extract,ML00007282_frag_1,ML00007282,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.561794
34525,validation_extract,ML00007282_frag_2,ML00007282,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.561959
34526,validation_extract,ML00007282_frag_3,ML00007282,,13,[13*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:00.562130
34527,validation_extract,ML00007282_frag_4,ML00007282,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.562289
34528,validation_extract,ML00007282_frag_5,ML00007282,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.562443
34529,validation_extract,ML00004750_frag_0,ML00004750,,3,[3*][C@@H](C)O,*[C@@H](C)O,True,1,True,SINGLE,2026-03-19 06:59:00.674026
34530,validation_extract,ML00004750_frag_1,ML00004750,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.674288
34531,validation_extract,ML00004750_frag_2,ML00004750,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.674531
34532,validation_extract,ML00004750_frag_3,ML00004750,,9,[9*]O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,*O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:00.674978
34533,validation_extract,ML00004750_frag_4,ML00004750,,10,[10*]CC,*CC,True,1,True,SINGLE,2026-03-19 06:59:00.675234
34534,validation_extract,ML00004750_frag_5,ML00004750,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:00.675467
34535,validation_extract,ML00004750_frag_6,ML00004750,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:00.675809
34536,validation_extract,ML00004750_frag_7,ML00004750,,18,[18*]O[C@H]1O[C@@H](C)[C@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@@H](O)[C@H]1OC,*O[C@H]1O[C@@H](C)[C@H](OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC)[C@@H](O)[C@H]1OC,True,1,True,SINGLE,2026-03-19 06:59:00.676461
34537,validation_extract,ML00009386_frag_0,ML00009386,,3,[3*]c1ccc(O)cc1,*c1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:59:01.937885
34538,validation_extract,ML00009386_frag_1,ML00009386,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:01.938163
34539,validation_extract,ML00009386_frag_2,ML00009386,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:01.938360
34540,validation_extract,ML00009386_frag_3,ML00009386,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:01.938553
34541,validation_extract,ML00009386_frag_4,ML00009386,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:01.938738
34542,validation_extract,ML00009385_frag_0,ML00009385,,3,[3*]c1ccc(O)cc1,*c1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:59:04.067032
34543,validation_extract,ML00009385_frag_1,ML00009385,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:04.067301
34544,validation_extract,ML00009385_frag_2,ML00009385,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:04.067511
34545,validation_extract,ML00009385_frag_3,ML00009385,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:04.067704
34546,validation_extract,ML00009385_frag_4,ML00009385,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:04.067896
34547,validation_extract,ML00009371_frag_0,ML00009371,,3,[3*]c1ccc(O)cc1,*c1ccc(O)cc1,True,1,True,SINGLE,2026-03-19 06:59:04.468490
34548,validation_extract,ML00009371_frag_1,ML00009371,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:04.468756
34549,validation_extract,ML00009371_frag_2,ML00009371,,13,[13*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:04.468949
34550,validation_extract,ML00009371_frag_3,ML00009371,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:04.469134
34551,validation_extract,ML00009371_frag_4,ML00009371,,17,[17*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:04.469314
34552,validation_extract,ML00003065_frag_0,ML00003065,,3,[3*]C[C@H](C)C[C@@H](O)/C=C(\C)CC(=C)C[C@H](O)[C@H](O)C[C@H]1O[C@@H](C[C@H](O)CCO)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O,*C[C@H](C)C[C@@H](O)/C=C(\C)CC(=C)C[C@H](O)[C@H](O)C[C@H]1O[C@@H](C[C@H](O)CCO)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:06.440912
34553,validation_extract,ML00003065_frag_1,ML00003065,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:06.441165
34554,validation_extract,ML00003065_frag_2,ML00003065,,16,[16*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:06.441391
34555,validation_extract,ML00003065_frag_3,ML00003065,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:06.441602
34556,validation_extract,ML00010717_frag_0,ML00010717,,3,[3*][C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,*[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,True,1,True,SINGLE,2026-03-19 06:59:08.091552
34557,validation_extract,ML00010717_frag_1,ML00010717,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.091793
34558,validation_extract,ML00010717_frag_2,ML00010717,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.091980
34559,validation_extract,ML00010717_frag_3,ML00010717,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.092154
34560,validation_extract,ML00010717_frag_4,ML00010717,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.092323
34561,validation_extract,ML00010717_frag_5,ML00010717,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.092492
34562,validation_extract,ML00010717_frag_6,ML00010717,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.092655
34563,validation_extract,ML00010717_frag_7,ML00010717,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.092814
34564,validation_extract,ML00009187_frag_0,ML00009187,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)CC(=C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)CC(=C)C,True,1,True,SINGLE,2026-03-19 06:59:08.150845
34565,validation_extract,ML00009187_frag_1,ML00009187,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.151053
34566,validation_extract,ML00009187_frag_2,ML00009187,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:08.151285
34567,validation_extract,ML00009187_frag_3,ML00009187,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.151465
34568,validation_extract,ML00009187_frag_4,ML00009187,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.151640
34569,validation_extract,ML00009267_frag_0,ML00009267,,3,[3*]COC,*COC,True,1,True,SINGLE,2026-03-19 06:59:08.353481
34570,validation_extract,ML00009267_frag_1,ML00009267,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:08.353716
34571,validation_extract,ML00009267_frag_2,ML00009267,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.353926
34572,validation_extract,ML00009267_frag_3,ML00009267,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.354120
34573,validation_extract,ML00009267_frag_4,ML00009267,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:08.354488
34574,validation_extract,ML00009267_frag_5,ML00009267,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.354692
34575,validation_extract,ML00009267_frag_6,ML00009267,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.354884
34576,validation_extract,ML00009267_frag_7,ML00009267,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.355068
34577,validation_extract,ML00009267_frag_8,ML00009267,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.355260
34578,validation_extract,ML00011010_frag_0,ML00011010,,3,[3*][C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,*[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,True,1,True,SINGLE,2026-03-19 06:59:08.456343
34579,validation_extract,ML00011010_frag_1,ML00011010,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.456624
34580,validation_extract,ML00011010_frag_2,ML00011010,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.456809
34581,validation_extract,ML00011010_frag_3,ML00011010,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.456986
34582,validation_extract,ML00011010_frag_4,ML00011010,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.457165
34583,validation_extract,ML00011010_frag_5,ML00011010,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.457320
34584,validation_extract,ML00011010_frag_6,ML00011010,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.457553
34585,validation_extract,ML00005811_frag_0,ML00005811,,3,[3*][C@@H](O)[C@]1(O)O[C@H](C[C@@H](O)COC)[C@H](C)[C@H](O)[C@H]1C,*[C@@H](O)[C@]1(O)O[C@H](C[C@@H](O)COC)[C@H](C)[C@H](O)[C@H]1C,True,1,True,SINGLE,2026-03-19 06:59:08.617409
34586,validation_extract,ML00005811_frag_1,ML00005811,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:08.617661
34587,validation_extract,ML00005811_frag_2,ML00005811,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.617885
34588,validation_extract,ML00005811_frag_3,ML00005811,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.618099
34589,validation_extract,ML00005811_frag_4,ML00005811,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:08.618464
34590,validation_extract,ML00005811_frag_5,ML00005811,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.618680
34591,validation_extract,ML00005811_frag_6,ML00005811,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.618893
34592,validation_extract,ML00005811_frag_7,ML00005811,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.619099
34593,validation_extract,ML00005811_frag_8,ML00005811,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.619301
34594,validation_extract,ML00009987_frag_0,ML00009987,,3,[3*]C[C@H](C)[C@H](C)O,*C[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:59:08.677807
34595,validation_extract,ML00009987_frag_1,ML00009987,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.677996
34596,validation_extract,ML00009987_frag_2,ML00009987,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.678173
34597,validation_extract,ML00009987_frag_3,ML00009987,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.678337
34598,validation_extract,ML00009987_frag_4,ML00009987,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:59:08.678506
34599,validation_extract,ML00009987_frag_5,ML00009987,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.678667
34600,validation_extract,ML00009987_frag_6,ML00009987,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.678834
34601,validation_extract,ML00009987_frag_7,ML00009987,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.678997
34602,validation_extract,ML00009987_frag_8,ML00009987,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.679154
34603,validation_extract,ML00009987_frag_9,ML00009987,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.679314
34604,validation_extract,ML00010697_frag_0,ML00010697,,3,[3*][C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,*[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,True,1,True,SINGLE,2026-03-19 06:59:08.729462
34605,validation_extract,ML00010697_frag_1,ML00010697,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.729656
34606,validation_extract,ML00010697_frag_2,ML00010697,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.729834
34607,validation_extract,ML00010697_frag_3,ML00010697,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.730004
34608,validation_extract,ML00010697_frag_4,ML00010697,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.730171
34609,validation_extract,ML00010697_frag_5,ML00010697,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.730340
34610,validation_extract,ML00010697_frag_6,ML00010697,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.730502
34611,validation_extract,ML00010697_frag_7,ML00010697,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.730663
34612,validation_extract,ML00006810_frag_0,ML00006810,,3,[3*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.832905
34613,validation_extract,ML00006810_frag_1,ML00006810,,7,[7*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.833081
34614,validation_extract,ML00011028_frag_0,ML00011028,,3,[3*][C@H]1O[C@@H]1[C@H](C)CCC,*[C@H]1O[C@@H]1[C@H](C)CCC,True,1,True,SINGLE,2026-03-19 06:59:08.905440
34615,validation_extract,ML00011028_frag_1,ML00011028,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.905640
34616,validation_extract,ML00011028_frag_2,ML00011028,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:08.905823
34617,validation_extract,ML00011028_frag_3,ML00011028,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.906001
34618,validation_extract,ML00011028_frag_4,ML00011028,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.906171
34619,validation_extract,ML00011028_frag_5,ML00011028,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:08.906339
34620,validation_extract,ML00011028_frag_6,ML00011028,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.906504
34621,validation_extract,ML00011028_frag_7,ML00011028,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.906668
34622,validation_extract,ML00011028_frag_8,ML00011028,,15,[15*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:08.906832
34623,validation_extract,ML00011028_frag_9,ML00011028,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.906999
34624,validation_extract,ML00010128_frag_0,ML00010128,,3,[3*]C=C[C@H]1O[C@@H]1C,*C=C[C@H]1O[C@@H]1C,True,1,True,SINGLE,2026-03-19 06:59:08.985786
34625,validation_extract,ML00010128_frag_1,ML00010128,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.986008
34626,validation_extract,ML00010128_frag_2,ML00010128,,5,[5*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:08.986197
34627,validation_extract,ML00010128_frag_3,ML00010128,,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:08.986390
34628,validation_extract,ML00010128_frag_4,ML00010128,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.986584
34629,validation_extract,ML00010128_frag_5,ML00010128,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.986774
34630,validation_extract,ML00010128_frag_6,ML00010128,,17,[17*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:59:08.987169
34631,validation_extract,ML00010128_frag_7,ML00010128,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.987382
34632,validation_extract,ML00010128_frag_8,ML00010128,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:08.987666
34633,validation_extract,ML00007382_frag_0,ML00007382,,3,[3*]COC,*COC,True,1,True,SINGLE,2026-03-19 06:59:09.058449
34634,validation_extract,ML00007382_frag_1,ML00007382,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:09.058756
34635,validation_extract,ML00007382_frag_2,ML00007382,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.058938
34636,validation_extract,ML00007382_frag_3,ML00007382,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.059112
34637,validation_extract,ML00007382_frag_4,ML00007382,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.059284
34638,validation_extract,ML00007382_frag_5,ML00007382,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.059522
34639,validation_extract,ML00007382_frag_6,ML00007382,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.059762
34640,validation_extract,ML00007382_frag_7,ML00007382,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.059937
34641,validation_extract,ML00007382_frag_8,ML00007382,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.060098
34642,validation_extract,ML00007155_frag_0,ML00007155,,3,[3*][C@H](C)/C=C(\C)C=O,*[C@H](C)/C=C(\C)C=O,True,1,True,SINGLE,2026-03-19 06:59:09.232670
34643,validation_extract,ML00007155_frag_1,ML00007155,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.232882
34644,validation_extract,ML00007155_frag_2,ML00007155,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:09.233100
34645,validation_extract,ML00007155_frag_3,ML00007155,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.233269
34646,validation_extract,ML00007155_frag_4,ML00007155,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.233425
34647,validation_extract,ML00007157_frag_0,ML00007157,,3,[3*][C@H](C)/C=C(\C)C=O,*[C@H](C)/C=C(\C)C=O,True,1,True,SINGLE,2026-03-19 06:59:09.325531
34648,validation_extract,ML00007157_frag_1,ML00007157,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.325728
34649,validation_extract,ML00007157_frag_2,ML00007157,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:09.325940
34650,validation_extract,ML00007157_frag_3,ML00007157,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.326112
34651,validation_extract,ML00007157_frag_4,ML00007157,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.326279
34652,validation_extract,ML00000828_frag_0,ML00000828,CHEMBL1915708,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)/C=C(/C)CC(=C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)/C=C(/C)CC(=C)C,True,1,True,SINGLE,2026-03-19 06:59:09.389193
34653,validation_extract,ML00000828_frag_1,ML00000828,CHEMBL1915708,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.389664
34654,validation_extract,ML00000828_frag_2,ML00000828,CHEMBL1915708,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:09.389905
34655,validation_extract,ML00000828_frag_3,ML00000828,CHEMBL1915708,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.390108
34656,validation_extract,ML00000828_frag_4,ML00000828,CHEMBL1915708,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.390303
34657,validation_extract,ML00010751_frag_0,ML00010751,,3,[3*][C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,*[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C,True,1,True,SINGLE,2026-03-19 06:59:09.439351
34658,validation_extract,ML00010751_frag_1,ML00010751,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.439699
34659,validation_extract,ML00010751_frag_2,ML00010751,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.439898
34660,validation_extract,ML00010751_frag_3,ML00010751,,9,[9*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.440081
34661,validation_extract,ML00010751_frag_4,ML00010751,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.440273
34662,validation_extract,ML00010751_frag_5,ML00010751,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.440603
34663,validation_extract,ML00010751_frag_6,ML00010751,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.440784
34664,validation_extract,ML00010751_frag_7,ML00010751,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.440960
34665,validation_extract,ML00009184_frag_0,ML00009184,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:09.528551
34666,validation_extract,ML00009184_frag_1,ML00009184,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.528788
34667,validation_extract,ML00009184_frag_2,ML00009184,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:09.529010
34668,validation_extract,ML00009184_frag_3,ML00009184,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.529207
34669,validation_extract,ML00009184_frag_4,ML00009184,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.529395
34670,validation_extract,ML00009802_frag_0,ML00009802,,3,[3*]C[C@H](O)[C@H](C)COCc1ccc(OC)cc1,*C[C@H](O)[C@H](C)COCc1ccc(OC)cc1,True,1,True,SINGLE,2026-03-19 06:59:09.619327
34671,validation_extract,ML00009802_frag_1,ML00009802,,7,[7*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:09.619572
34672,validation_extract,ML00009802_frag_2,ML00009802,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.619791
34673,validation_extract,ML00009802_frag_3,ML00009802,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.619984
34674,validation_extract,ML00009802_frag_4,ML00009802,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.620178
34675,validation_extract,ML00009802_frag_5,ML00009802,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.620369
34676,validation_extract,ML00009802_frag_6,ML00009802,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.620555
34677,validation_extract,ML00009802_frag_7,ML00009802,,19,[19*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.620738
34678,validation_extract,ML00009985_frag_0,ML00009985,,3,[3*]C[C@@H](C)[C@H](C)O,*C[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:59:09.700423
34679,validation_extract,ML00009985_frag_1,ML00009985,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.700617
34680,validation_extract,ML00009985_frag_2,ML00009985,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.700800
34681,validation_extract,ML00009985_frag_3,ML00009985,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.700962
34682,validation_extract,ML00009985_frag_4,ML00009985,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:59:09.701134
34683,validation_extract,ML00009985_frag_5,ML00009985,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.701298
34684,validation_extract,ML00009985_frag_6,ML00009985,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.701469
34685,validation_extract,ML00009985_frag_7,ML00009985,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.701805
34686,validation_extract,ML00009985_frag_8,ML00009985,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.701990
34687,validation_extract,ML00009985_frag_9,ML00009985,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.702164
34688,validation_extract,ML00001115_frag_0,ML00001115,CHEMBL1915711,3,[3*][C@H](C)/C=C(C)\C=C\NC(=O)C=C(C)C,*[C@H](C)/C=C(C)\C=C\NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:09.805517
34689,validation_extract,ML00001115_frag_1,ML00001115,CHEMBL1915711,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.805738
34690,validation_extract,ML00001115_frag_2,ML00001115,CHEMBL1915711,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:09.805979
34691,validation_extract,ML00001115_frag_3,ML00001115,CHEMBL1915711,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.806172
34692,validation_extract,ML00001115_frag_4,ML00001115,CHEMBL1915711,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.806374
34693,validation_extract,ML00005211_frag_0,ML00005211,,3,[3*][C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)C(C)O2)[C@H](C)[C@H](O)[C@H]1C,*[C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)C(C)O2)[C@H](C)[C@H](O)[C@H]1C,True,1,True,SINGLE,2026-03-19 06:59:09.856948
34694,validation_extract,ML00005211_frag_1,ML00005211,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:09.857252
34695,validation_extract,ML00005211_frag_2,ML00005211,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.857515
34696,validation_extract,ML00005211_frag_3,ML00005211,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.857779
34697,validation_extract,ML00005211_frag_4,ML00005211,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:09.858190
34698,validation_extract,ML00005211_frag_5,ML00005211,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.858463
34699,validation_extract,ML00005211_frag_6,ML00005211,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.858882
34700,validation_extract,ML00005211_frag_7,ML00005211,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.859170
34701,validation_extract,ML00005211_frag_8,ML00005211,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.859419
34702,validation_extract,ML00009914_frag_0,ML00009914,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)/C=C(/C)CC(=C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)/C=C(/C)CC(=C)C,True,1,True,SINGLE,2026-03-19 06:59:09.910229
34703,validation_extract,ML00009914_frag_1,ML00009914,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:09.910440
34704,validation_extract,ML00009914_frag_2,ML00009914,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:09.910671
34705,validation_extract,ML00009914_frag_3,ML00009914,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.910857
34706,validation_extract,ML00009914_frag_4,ML00009914,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:09.911039
34707,validation_extract,ML00009183_frag_0,ML00009183,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:10.035148
34708,validation_extract,ML00009183_frag_1,ML00009183,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.035355
34709,validation_extract,ML00009183_frag_2,ML00009183,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:10.035577
34710,validation_extract,ML00009183_frag_3,ML00009183,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.035757
34711,validation_extract,ML00009183_frag_4,ML00009183,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.035941
34712,validation_extract,ML00009915_frag_0,ML00009915,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)/C=C(/C)CC(=C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)/C=C(/C)CC(=C)C,True,1,True,SINGLE,2026-03-19 06:59:10.138566
34713,validation_extract,ML00009915_frag_1,ML00009915,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.138775
34714,validation_extract,ML00009915_frag_2,ML00009915,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:10.139005
34715,validation_extract,ML00009915_frag_3,ML00009915,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.139187
34716,validation_extract,ML00009915_frag_4,ML00009915,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.139370
34717,validation_extract,ML00005812_frag_0,ML00005812,,3,[3*]C[C@]1(O)O[C@H](C[C@@H](O)COC)[C@H](C)[C@H](O)[C@H]1C,*C[C@]1(O)O[C@H](C[C@@H](O)COC)[C@H](C)[C@H](O)[C@H]1C,True,1,True,SINGLE,2026-03-19 06:59:10.193862
34718,validation_extract,ML00005812_frag_1,ML00005812,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:10.194107
34719,validation_extract,ML00005812_frag_2,ML00005812,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.194326
34720,validation_extract,ML00005812_frag_3,ML00005812,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:10.194688
34721,validation_extract,ML00005812_frag_4,ML00005812,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.194899
34722,validation_extract,ML00005812_frag_5,ML00005812,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.195103
34723,validation_extract,ML00005812_frag_6,ML00005812,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.195308
34724,validation_extract,ML00005812_frag_7,ML00005812,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.195506
34725,validation_extract,ML00009188_frag_0,ML00009188,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:10.311176
34726,validation_extract,ML00009188_frag_1,ML00009188,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.311403
34727,validation_extract,ML00009188_frag_2,ML00009188,,12,[12*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:10.311795
34728,validation_extract,ML00009188_frag_3,ML00009188,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.311990
34729,validation_extract,ML00009188_frag_4,ML00009188,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.312162
34730,validation_extract,ML00009984_frag_0,ML00009984,,3,[3*]C[C@H](C)[C@H](C)O,*C[C@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:59:10.353572
34731,validation_extract,ML00009984_frag_1,ML00009984,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.353807
34732,validation_extract,ML00009984_frag_2,ML00009984,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.353980
34733,validation_extract,ML00009984_frag_3,ML00009984,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.354141
34734,validation_extract,ML00009984_frag_4,ML00009984,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:59:10.354319
34735,validation_extract,ML00009984_frag_5,ML00009984,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.354600
34736,validation_extract,ML00009984_frag_6,ML00009984,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.354772
34737,validation_extract,ML00009984_frag_7,ML00009984,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.354933
34738,validation_extract,ML00009984_frag_8,ML00009984,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.355099
34739,validation_extract,ML00009984_frag_9,ML00009984,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.355267
34740,validation_extract,ML00009185_frag_0,ML00009185,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:10.483011
34741,validation_extract,ML00009185_frag_1,ML00009185,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.483222
34742,validation_extract,ML00009185_frag_2,ML00009185,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:10.483592
34743,validation_extract,ML00009185_frag_3,ML00009185,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.483798
34744,validation_extract,ML00009185_frag_4,ML00009185,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.483976
34745,validation_extract,ML00007156_frag_0,ML00007156,,3,[3*][C@H](C)/C=C(\C)C=O,*[C@H](C)/C=C(\C)C=O,True,1,True,SINGLE,2026-03-19 06:59:10.530981
34746,validation_extract,ML00007156_frag_1,ML00007156,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.531204
34747,validation_extract,ML00007156_frag_2,ML00007156,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:10.531432
34748,validation_extract,ML00007156_frag_3,ML00007156,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.531686
34749,validation_extract,ML00007156_frag_4,ML00007156,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.531851
34750,validation_extract,ML00009986_frag_0,ML00009986,,3,[3*]C[C@@H](C)[C@H](C)O,*C[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:59:10.574102
34751,validation_extract,ML00009986_frag_1,ML00009986,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.574352
34752,validation_extract,ML00009986_frag_2,ML00009986,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.574665
34753,validation_extract,ML00009986_frag_3,ML00009986,,8,[8*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.574890
34754,validation_extract,ML00009986_frag_4,ML00009986,,9,[9*]=O,*=O,True,1,True,DOUBLE,2026-03-19 06:59:10.575077
34755,validation_extract,ML00009986_frag_5,ML00009986,,11,[11*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.575259
34756,validation_extract,ML00009986_frag_6,ML00009986,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.575451
34757,validation_extract,ML00009986_frag_7,ML00009986,,17,[17*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.575736
34758,validation_extract,ML00009986_frag_8,ML00009986,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.575904
34759,validation_extract,ML00009986_frag_9,ML00009986,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.576062
34760,validation_extract,ML00001116_frag_0,ML00001116,CHEMBL1915710,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)CC(=C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)CC(=C)C,True,1,True,SINGLE,2026-03-19 06:59:10.633147
34761,validation_extract,ML00001116_frag_1,ML00001116,CHEMBL1915710,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.633362
34762,validation_extract,ML00001116_frag_2,ML00001116,CHEMBL1915710,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:10.633747
34763,validation_extract,ML00001116_frag_3,ML00001116,CHEMBL1915710,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.633950
34764,validation_extract,ML00001116_frag_4,ML00001116,CHEMBL1915710,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.634129
34765,validation_extract,ML00010580_frag_0,ML00010580,,3,[3*]CCC(=C)[C@@H](C)[C@H](C)O,*CCC(=C)[C@@H](C)[C@H](C)O,True,1,True,SINGLE,2026-03-19 06:59:10.714725
34766,validation_extract,ML00010580_frag_1,ML00010580,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.714972
34767,validation_extract,ML00010580_frag_2,ML00010580,,8,[8*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:10.715143
34768,validation_extract,ML00010580_frag_3,ML00010580,,9,[9*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.715330
34769,validation_extract,ML00010580_frag_4,ML00010580,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.715619
34770,validation_extract,ML00010580_frag_5,ML00010580,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.715837
34771,validation_extract,ML00010580_frag_6,ML00010580,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.716013
34772,validation_extract,ML00010580_frag_7,ML00010580,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.716185
34773,validation_extract,ML00010580_frag_8,ML00010580,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.716366
34774,validation_extract,ML00010878_frag_0,ML00010878,,3,[3*]CCCC(=O)CC,*CCCC(=O)CC,True,1,True,SINGLE,2026-03-19 06:59:10.772384
34775,validation_extract,ML00010878_frag_1,ML00010878,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.772574
34776,validation_extract,ML00010878_frag_2,ML00010878,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.772745
34777,validation_extract,ML00010878_frag_3,ML00010878,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.772911
34778,validation_extract,ML00010878_frag_4,ML00010878,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.773071
34779,validation_extract,ML00010878_frag_5,ML00010878,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.773229
34780,validation_extract,ML00010878_frag_6,ML00010878,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.773386
34781,validation_extract,ML00010878_frag_7,ML00010878,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.773542
34782,validation_extract,ML00010878_frag_8,ML00010878,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.773697
34783,validation_extract,ML00010785_frag_0,ML00010785,,3,[3*]CCC[C@@H](O)CC,*CCC[C@@H](O)CC,True,1,True,SINGLE,2026-03-19 06:59:10.882236
34784,validation_extract,ML00010785_frag_1,ML00010785,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.882426
34785,validation_extract,ML00010785_frag_2,ML00010785,,6,[6*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.882601
34786,validation_extract,ML00010785_frag_3,ML00010785,,8,[8*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.882769
34787,validation_extract,ML00010785_frag_4,ML00010785,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.882934
34788,validation_extract,ML00010785_frag_5,ML00010785,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.883097
34789,validation_extract,ML00010785_frag_6,ML00010785,,12,[12*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.883257
34790,validation_extract,ML00010785_frag_7,ML00010785,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.883416
34791,validation_extract,ML00010785_frag_8,ML00010785,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.883578
34792,validation_extract,ML00005212_frag_0,ML00005212,,3,[3*][C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)OC2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C,*[C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)OC2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C,True,1,True,SINGLE,2026-03-19 06:59:10.947660
34793,validation_extract,ML00005212_frag_1,ML00005212,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:10.947964
34794,validation_extract,ML00005212_frag_2,ML00005212,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:10.948233
34795,validation_extract,ML00005212_frag_3,ML00005212,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.948492
34796,validation_extract,ML00005212_frag_4,ML00005212,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:10.948912
34797,validation_extract,ML00005212_frag_5,ML00005212,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.949169
34798,validation_extract,ML00005212_frag_6,ML00005212,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.949420
34799,validation_extract,ML00005212_frag_7,ML00005212,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.949672
34800,validation_extract,ML00005212_frag_8,ML00005212,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:10.949928
34801,validation_extract,ML00005213_frag_0,ML00005213,,3,[3*][C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C,*[C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C,True,1,True,SINGLE,2026-03-19 06:59:11.048705
34802,validation_extract,ML00005213_frag_1,ML00005213,,5,[5*]OC,*OC,True,1,True,SINGLE,2026-03-19 06:59:11.049009
34803,validation_extract,ML00005213_frag_2,ML00005213,,6,[6*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.049277
34804,validation_extract,ML00005213_frag_3,ML00005213,,10,[10*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.049540
34805,validation_extract,ML00005213_frag_4,ML00005213,,13,[13*]O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,*O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]1O,True,1,True,SINGLE,2026-03-19 06:59:11.049955
34806,validation_extract,ML00005213_frag_5,ML00005213,,14,[14*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.050212
34807,validation_extract,ML00005213_frag_6,ML00005213,,16,[16*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.050463
34808,validation_extract,ML00005213_frag_7,ML00005213,,18,[18*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.050713
34809,validation_extract,ML00005213_frag_8,ML00005213,,20,[20*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.050962
34810,validation_extract,ML00009186_frag_0,ML00009186,,3,[3*][C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,*[C@H](C)/C=C(C)/C=C/NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:11.151048
34811,validation_extract,ML00009186_frag_1,ML00009186,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.151251
34812,validation_extract,ML00009186_frag_2,ML00009186,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:11.151477
34813,validation_extract,ML00009186_frag_3,ML00009186,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.151652
34814,validation_extract,ML00009186_frag_4,ML00009186,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.151828
34815,validation_extract,ML00009182_frag_0,ML00009182,,3,[3*][C@H](C)/C=C(C)\C=C\NC(=O)C=C(C)C,*[C@H](C)/C=C(C)\C=C\NC(=O)C=C(C)C,True,1,True,SINGLE,2026-03-19 06:59:11.190337
34816,validation_extract,ML00009182_frag_1,ML00009182,,5,[5*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.190764
34817,validation_extract,ML00009182_frag_2,ML00009182,,11,[11*]OC(N)=O,*OC(N)=O,True,1,True,SINGLE,2026-03-19 06:59:11.191017
34818,validation_extract,ML00009182_frag_3,ML00009182,,12,[12*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.191200
34819,validation_extract,ML00009182_frag_4,ML00009182,,15,[15*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.191386
34820,validation_extract,ML00011029_frag_0,ML00011029,,3,[3*][C@@H]1O[C@H]1[C@@H](C)CCC,*[C@@H]1O[C@H]1[C@@H](C)CCC,True,1,True,SINGLE,2026-03-19 06:59:11.240292
34821,validation_extract,ML00011029_frag_1,ML00011029,,4,[4*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.240791
34822,validation_extract,ML00011029_frag_2,ML00011029,,6,[6*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:11.241018
34823,validation_extract,ML00011029_frag_3,ML00011029,,10,[10*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.241206
34824,validation_extract,ML00011029_frag_4,ML00011029,,11,[11*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.241390
34825,validation_extract,ML00011029_frag_5,ML00011029,,12,[12*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:11.241665
34826,validation_extract,ML00011029_frag_6,ML00011029,,13,[13*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.241843
34827,validation_extract,ML00011029_frag_7,ML00011029,,14,[14*]O,*O,True,1,True,SINGLE,2026-03-19 06:59:11.242002
34828,validation_extract,ML00011029_frag_8,ML00011029,,15,[15*]=C,*=C,True,1,True,DOUBLE,2026-03-19 06:59:11.242170
34829,validation_extract,ML00011029_frag_9,ML00011029,,19,[19*]C,*C,True,1,True,SINGLE,2026-03-19 06:59:11.242344