macrolactone-toolkit/validation_output/fragment_library.csv at main

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lingyuzeng 8071a141ee feat(validation): archive key result assets

Keep key validation outputs and analysis tables tracked directly,
package analysis plot PNGs into a small tar.gz backup, and add
analysis scripts plus tests so the stored results remain
reproducible without flooding git with large image trees.

2026-03-19 21:34:27 +08:00

4.2 MiB

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1	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
2	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
3	2	validation_extract	ML00007255_frag_1	ML00007255		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.450173
4	3	validation_extract	ML00007255_frag_2	ML00007255		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.450347
5	4	validation_extract	ML00007255_frag_3	ML00007255		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:43.450524
6	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
7	6	validation_extract	ML00007357_frag_1	ML00007357		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.490850
8	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
9	8	validation_extract	ML00010831_frag_1	ML00010831		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.518785
10	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
11	10	validation_extract	ML00010831_frag_3	ML00010831		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.519459
12	11	validation_extract	ML00010831_frag_4	ML00010831		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.519637
13	12	validation_extract	ML00010831_frag_5	ML00010831		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.519834
14	13	validation_extract	ML00008247_frag_0	ML00008247		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.565046
15	14	validation_extract	ML00008247_frag_1	ML00008247		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.565211
16	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
17	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
18	17	validation_extract	ML00007684_frag_2	ML00007684		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.590949
19	18	validation_extract	ML00007684_frag_3	ML00007684		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.591112
20	19	validation_extract	ML00006968_frag_0	ML00006968		3	[3*]c1ccccc1	*c1ccccc1	True	1	True	SINGLE	2026-03-19 06:54:43.623952
21	20	validation_extract	ML00006968_frag_1	ML00006968		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.624132
22	21	validation_extract	ML00006968_frag_2	ML00006968		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:43.624298
23	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
24	23	validation_extract	ML00007479_frag_1	ML00007479		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.667444
25	24	validation_extract	ML00008365_frag_0	ML00008365		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.693071
26	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
27	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
28	27	validation_extract	ML00006911_frag_2	ML00006911		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.743905
29	28	validation_extract	ML00006911_frag_3	ML00006911		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.744060
30	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
31	30	validation_extract	ML00007454_frag_1	ML00007454		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.788823
32	31	validation_extract	ML00007454_frag_2	ML00007454		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.789032
33	32	validation_extract	ML00008082_frag_0	ML00008082		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.833524
34	33	validation_extract	ML00008082_frag_1	ML00008082		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.833727
35	34	validation_extract	ML00008082_frag_2	ML00008082		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:43.833913
36	35	validation_extract	ML00008082_frag_3	ML00008082		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.834065
37	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
38	37	validation_extract	ML00010723_frag_1	ML00010723		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.882345
39	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
40	39	validation_extract	ML00010723_frag_3	ML00010723		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.882762
41	40	validation_extract	ML00010723_frag_4	ML00010723		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.882948
42	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
43	42	validation_extract	ML00008198_frag_0	ML00008198		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.923273
44	43	validation_extract	ML00008198_frag_1	ML00008198		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.923435
45	44	validation_extract	ML00008198_frag_2	ML00008198		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:43.923583
46	45	validation_extract	ML00008211_frag_0	ML00008211		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:43.964930
47	46	validation_extract	ML00008211_frag_1	ML00008211		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:43.965105
48	47	validation_extract	ML00008211_frag_2	ML00008211		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:43.965267
49	48	validation_extract	ML00008211_frag_3	ML00008211		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:43.965421
50	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
51	50	validation_extract	ML00010905_frag_1	ML00010905		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.019722
52	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
53	52	validation_extract	ML00010905_frag_3	ML00010905		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.020191
54	53	validation_extract	ML00010905_frag_4	ML00010905		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.020473
55	54	validation_extract	ML00010905_frag_5	ML00010905		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.020662
56	55	validation_extract	ML00010905_frag_6	ML00010905		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.020848
57	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
58	57	validation_extract	ML00007359_frag_1	ML00007359		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.085464
59	58	validation_extract	ML00007359_frag_2	ML00007359		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.085706
60	59	validation_extract	ML00007359_frag_3	ML00007359		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.085887
61	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
62	61	validation_extract	ML00009978_frag_1	ML00009978		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.138528
63	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
64	63	validation_extract	ML00009978_frag_3	ML00009978		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.138929
65	64	validation_extract	ML00009978_frag_4	ML00009978		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.139086
66	65	validation_extract	ML00009978_frag_5	ML00009978		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.139256
67	66	validation_extract	ML00007833_frag_0	ML00007833		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:44.179504
68	67	validation_extract	ML00007833_frag_1	ML00007833		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.179691
69	68	validation_extract	ML00007833_frag_2	ML00007833		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.179849
70	69	validation_extract	ML00007833_frag_3	ML00007833		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.180012
71	70	validation_extract	ML00007833_frag_4	ML00007833		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.180166
72	71	validation_extract	ML00007833_frag_5	ML00007833		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.180317
73	72	validation_extract	ML00007833_frag_6	ML00007833		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.180463
74	73	validation_extract	ML00007833_frag_7	ML00007833		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.180605
75	74	validation_extract	ML00002638_frag_0	ML00002638		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:44.225912
76	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
77	76	validation_extract	ML00002638_frag_2	ML00002638		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.226547
78	77	validation_extract	ML00002638_frag_3	ML00002638		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.226763
79	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
80	79	validation_extract	ML00002272_frag_1	ML00002272		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.289636
81	80	validation_extract	ML00002272_frag_2	ML00002272		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.289836
82	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
83	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
84	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
85	84	validation_extract	ML00002341_frag_2	ML00002341		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.337363
86	85	validation_extract	ML00002341_frag_3	ML00002341		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.337591
87	86	validation_extract	ML00008555_frag_0	ML00008555		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.412834
88	87	validation_extract	ML00008372_frag_0	ML00008372		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.454301
89	88	validation_extract	ML00008110_frag_0	ML00008110		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.475291
90	89	validation_extract	ML00008110_frag_1	ML00008110		5	[5*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:44.475462
91	90	validation_extract	ML00008110_frag_2	ML00008110		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.475622
92	91	validation_extract	ML00008110_frag_3	ML00008110		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.475774
93	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
94	93	validation_extract	ML00010832_frag_1	ML00010832		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.514071
95	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
96	95	validation_extract	ML00010832_frag_3	ML00010832		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.514431
97	96	validation_extract	ML00010832_frag_4	ML00010832		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.514591
98	97	validation_extract	ML00010832_frag_5	ML00010832		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.514761
99	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
100	99	validation_extract	ML00007829_frag_1	ML00007829		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.562661
101	100	validation_extract	ML00007829_frag_2	ML00007829		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.562822
102	101	validation_extract	ML00007829_frag_3	ML00007829		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.562980
103	102	validation_extract	ML00007829_frag_4	ML00007829		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.563121
104	103	validation_extract	ML00007829_frag_5	ML00007829		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.563265
105	104	validation_extract	ML00007829_frag_6	ML00007829		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.563403
106	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
107	106	validation_extract	ML00009042_frag_1	ML00009042		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.631531
108	107	validation_extract	ML00009042_frag_2	ML00009042		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.631744
109	108	validation_extract	ML00009042_frag_3	ML00009042		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.631954
110	109	validation_extract	ML00004283_frag_0	ML00004283		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.712620
111	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
112	111	validation_extract	ML00004283_frag_2	ML00004283		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.713222
113	112	validation_extract	ML00004283_frag_3	ML00004283		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:44.713440
114	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
115	114	validation_extract	ML00010760_frag_1	ML00010760		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.823123
116	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
117	116	validation_extract	ML00010760_frag_3	ML00010760		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.823519
118	117	validation_extract	ML00010760_frag_4	ML00010760		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.823689
119	118	validation_extract	ML00010760_frag_5	ML00010760		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.823864
120	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
121	120	validation_extract	ML00007378_frag_1	ML00007378		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.863156
122	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
123	122	validation_extract	ML00007378_frag_3	ML00007378		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.863572
124	123	validation_extract	ML00007378_frag_4	ML00007378		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.863746
125	124	validation_extract	ML00007378_frag_5	ML00007378		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.863924
126	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
127	126	validation_extract	ML00010904_frag_1	ML00010904		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.916014
128	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
129	128	validation_extract	ML00010904_frag_3	ML00010904		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.916415
130	129	validation_extract	ML00010904_frag_4	ML00010904		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.916583
131	130	validation_extract	ML00010904_frag_5	ML00010904		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.916755
132	131	validation_extract	ML00010145_frag_0	ML00010145		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:44.967784
133	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
134	133	validation_extract	ML00002069_frag_1	ML00002069	CHEMBL3623739	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:44.996007
135	134	validation_extract	ML00002129_frag_0	ML00002129	CHEMBL1669768	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.038117
136	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
137	136	validation_extract	ML00007427_frag_1	ML00007427		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.081252
138	137	validation_extract	ML00007427_frag_2	ML00007427		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.081411
139	138	validation_extract	ML00008195_frag_0	ML00008195		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.117527
140	139	validation_extract	ML00008195_frag_1	ML00008195		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.117709
141	140	validation_extract	ML00008195_frag_2	ML00008195		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.117880
142	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
143	142	validation_extract	ML00010273_frag_1	ML00010273		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.153216
144	143	validation_extract	ML00010273_frag_2	ML00010273		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.153397
145	144	validation_extract	ML00010273_frag_3	ML00010273		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.153573
146	145	validation_extract	ML00010273_frag_4	ML00010273		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.153747
147	146	validation_extract	ML00010273_frag_5	ML00010273		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.153904
148	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
149	148	validation_extract	ML00010903_frag_1	ML00010903		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.212686
150	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
151	150	validation_extract	ML00010903_frag_3	ML00010903		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.213109
152	151	validation_extract	ML00010903_frag_4	ML00010903		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.213289
153	152	validation_extract	ML00010903_frag_5	ML00010903		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.213470
154	153	validation_extract	ML00008557_frag_0	ML00008557		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.253416
155	154	validation_extract	ML00007531_frag_0	ML00007531		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:45.283210
156	155	validation_extract	ML00007531_frag_1	ML00007531		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.283409
157	156	validation_extract	ML00007531_frag_2	ML00007531		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.283580
158	157	validation_extract	ML00007531_frag_3	ML00007531		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.283752
159	158	validation_extract	ML00007531_frag_4	ML00007531		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.283916
160	159	validation_extract	ML00007531_frag_5	ML00007531		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.284076
161	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
162	161	validation_extract	ML00007531_frag_7	ML00007531		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.284592
163	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
164	163	validation_extract	ML00002795_frag_0	ML00002795		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:45.367244
165	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
166	165	validation_extract	ML00002795_frag_2	ML00002795		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.367867
167	166	validation_extract	ML00002795_frag_3	ML00002795		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.368085
168	167	validation_extract	ML00007542_frag_0	ML00007542		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:45.401704
169	168	validation_extract	ML00007542_frag_1	ML00007542		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.401886
170	169	validation_extract	ML00007542_frag_2	ML00007542		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.402073
171	170	validation_extract	ML00007542_frag_3	ML00007542		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.402250
172	171	validation_extract	ML00007542_frag_4	ML00007542		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.402679
173	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
174	173	validation_extract	ML00007542_frag_6	ML00007542		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.403216
175	174	validation_extract	ML00007794_frag_0	ML00007794		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.481912
176	175	validation_extract	ML00007794_frag_1	ML00007794		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.482061
177	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
178	177	validation_extract	ML00002692_frag_1	ML00002692		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.513449
179	178	validation_extract	ML00002692_frag_2	ML00002692		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.513671
180	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
181	180	validation_extract	ML00002404_frag_0	ML00002404		3	[3*]C1CC1	*C1CC1	True	1	True	SINGLE	2026-03-19 06:54:45.560235
182	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
183	182	validation_extract	ML00002404_frag_2	ML00002404		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.560892
184	183	validation_extract	ML00002404_frag_3	ML00002404		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.561126
185	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
186	185	validation_extract	ML00010205_frag_1	ML00010205		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.594709
187	186	validation_extract	ML00010205_frag_2	ML00010205		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.594896
188	187	validation_extract	ML00010205_frag_3	ML00010205		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.595078
189	188	validation_extract	ML00010205_frag_4	ML00010205		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.595262
190	189	validation_extract	ML00010205_frag_5	ML00010205		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.595434
191	190	validation_extract	ML00002723_frag_0	ML00002723		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:45.676269
192	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
193	192	validation_extract	ML00002723_frag_2	ML00002723		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.676912
194	193	validation_extract	ML00002723_frag_3	ML00002723		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.677133
195	194	validation_extract	ML00010191_frag_0	ML00010191		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.717373
196	195	validation_extract	ML00002787_frag_0	ML00002787		3	[3*]c1ccoc1	*c1ccoc1	True	1	True	SINGLE	2026-03-19 06:54:45.759013
197	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
198	197	validation_extract	ML00002787_frag_2	ML00002787		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.759658
199	198	validation_extract	ML00002787_frag_3	ML00002787		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.759878
200	199	validation_extract	ML00008500_frag_0	ML00008500		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.813158
201	200	validation_extract	ML00008500_frag_1	ML00008500		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.813430
202	201	validation_extract	ML00008207_frag_0	ML00008207		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.854677
203	202	validation_extract	ML00008207_frag_1	ML00008207		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.854868
204	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
205	204	validation_extract	ML00009043_frag_1	ML00009043		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.880954
206	205	validation_extract	ML00009043_frag_2	ML00009043		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.881151
207	206	validation_extract	ML00009043_frag_3	ML00009043		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.881349
208	207	validation_extract	ML00008068_frag_0	ML00008068		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.926276
209	208	validation_extract	ML00008068_frag_1	ML00008068		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.926449
210	209	validation_extract	ML00008068_frag_2	ML00008068		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:45.926594
211	210	validation_extract	ML00008068_frag_3	ML00008068		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.926746
212	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
213	212	validation_extract	ML00007556_frag_1	ML00007556		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.959093
214	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
215	214	validation_extract	ML00007556_frag_3	ML00007556		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.959481
216	215	validation_extract	ML00007556_frag_4	ML00007556		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.959663
217	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
218	217	validation_extract	ML00010835_frag_1	ML00010835		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.996351
219	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
220	219	validation_extract	ML00010835_frag_3	ML00010835		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:45.996777
221	220	validation_extract	ML00010835_frag_4	ML00010835		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.996957
222	221	validation_extract	ML00010835_frag_5	ML00010835		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:45.997135
223	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
224	223	validation_extract	ML00009979_frag_1	ML00009979		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.059131
225	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
226	225	validation_extract	ML00009979_frag_3	ML00009979		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.059539
227	226	validation_extract	ML00009979_frag_4	ML00009979		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.059706
228	227	validation_extract	ML00009979_frag_5	ML00009979		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.059875
229	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
230	229	validation_extract	ML00010861_frag_1	ML00010861		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.121388
231	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
232	231	validation_extract	ML00010861_frag_3	ML00010861		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.121792
233	232	validation_extract	ML00010861_frag_4	ML00010861		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.121968
234	233	validation_extract	ML00010861_frag_5	ML00010861		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.122143
235	234	validation_extract	ML00006691_frag_0	ML00006691		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.188438
236	235	validation_extract	ML00006691_frag_1	ML00006691		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.188640
237	236	validation_extract	ML00007789_frag_0	ML00007789		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.244196
238	237	validation_extract	ML00007789_frag_1	ML00007789		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.244370
239	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
240	239	validation_extract	ML00000322_frag_1	ML00000322	CHEMBL4062982	6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.282085
241	240	validation_extract	ML00000322_frag_2	ML00000322	CHEMBL4062982	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.282291
242	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
243	242	validation_extract	ML00008217_frag_0	ML00008217		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.322737
244	243	validation_extract	ML00008217_frag_1	ML00008217		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.322911
245	244	validation_extract	ML00008217_frag_2	ML00008217		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.323077
246	245	validation_extract	ML00007813_frag_0	ML00007813		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:46.351814
247	246	validation_extract	ML00007813_frag_1	ML00007813		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.351985
248	247	validation_extract	ML00007813_frag_2	ML00007813		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.352208
249	248	validation_extract	ML00007813_frag_3	ML00007813		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.352569
250	249	validation_extract	ML00007813_frag_4	ML00007813		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.352769
251	250	validation_extract	ML00007813_frag_5	ML00007813		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.352925
252	251	validation_extract	ML00007813_frag_6	ML00007813		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.353074
253	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
254	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
255	254	validation_extract	ML00010105_frag_1	ML00010105		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.415626
256	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
257	256	validation_extract	ML00010105_frag_3	ML00010105		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.416071
258	257	validation_extract	ML00002807_frag_0	ML00002807		3	[3*]C1CC1	*C1CC1	True	1	True	SINGLE	2026-03-19 06:54:46.457093
259	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
260	259	validation_extract	ML00002807_frag_2	ML00002807		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.457774
261	260	validation_extract	ML00002807_frag_3	ML00002807		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.457995
262	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
263	262	validation_extract	ML00005329_frag_1	ML00005329		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.502017
264	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
265	264	validation_extract	ML00005329_frag_3	ML00005329		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.504107
266	265	validation_extract	ML00005329_frag_4	ML00005329		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.504678
267	266	validation_extract	ML00005329_frag_5	ML00005329		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.504974
268	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
269	268	validation_extract	ML00009977_frag_1	ML00009977		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.558955
270	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
271	270	validation_extract	ML00009977_frag_3	ML00009977		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.559370
272	271	validation_extract	ML00009977_frag_4	ML00009977		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.559546
273	272	validation_extract	ML00009977_frag_5	ML00009977		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.559718
274	273	validation_extract	ML00001056_frag_0	ML00001056	CHEMBL3400935	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.653266
275	274	validation_extract	ML00001056_frag_1	ML00001056	CHEMBL3400935	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.653471
276	275	validation_extract	ML00001056_frag_2	ML00001056	CHEMBL3400935	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.653649
277	276	validation_extract	ML00001056_frag_3	ML00001056	CHEMBL3400935	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.653816
278	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
279	278	validation_extract	ML00006676_frag_1	ML00006676		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.714990
280	279	validation_extract	ML00002350_frag_0	ML00002350		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:46.776144
281	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
282	281	validation_extract	ML00002350_frag_2	ML00002350		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.776783
283	282	validation_extract	ML00002350_frag_3	ML00002350		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.777011
284	283	validation_extract	ML00008204_frag_0	ML00008204		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.810987
285	284	validation_extract	ML00008204_frag_1	ML00008204		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.811183
286	285	validation_extract	ML00008206_frag_0	ML00008206		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.838306
287	286	validation_extract	ML00008206_frag_1	ML00008206		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.838495
288	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
289	288	validation_extract	ML00007658_frag_1	ML00007658		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.900745
290	289	validation_extract	ML00007658_frag_2	ML00007658		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.900915
291	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
292	291	validation_extract	ML00007360_frag_1	ML00007360		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.937272
293	292	validation_extract	ML00007360_frag_2	ML00007360		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.937486
294	293	validation_extract	ML00007360_frag_3	ML00007360		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.937668
295	294	validation_extract	ML00007360_frag_4	ML00007360		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.937832
296	295	validation_extract	ML00007360_frag_5	ML00007360		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.938008
297	296	validation_extract	ML00006750_frag_0	ML00006750		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:46.982145
298	297	validation_extract	ML00006750_frag_1	ML00006750		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.982429
299	298	validation_extract	ML00006750_frag_2	ML00006750		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:46.982647
300	299	validation_extract	ML00006750_frag_3	ML00006750		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:46.982831
301	300	validation_extract	ML00006750_frag_4	ML00006750		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.982983
302	301	validation_extract	ML00006750_frag_5	ML00006750		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.983128
303	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
304	303	validation_extract	ML00006750_frag_7	ML00006750		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:46.983612
305	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
306	305	validation_extract	ML00007474_frag_1	ML00007474		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.061767
307	306	validation_extract	ML00007474_frag_2	ML00007474		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.062188
308	307	validation_extract	ML00007474_frag_3	ML00007474		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.062562
309	308	validation_extract	ML00008323_frag_0	ML00008323		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.130668
310	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
311	310	validation_extract	ML00007363_frag_1	ML00007363		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.173485
312	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
313	312	validation_extract	ML00007363_frag_3	ML00007363		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.173893
314	313	validation_extract	ML00007363_frag_4	ML00007363		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.174067
315	314	validation_extract	ML00007363_frag_5	ML00007363		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.174238
316	315	validation_extract	ML00008159_frag_0	ML00008159		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.216444
317	316	validation_extract	ML00008159_frag_1	ML00008159		7	[7*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:47.216643
318	317	validation_extract	ML00008159_frag_2	ML00008159		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:47.216805
319	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
320	319	validation_extract	ML00007481_frag_1	ML00007481		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.255409
321	320	validation_extract	ML00007481_frag_2	ML00007481		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.255579
322	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
323	322	validation_extract	ML00007430_frag_1	ML00007430		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.287561
324	323	validation_extract	ML00007430_frag_2	ML00007430		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.287722
325	324	validation_extract	ML00006756_frag_0	ML00006756		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:47.318378
326	325	validation_extract	ML00006756_frag_1	ML00006756		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.318571
327	326	validation_extract	ML00006756_frag_2	ML00006756		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:47.318797
328	327	validation_extract	ML00006756_frag_3	ML00006756		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.319110
329	328	validation_extract	ML00006756_frag_4	ML00006756		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.319367
330	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
331	330	validation_extract	ML00006756_frag_6	ML00006756		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.320054
332	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
333	332	validation_extract	ML00010859_frag_1	ML00010859		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.445696
334	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
335	334	validation_extract	ML00010859_frag_3	ML00010859		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.446105
336	335	validation_extract	ML00010859_frag_4	ML00010859		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.446278
337	336	validation_extract	ML00010859_frag_5	ML00010859		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:47.446479
338	337	validation_extract	ML00010859_frag_6	ML00010859		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.446655
339	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
340	339	validation_extract	ML00010957_frag_1	ML00010957		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.516833
341	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
342	341	validation_extract	ML00010957_frag_3	ML00010957		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.517266
343	342	validation_extract	ML00010957_frag_4	ML00010957		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.517430
344	343	validation_extract	ML00010957_frag_5	ML00010957		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.517600
345	344	validation_extract	ML00008073_frag_0	ML00008073		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.582644
346	345	validation_extract	ML00008073_frag_1	ML00008073		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.582817
347	346	validation_extract	ML00008073_frag_2	ML00008073		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.582978
348	347	validation_extract	ML00002378_frag_0	ML00002378		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:47.613414
349	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
350	349	validation_extract	ML00002378_frag_2	ML00002378		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.614058
351	350	validation_extract	ML00002378_frag_3	ML00002378		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:47.614284
352	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
353	352	validation_extract	ML00007033_frag_1	ML00007033		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.662538
354	353	validation_extract	ML00007033_frag_2	ML00007033		11	[11*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.662726
355	354	validation_extract	ML00008248_frag_0	ML00008248		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.724613
356	355	validation_extract	ML00008248_frag_1	ML00008248		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.724786
357	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
358	357	validation_extract	ML00002278_frag_1	ML00002278		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.762345
359	358	validation_extract	ML00002278_frag_2	ML00002278		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.762567
360	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
361	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
362	361	validation_extract	ML00010328_frag_1	ML00010328		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.812794
363	362	validation_extract	ML00010328_frag_2	ML00010328		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.812976
364	363	validation_extract	ML00010328_frag_3	ML00010328		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.813146
365	364	validation_extract	ML00010328_frag_4	ML00010328		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.813312
366	365	validation_extract	ML00010328_frag_5	ML00010328		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.813481
367	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
368	367	validation_extract	ML00007148_frag_1	ML00007148		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.863430
369	368	validation_extract	ML00007148_frag_2	ML00007148		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:47.863630
370	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
371	370	validation_extract	ML00002064_frag_1	ML00002064	CHEMBL3623744	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.897433
372	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
373	372	validation_extract	ML00006838_frag_1	ML00006838		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.948006
374	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
375	374	validation_extract	ML00006838_frag_3	ML00006838		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.948388
376	375	validation_extract	ML00006838_frag_4	ML00006838		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.948548
377	376	validation_extract	ML00006838_frag_5	ML00006838		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.948711
378	377	validation_extract	ML00008200_frag_0	ML00008200		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:47.990598
379	378	validation_extract	ML00008200_frag_1	ML00008200		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.990756
380	379	validation_extract	ML00008200_frag_2	ML00008200		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:47.990907
381	380	validation_extract	ML00008200_frag_3	ML00008200		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:47.991059
382	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
383	382	validation_extract	ML00000748_frag_1	ML00000748	CHEMBL1242564	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.024835
384	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
385	384	validation_extract	ML00000748_frag_3	ML00000748	CHEMBL1242564	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.025207
386	385	validation_extract	ML00000748_frag_4	ML00000748	CHEMBL1242564	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.025373
387	386	validation_extract	ML00000748_frag_5	ML00000748	CHEMBL1242564	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.025536
388	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
389	388	validation_extract	ML00010846_frag_1	ML00010846		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.082746
390	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
391	390	validation_extract	ML00010846_frag_3	ML00010846		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.083146
392	391	validation_extract	ML00010846_frag_4	ML00010846		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.083318
393	392	validation_extract	ML00010846_frag_5	ML00010846		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.083482
394	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
395	394	validation_extract	ML00010482_frag_1	ML00010482		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.160667
396	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
397	396	validation_extract	ML00010482_frag_3	ML00010482		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.161065
398	397	validation_extract	ML00010482_frag_4	ML00010482		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.161240
399	398	validation_extract	ML00010482_frag_5	ML00010482		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.161419
400	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
401	400	validation_extract	ML00007377_frag_1	ML00007377		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.205323
402	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
403	402	validation_extract	ML00007377_frag_3	ML00007377		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.205706
404	403	validation_extract	ML00007377_frag_4	ML00007377		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.205868
405	404	validation_extract	ML00007377_frag_5	ML00007377		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.206031
406	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
407	406	validation_extract	ML00009168_frag_1	ML00009168		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.248547
408	407	validation_extract	ML00009168_frag_2	ML00009168		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.248727
409	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
410	409	validation_extract	ML00010235_frag_1	ML00010235		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.321841
411	410	validation_extract	ML00010235_frag_2	ML00010235		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.322045
412	411	validation_extract	ML00010235_frag_3	ML00010235		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.322223
413	412	validation_extract	ML00010235_frag_4	ML00010235		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.322398
414	413	validation_extract	ML00010235_frag_5	ML00010235		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.322567
415	414	validation_extract	ML00008019_frag_0	ML00008019		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.371216
416	415	validation_extract	ML00008019_frag_1	ML00008019		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:48.371385
417	416	validation_extract	ML00002637_frag_0	ML00002637		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:48.416818
418	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
419	418	validation_extract	ML00002637_frag_2	ML00002637		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.417585
420	419	validation_extract	ML00002637_frag_3	ML00002637		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:48.417853
421	420	validation_extract	ML00006651_frag_0	ML00006651		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:48.454691
422	421	validation_extract	ML00006651_frag_1	ML00006651		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.454913
423	422	validation_extract	ML00006651_frag_2	ML00006651		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:48.455357
424	423	validation_extract	ML00006651_frag_3	ML00006651		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.455544
425	424	validation_extract	ML00006651_frag_4	ML00006651		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.455705
426	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
427	426	validation_extract	ML00006651_frag_6	ML00006651		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.456195
428	427	validation_extract	ML00007536_frag_0	ML00007536		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:48.504954
429	428	validation_extract	ML00007536_frag_1	ML00007536		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.505170
430	429	validation_extract	ML00007536_frag_2	ML00007536		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.505375
431	430	validation_extract	ML00007536_frag_3	ML00007536		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:48.505557
432	431	validation_extract	ML00007536_frag_4	ML00007536		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.505730
433	432	validation_extract	ML00007536_frag_5	ML00007536		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.505887
434	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
435	434	validation_extract	ML00007536_frag_7	ML00007536		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.506437
436	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
437	436	validation_extract	ML00010840_frag_1	ML00010840		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.555910
438	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
439	438	validation_extract	ML00010840_frag_3	ML00010840		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.556335
440	439	validation_extract	ML00010840_frag_4	ML00010840		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.556599
441	440	validation_extract	ML00010840_frag_5	ML00010840		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.556806
442	441	validation_extract	ML00008060_frag_0	ML00008060		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.597933
443	442	validation_extract	ML00008060_frag_1	ML00008060		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.598108
444	443	validation_extract	ML00008060_frag_2	ML00008060		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.598250
445	444	validation_extract	ML00008714_frag_0	ML00008714		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.652777
446	445	validation_extract	ML00008714_frag_1	ML00008714		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:48.653099
447	446	validation_extract	ML00008049_frag_0	ML00008049		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.680414
448	447	validation_extract	ML00008049_frag_1	ML00008049		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.680624
449	448	validation_extract	ML00008049_frag_2	ML00008049		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.680774
450	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
451	450	validation_extract	ML00000895_frag_1	ML00000895	CHEMBL1240973	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.713143
452	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
453	452	validation_extract	ML00000895_frag_3	ML00000895	CHEMBL1240973	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.714545
454	453	validation_extract	ML00000895_frag_4	ML00000895	CHEMBL1240973	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.715012
455	454	validation_extract	ML00000895_frag_5	ML00000895	CHEMBL1240973	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.715527
456	455	validation_extract	ML00008741_frag_0	ML00008741		3	[3*]CCCCCCC	*CCCCCCC	True	1	True	SINGLE	2026-03-19 06:54:48.761658
457	456	validation_extract	ML00008112_frag_0	ML00008112		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.813436
458	457	validation_extract	ML00008112_frag_1	ML00008112		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:48.813635
459	458	validation_extract	ML00008112_frag_2	ML00008112		9	[9*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:48.813811
460	459	validation_extract	ML00008112_frag_3	ML00008112		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.813951
461	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
462	461	validation_extract	ML00010327_frag_1	ML00010327		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.881290
463	462	validation_extract	ML00010327_frag_2	ML00010327		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.881471
464	463	validation_extract	ML00010327_frag_3	ML00010327		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.881643
465	464	validation_extract	ML00010327_frag_4	ML00010327		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.881812
466	465	validation_extract	ML00010327_frag_5	ML00010327		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.881992
467	466	validation_extract	ML00008071_frag_0	ML00008071		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.923749
468	467	validation_extract	ML00008071_frag_1	ML00008071		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.923900
469	468	validation_extract	ML00008071_frag_2	ML00008071		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.924042
470	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
471	470	validation_extract	ML00003885_frag_1	ML00003885		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.960522
472	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
473	472	validation_extract	ML00003885_frag_3	ML00003885		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:48.961126
474	473	validation_extract	ML00003885_frag_4	ML00003885		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.961329
475	474	validation_extract	ML00003885_frag_5	ML00003885		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:48.961526
476	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
477	476	validation_extract	ML00007476_frag_1	ML00007476		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.003064
478	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
479	478	validation_extract	ML00010784_frag_1	ML00010784		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.065507
480	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
481	480	validation_extract	ML00010784_frag_3	ML00010784		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.065952
482	481	validation_extract	ML00010784_frag_4	ML00010784		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.066140
483	482	validation_extract	ML00010784_frag_5	ML00010784		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.066325
484	483	validation_extract	ML00007803_frag_0	ML00007803		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:49.139410
485	484	validation_extract	ML00007803_frag_1	ML00007803		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.139578
486	485	validation_extract	ML00007803_frag_2	ML00007803		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.139741
487	486	validation_extract	ML00007803_frag_3	ML00007803		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.139894
488	487	validation_extract	ML00007803_frag_4	ML00007803		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.140044
489	488	validation_extract	ML00007803_frag_5	ML00007803		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.140194
490	489	validation_extract	ML00007803_frag_6	ML00007803		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.140335
491	490	validation_extract	ML00008079_frag_0	ML00008079		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.181343
492	491	validation_extract	ML00008079_frag_1	ML00008079		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.181521
493	492	validation_extract	ML00008079_frag_2	ML00008079		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.181676
494	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
495	494	validation_extract	ML00007147_frag_1	ML00007147		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.210788
496	495	validation_extract	ML00007147_frag_2	ML00007147		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.210972
497	496	validation_extract	ML00007147_frag_3	ML00007147		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:49.211159
498	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
499	498	validation_extract	ML00006754_frag_1	ML00006754		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.251853
500	499	validation_extract	ML00006754_frag_2	ML00006754		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.252095
501	500	validation_extract	ML00006754_frag_3	ML00006754		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.252273
502	501	validation_extract	ML00006754_frag_4	ML00006754		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.252442
503	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
504	503	validation_extract	ML00006754_frag_6	ML00006754		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.252879
505	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
506	505	validation_extract	ML00002277_frag_1	ML00002277		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.310385
507	506	validation_extract	ML00002277_frag_2	ML00002277		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.310605
508	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
509	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
510	509	validation_extract	ML00010106_frag_1	ML00010106		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.365969
511	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
512	511	validation_extract	ML00010106_frag_3	ML00010106		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.366381
513	512	validation_extract	ML00010106_frag_4	ML00010106		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.366555
514	513	validation_extract	ML00010106_frag_5	ML00010106		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.366735
515	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
516	515	validation_extract	ML00007475_frag_1	ML00007475		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.406662
517	516	validation_extract	ML00007475_frag_2	ML00007475		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.406841
518	517	validation_extract	ML00007475_frag_3	ML00007475		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.407014
519	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
520	519	validation_extract	ML00002102_frag_1	ML00002102	CHEMBL2420697	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.453370
521	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
522	521	validation_extract	ML00002102_frag_3	ML00002102	CHEMBL2420697	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.453766
523	522	validation_extract	ML00002102_frag_4	ML00002102	CHEMBL2420697	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.453944
524	523	validation_extract	ML00002102_frag_5	ML00002102	CHEMBL2420697	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.454123
525	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
526	525	validation_extract	ML00007527_frag_1	ML00007527		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.507152
527	526	validation_extract	ML00007527_frag_2	ML00007527		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.507330
528	527	validation_extract	ML00007527_frag_3	ML00007527		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.507493
529	528	validation_extract	ML00007527_frag_4	ML00007527		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.507652
530	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
531	530	validation_extract	ML00007527_frag_6	ML00007527		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.508121
532	531	validation_extract	ML00007023_frag_0	ML00007023		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.642356
533	532	validation_extract	ML00007023_frag_1	ML00007023		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.642552
534	533	validation_extract	ML00008160_frag_0	ML00008160		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.702960
535	534	validation_extract	ML00008160_frag_1	ML00008160		7	[7*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:49.703139
536	535	validation_extract	ML00008160_frag_2	ML00008160		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.703295
537	536	validation_extract	ML00007544_frag_0	ML00007544		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:49.752761
538	537	validation_extract	ML00007544_frag_1	ML00007544		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.752936
539	538	validation_extract	ML00007544_frag_2	ML00007544		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.753108
540	539	validation_extract	ML00007544_frag_3	ML00007544		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.753274
541	540	validation_extract	ML00007544_frag_4	ML00007544		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.753441
542	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
543	542	validation_extract	ML00007544_frag_6	ML00007544		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.753946
544	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
545	544	validation_extract	ML00007379_frag_1	ML00007379		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.803352
546	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
547	546	validation_extract	ML00007379_frag_3	ML00007379		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.803759
548	547	validation_extract	ML00007379_frag_4	ML00007379		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.803926
549	548	validation_extract	ML00007379_frag_5	ML00007379		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.804102
550	549	validation_extract	ML00001830_frag_0	ML00001830	CHEMBL1077980	5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.857462
551	550	validation_extract	ML00001830_frag_1	ML00001830	CHEMBL1077980	6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.857633
552	551	validation_extract	ML00001830_frag_2	ML00001830	CHEMBL1077980	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.857795
553	552	validation_extract	ML00009902_frag_0	ML00009902		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:49.887716
554	553	validation_extract	ML00009902_frag_1	ML00009902		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.887920
555	554	validation_extract	ML00009902_frag_2	ML00009902		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.888106
556	555	validation_extract	ML00009902_frag_3	ML00009902		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.888288
557	556	validation_extract	ML00008197_frag_0	ML00008197		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.920703
558	557	validation_extract	ML00008197_frag_1	ML00008197		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:49.920872
559	558	validation_extract	ML00008197_frag_2	ML00008197		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:49.921032
560	559	validation_extract	ML00006657_frag_0	ML00006657		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:49.949291
561	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
562	561	validation_extract	ML00007831_frag_1	ML00007831		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.024301
563	562	validation_extract	ML00007831_frag_2	ML00007831		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.024458
564	563	validation_extract	ML00007831_frag_3	ML00007831		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.024602
565	564	validation_extract	ML00007831_frag_4	ML00007831		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.024748
566	565	validation_extract	ML00007831_frag_5	ML00007831		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.024890
567	566	validation_extract	ML00007831_frag_6	ML00007831		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.025029
568	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
569	568	validation_extract	ML00007356_frag_1	ML00007356		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.110234
570	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
571	570	validation_extract	ML00006677_frag_1	ML00006677		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.144566
572	571	validation_extract	ML00008059_frag_0	ML00008059		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.189122
573	572	validation_extract	ML00008059_frag_1	ML00008059		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.189286
574	573	validation_extract	ML00008059_frag_2	ML00008059		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.189428
575	574	validation_extract	ML00008188_frag_0	ML00008188		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.225988
576	575	validation_extract	ML00008188_frag_1	ML00008188		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.226171
577	576	validation_extract	ML00008188_frag_2	ML00008188		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.226335
578	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
579	578	validation_extract	ML00010311_frag_1	ML00010311		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.263129
580	579	validation_extract	ML00008056_frag_0	ML00008056		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.300018
581	580	validation_extract	ML00008056_frag_1	ML00008056		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.300180
582	581	validation_extract	ML00008056_frag_2	ML00008056		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.300326
583	582	validation_extract	ML00007790_frag_0	ML00007790		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.355738
584	583	validation_extract	ML00007790_frag_1	ML00007790		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.355899
585	584	validation_extract	ML00008027_frag_0	ML00008027		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.391488
586	585	validation_extract	ML00008027_frag_1	ML00008027		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.391653
587	586	validation_extract	ML00008013_frag_0	ML00008013		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.483538
588	587	validation_extract	ML00008013_frag_1	ML00008013		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.483791
589	588	validation_extract	ML00008070_frag_0	ML00008070		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.647341
590	589	validation_extract	ML00008070_frag_1	ML00008070		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.647534
591	590	validation_extract	ML00008070_frag_2	ML00008070		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.647691
592	591	validation_extract	ML00002808_frag_0	ML00002808		3	[3*]C1CCC1	*C1CCC1	True	1	True	SINGLE	2026-03-19 06:54:50.679776
593	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
594	593	validation_extract	ML00002808_frag_2	ML00002808		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.680536
595	594	validation_extract	ML00002808_frag_3	ML00002808		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.680793
596	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
597	596	validation_extract	ML00007478_frag_1	ML00007478		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.758901
598	597	validation_extract	ML00008384_frag_0	ML00008384		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.839164
599	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
600	599	validation_extract	ML00008384_frag_2	ML00008384		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.839739
601	600	validation_extract	ML00006697_frag_0	ML00006697		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.888753
602	601	validation_extract	ML00006697_frag_1	ML00006697		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.888930
603	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
604	603	validation_extract	ML00010833_frag_1	ML00010833		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.940805
605	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
606	605	validation_extract	ML00010833_frag_3	ML00010833		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.941211
607	606	validation_extract	ML00010833_frag_4	ML00010833		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.941436
608	607	validation_extract	ML00010833_frag_5	ML00010833		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:50.941629
609	608	validation_extract	ML00008075_frag_0	ML00008075		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:50.988325
610	609	validation_extract	ML00008075_frag_1	ML00008075		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:50.988504
611	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
612	611	validation_extract	ML00005754_frag_1	ML00005754		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.043280
613	612	validation_extract	ML00005754_frag_2	ML00005754		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.043501
614	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
615	614	validation_extract	ML00001060_frag_0	ML00001060	CHEMBL1078175	4	[4*]F	*F	True	1	True	SINGLE	2026-03-19 06:54:51.133822
616	615	validation_extract	ML00001060_frag_1	ML00001060	CHEMBL1078175	5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.133984
617	616	validation_extract	ML00001060_frag_2	ML00001060	CHEMBL1078175	6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.134126
618	617	validation_extract	ML00001060_frag_3	ML00001060	CHEMBL1078175	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.134286
619	618	validation_extract	ML00008193_frag_0	ML00008193		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.173924
620	619	validation_extract	ML00008193_frag_1	ML00008193		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.174097
621	620	validation_extract	ML00008193_frag_2	ML00008193		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.174247
622	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
623	622	validation_extract	ML00007406_frag_1	ML00007406		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.209378
624	623	validation_extract	ML00007406_frag_2	ML00007406		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.209582
625	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
626	625	validation_extract	ML00001910_frag_1	ML00001910	CHEMBL2420608	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.239723
627	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
628	627	validation_extract	ML00001910_frag_3	ML00001910	CHEMBL2420608	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.240147
629	628	validation_extract	ML00001910_frag_4	ML00001910	CHEMBL2420608	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.240319
630	629	validation_extract	ML00001910_frag_5	ML00001910	CHEMBL2420608	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.240505
631	630	validation_extract	ML00007545_frag_0	ML00007545		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:51.281125
632	631	validation_extract	ML00007545_frag_1	ML00007545		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.281315
633	632	validation_extract	ML00007545_frag_2	ML00007545		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.281479
634	633	validation_extract	ML00007545_frag_3	ML00007545		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.281635
635	634	validation_extract	ML00007545_frag_4	ML00007545		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.281787
636	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
637	636	validation_extract	ML00007545_frag_6	ML00007545		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.282284
638	637	validation_extract	ML00002793_frag_0	ML00002793		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:51.332103
639	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
640	639	validation_extract	ML00002793_frag_2	ML00002793		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.332722
641	640	validation_extract	ML00002793_frag_3	ML00002793		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.332939
642	641	validation_extract	ML00002381_frag_0	ML00002381		3	[3*]CCC	*CCC	True	1	True	SINGLE	2026-03-19 06:54:51.495807
643	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
644	643	validation_extract	ML00002381_frag_2	ML00002381		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.496482
645	644	validation_extract	ML00002381_frag_3	ML00002381		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.496702
646	645	validation_extract	ML00007044_frag_0	ML00007044		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.532167
647	646	validation_extract	ML00008050_frag_0	ML00008050		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.584301
648	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
649	648	validation_extract	ML00007435_frag_1	ML00007435		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.616241
650	649	validation_extract	ML00007435_frag_2	ML00007435		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.616398
651	650	validation_extract	ML00008556_frag_0	ML00008556		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.654978
652	651	validation_extract	ML00008556_frag_1	ML00008556		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.655159
653	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
654	653	validation_extract	ML00000040_frag_1	ML00000040	CHEMBL1242745	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.702926
655	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
656	655	validation_extract	ML00000040_frag_3	ML00000040	CHEMBL1242745	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.703393
657	656	validation_extract	ML00000040_frag_4	ML00000040	CHEMBL1242745	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.703652
658	657	validation_extract	ML00000040_frag_5	ML00000040	CHEMBL1242745	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.703867
659	658	validation_extract	ML00008216_frag_0	ML00008216		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.774821
660	659	validation_extract	ML00008216_frag_1	ML00008216		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.774982
661	660	validation_extract	ML00008216_frag_2	ML00008216		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.775148
662	661	validation_extract	ML00002636_frag_0	ML00002636		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:51.821066
663	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
664	663	validation_extract	ML00002636_frag_2	ML00002636		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.821972
665	664	validation_extract	ML00002636_frag_3	ML00002636		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:51.822222
666	665	validation_extract	ML00007791_frag_0	ML00007791		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.905915
667	666	validation_extract	ML00007791_frag_1	ML00007791		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.906204
668	667	validation_extract	ML00007795_frag_0	ML00007795		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:51.983494
669	668	validation_extract	ML00007795_frag_1	ML00007795		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:51.983674
670	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
671	670	validation_extract	ML00007656_frag_1	ML00007656		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.032131
672	671	validation_extract	ML00002400_frag_0	ML00002400		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:52.077361
673	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
674	673	validation_extract	ML00002400_frag_2	ML00002400		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.077972
675	674	validation_extract	ML00002400_frag_3	ML00002400		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:52.078196
676	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
677	676	validation_extract	ML00007477_frag_1	ML00007477		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.134407
678	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
679	678	validation_extract	ML00002279_frag_1	ML00002279		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.182699
680	679	validation_extract	ML00002279_frag_2	ML00002279		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.182898
681	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
682	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
683	682	validation_extract	ML00001094_frag_1	ML00001094	CHEMBL1242374	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.250232
684	683	validation_extract	ML00001094_frag_2	ML00001094	CHEMBL1242374	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.250441
685	684	validation_extract	ML00001094_frag_3	ML00001094	CHEMBL1242374	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.250677
686	685	validation_extract	ML00001094_frag_4	ML00001094	CHEMBL1242374	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.250836
687	686	validation_extract	ML00001094_frag_5	ML00001094	CHEMBL1242374	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.251007
688	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
689	688	validation_extract	ML00010274_frag_1	ML00010274		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.293614
690	689	validation_extract	ML00010274_frag_2	ML00010274		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.293806
691	690	validation_extract	ML00007413_frag_0	ML00007413		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.340823
692	691	validation_extract	ML00007413_frag_1	ML00007413		8	[8*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:52.341078
693	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
694	693	validation_extract	ML00007426_frag_1	ML00007426		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.437511
695	694	validation_extract	ML00007426_frag_2	ML00007426		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.437671
696	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
697	696	validation_extract	ML00010900_frag_1	ML00010900		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.473621
698	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
699	698	validation_extract	ML00010900_frag_3	ML00010900		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.474026
700	699	validation_extract	ML00010900_frag_4	ML00010900		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.474205
701	700	validation_extract	ML00010900_frag_5	ML00010900		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.474371
702	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
703	702	validation_extract	ML00002284_frag_1	ML00002284		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.514684
704	703	validation_extract	ML00002284_frag_2	ML00002284		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.514900
705	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
706	705	validation_extract	ML00000377_frag_0	ML00000377	CHEMBL393258	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.556669
707	706	validation_extract	ML00007982_frag_0	ML00007982		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.590368
708	707	validation_extract	ML00007982_frag_1	ML00007982		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.590556
709	708	validation_extract	ML00007982_frag_2	ML00007982		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:52.590719
710	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
711	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
712	711	validation_extract	ML00002750_frag_1	ML00002750		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.745858
713	712	validation_extract	ML00002750_frag_2	ML00002750		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.746074
714	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
715	714	validation_extract	ML00000351_frag_0	ML00000351	CHEMBL1643633	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.810124
716	715	validation_extract	ML00000351_frag_1	ML00000351	CHEMBL1643633	7	[7*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:52.810352
717	716	validation_extract	ML00000351_frag_2	ML00000351	CHEMBL1643633	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:52.810524
718	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
719	718	validation_extract	ML00000732_frag_1	ML00000732	CHEMBL1242284	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.863385
720	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
721	720	validation_extract	ML00000732_frag_3	ML00000732	CHEMBL1242284	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.864334
722	721	validation_extract	ML00000732_frag_4	ML00000732	CHEMBL1242284	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.864635
723	722	validation_extract	ML00000732_frag_5	ML00000732	CHEMBL1242284	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.864956
724	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
725	724	validation_extract	ML00001201_frag_1	ML00001201	CHEMBL2420603	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.936320
726	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
727	726	validation_extract	ML00001201_frag_3	ML00001201	CHEMBL2420603	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:52.936778
728	727	validation_extract	ML00001201_frag_4	ML00001201	CHEMBL2420603	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.936963
729	728	validation_extract	ML00001201_frag_5	ML00001201	CHEMBL2420603	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:52.937147
730	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
731	730	validation_extract	ML00002282_frag_1	ML00002282		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.010040
732	731	validation_extract	ML00002282_frag_2	ML00002282		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.010259
733	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
734	733	validation_extract	ML00007800_frag_0	ML00007800		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.135895
735	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
736	735	validation_extract	ML00007078_frag_1	ML00007078		5	[5*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.166055
737	736	validation_extract	ML00007078_frag_2	ML00007078		7	[7*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.166227
738	737	validation_extract	ML00007078_frag_3	ML00007078		8	[8*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:53.166385
739	738	validation_extract	ML00007078_frag_4	ML00007078		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.166540
740	739	validation_extract	ML00007078_frag_5	ML00007078		11	[11*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.166691
741	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
742	741	validation_extract	ML00007436_frag_1	ML00007436		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.208366
743	742	validation_extract	ML00007436_frag_2	ML00007436		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.208546
744	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
745	744	validation_extract	ML00001156_frag_1	ML00001156	CHEMBL1242654	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.277737
746	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
747	746	validation_extract	ML00001156_frag_3	ML00001156	CHEMBL1242654	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.278161
748	747	validation_extract	ML00001156_frag_4	ML00001156	CHEMBL1242654	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.278341
749	748	validation_extract	ML00001156_frag_5	ML00001156	CHEMBL1242654	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.278520
750	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
751	750	validation_extract	ML00010112_frag_1	ML00010112		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.339153
752	751	validation_extract	ML00010112_frag_2	ML00010112		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.339395
753	752	validation_extract	ML00010112_frag_3	ML00010112		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:53.339620
754	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
755	754	validation_extract	ML00008083_frag_0	ML00008083		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.503041
756	755	validation_extract	ML00008083_frag_1	ML00008083		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.503382
757	756	validation_extract	ML00008083_frag_2	ML00008083		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:53.503824
758	757	validation_extract	ML00008083_frag_3	ML00008083		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.504002
759	758	validation_extract	ML00008063_frag_0	ML00008063		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.597794
760	759	validation_extract	ML00008063_frag_1	ML00008063		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.598035
761	760	validation_extract	ML00008063_frag_2	ML00008063		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:53.598213
762	761	validation_extract	ML00007788_frag_0	ML00007788		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.641980
763	762	validation_extract	ML00007788_frag_1	ML00007788		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.642178
764	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
765	764	validation_extract	ML00001972_frag_1	ML00001972	CHEMBL2417583	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.672598
766	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
767	766	validation_extract	ML00001972_frag_3	ML00001972	CHEMBL2417583	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.673166
768	767	validation_extract	ML00001972_frag_4	ML00001972	CHEMBL2417583	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.673427
769	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
770	769	validation_extract	ML00001055_frag_0	ML00001055	CHEMBL3400936	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.737948
771	770	validation_extract	ML00001055_frag_1	ML00001055	CHEMBL3400936	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.738218
772	771	validation_extract	ML00001055_frag_2	ML00001055	CHEMBL3400936	4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.738573
773	772	validation_extract	ML00001055_frag_3	ML00001055	CHEMBL3400936	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.739045
774	773	validation_extract	ML00001055_frag_4	ML00001055	CHEMBL3400936	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:53.739401
775	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
776	775	validation_extract	ML00001200_frag_1	ML00001200	CHEMBL2420695	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.799119
777	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
778	777	validation_extract	ML00001200_frag_3	ML00001200	CHEMBL2420695	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.799561
779	778	validation_extract	ML00001200_frag_4	ML00001200	CHEMBL2420695	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.799772
780	779	validation_extract	ML00001200_frag_5	ML00001200	CHEMBL2420695	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.800035
781	780	validation_extract	ML00002696_frag_0	ML00002696		3	[3*]CCC	*CCC	True	1	True	SINGLE	2026-03-19 06:54:53.883418
782	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
783	782	validation_extract	ML00002696_frag_2	ML00002696		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.884114
784	783	validation_extract	ML00002696_frag_3	ML00002696		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:53.884343
785	784	validation_extract	ML00006749_frag_0	ML00006749		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:53.931121
786	785	validation_extract	ML00006749_frag_1	ML00006749		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.931339
787	786	validation_extract	ML00006749_frag_2	ML00006749		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:53.931516
788	787	validation_extract	ML00006749_frag_3	ML00006749		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:53.931689
789	788	validation_extract	ML00006749_frag_4	ML00006749		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.931852
790	789	validation_extract	ML00006749_frag_5	ML00006749		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.932013
791	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
792	791	validation_extract	ML00006749_frag_7	ML00006749		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:53.932504
793	792	validation_extract	ML00008168_frag_0	ML00008168		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.009796
794	793	validation_extract	ML00008026_frag_0	ML00008026		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.058494
795	794	validation_extract	ML00008026_frag_1	ML00008026		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.058673
796	795	validation_extract	ML00002454_frag_0	ML00002454		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:54.124310
797	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
798	797	validation_extract	ML00002454_frag_2	ML00002454		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.124889
799	798	validation_extract	ML00002454_frag_3	ML00002454		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.125093
800	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
801	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
802	801	validation_extract	ML00002698_frag_2	ML00002698		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.203561
803	802	validation_extract	ML00002698_frag_3	ML00002698		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.203791
804	803	validation_extract	ML00006751_frag_0	ML00006751		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:54.290059
805	804	validation_extract	ML00006751_frag_1	ML00006751		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.290261
806	805	validation_extract	ML00006751_frag_2	ML00006751		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.290444
807	806	validation_extract	ML00006751_frag_3	ML00006751		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.290617
808	807	validation_extract	ML00006751_frag_4	ML00006751		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.290781
809	808	validation_extract	ML00006751_frag_5	ML00006751		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.290944
810	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
811	810	validation_extract	ML00006751_frag_7	ML00006751		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.291422
812	811	validation_extract	ML00008069_frag_0	ML00008069		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.361757
813	812	validation_extract	ML00008069_frag_1	ML00008069		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.361953
814	813	validation_extract	ML00008069_frag_2	ML00008069		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.362112
815	814	validation_extract	ML00008366_frag_0	ML00008366		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.392626
816	815	validation_extract	ML00001084_frag_0	ML00001084	CHEMBL1669762	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.460412
817	816	validation_extract	ML00001059_frag_0	ML00001059	CHEMBL1079178	4	[4*]F	*F	True	1	True	SINGLE	2026-03-19 06:54:54.509184
818	817	validation_extract	ML00001059_frag_1	ML00001059	CHEMBL1079178	5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.509396
819	818	validation_extract	ML00001059_frag_2	ML00001059	CHEMBL1079178	6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.509651
820	819	validation_extract	ML00001059_frag_3	ML00001059	CHEMBL1079178	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.509897
821	820	validation_extract	ML00007537_frag_0	ML00007537		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:54.583659
822	821	validation_extract	ML00007537_frag_1	ML00007537		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.583865
823	822	validation_extract	ML00007537_frag_2	ML00007537		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.584055
824	823	validation_extract	ML00007537_frag_3	ML00007537		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.584242
825	824	validation_extract	ML00007537_frag_4	ML00007537		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.584406
826	825	validation_extract	ML00007537_frag_5	ML00007537		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.584580
827	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
828	827	validation_extract	ML00007537_frag_7	ML00007537		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.585109
829	828	validation_extract	ML00009903_frag_0	ML00009903		3	[3*]C1CCC1	*C1CCC1	True	1	True	SINGLE	2026-03-19 06:54:54.634314
830	829	validation_extract	ML00009903_frag_1	ML00009903		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.634536
831	830	validation_extract	ML00009903_frag_2	ML00009903		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.634747
832	831	validation_extract	ML00009903_frag_3	ML00009903		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.634954
833	832	validation_extract	ML00008072_frag_0	ML00008072		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.667339
834	833	validation_extract	ML00008072_frag_1	ML00008072		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.667499
835	834	validation_extract	ML00008072_frag_2	ML00008072		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:54.667641
836	835	validation_extract	ML00005855_frag_0	ML00005855		3	[3*]c1ccoc1	*c1ccoc1	True	1	True	SINGLE	2026-03-19 06:54:54.705889
837	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
838	837	validation_extract	ML00005855_frag_2	ML00005855		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.706546
839	838	validation_extract	ML00005855_frag_3	ML00005855		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.706773
840	839	validation_extract	ML00002477_frag_0	ML00002477		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:54.816842
841	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
842	841	validation_extract	ML00002477_frag_2	ML00002477		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.817473
843	842	validation_extract	ML00002477_frag_3	ML00002477		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.817688
844	843	validation_extract	ML00002380_frag_0	ML00002380		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:54.851948
845	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
846	845	validation_extract	ML00002380_frag_2	ML00002380		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.852840
847	846	validation_extract	ML00002380_frag_3	ML00002380		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.853095
848	847	validation_extract	ML00002699_frag_0	ML00002699		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:54.925922
849	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
850	849	validation_extract	ML00002699_frag_2	ML00002699		8	[8*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:54.926604
851	850	validation_extract	ML00002699_frag_3	ML00002699		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.926838
852	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
853	852	validation_extract	ML00006752_frag_1	ML00006752		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.977971
854	853	validation_extract	ML00006752_frag_2	ML00006752		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:54.978153
855	854	validation_extract	ML00006752_frag_3	ML00006752		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.978324
856	855	validation_extract	ML00006752_frag_4	ML00006752		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.978567
857	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
858	857	validation_extract	ML00006752_frag_6	ML00006752		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:54.979104
859	858	validation_extract	ML00007792_frag_0	ML00007792		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.024912
860	859	validation_extract	ML00007792_frag_1	ML00007792		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.025085
861	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
862	861	validation_extract	ML00002749_frag_1	ML00002749		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.050984
863	862	validation_extract	ML00002749_frag_2	ML00002749		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.051190
864	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
865	864	validation_extract	ML00009039_frag_0	ML00009039		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:55.112033
866	865	validation_extract	ML00009039_frag_1	ML00009039		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.112258
867	866	validation_extract	ML00009039_frag_2	ML00009039		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.112464
868	867	validation_extract	ML00009039_frag_3	ML00009039		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.112661
869	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
870	869	validation_extract	ML00010481_frag_1	ML00010481		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.207388
871	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
872	871	validation_extract	ML00010481_frag_3	ML00010481		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.207786
873	872	validation_extract	ML00010481_frag_4	ML00010481		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.207959
874	873	validation_extract	ML00010481_frag_5	ML00010481		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.208129
875	874	validation_extract	ML00008450_frag_0	ML00008450		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.285433
876	875	validation_extract	ML00008115_frag_0	ML00008115		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.308697
877	876	validation_extract	ML00008115_frag_1	ML00008115		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.308892
878	877	validation_extract	ML00008067_frag_0	ML00008067		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.337527
879	878	validation_extract	ML00008067_frag_1	ML00008067		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.337685
880	879	validation_extract	ML00008067_frag_2	ML00008067		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.337834
881	880	validation_extract	ML00008067_frag_3	ML00008067		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.337974
882	881	validation_extract	ML00002757_frag_0	ML00002757		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:55.457273
883	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
884	883	validation_extract	ML00002757_frag_2	ML00002757		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.458032
885	884	validation_extract	ML00002757_frag_3	ML00002757		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.458245
886	885	validation_extract	ML00008116_frag_0	ML00008116		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.521753
887	886	validation_extract	ML00008116_frag_1	ML00008116		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.521959
888	887	validation_extract	ML00002399_frag_0	ML00002399		3	[3*]C=CC	*C=CC	True	1	True	SINGLE	2026-03-19 06:54:55.614481
889	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
890	889	validation_extract	ML00002399_frag_2	ML00002399		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.615090
891	890	validation_extract	ML00002399_frag_3	ML00002399		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.615299
892	891	validation_extract	ML00002401_frag_0	ML00002401		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:55.656703
893	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
894	893	validation_extract	ML00002401_frag_2	ML00002401		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.657311
895	894	validation_extract	ML00002401_frag_3	ML00002401		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:55.657526
896	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
897	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
898	897	validation_extract	ML00009962_frag_2	ML00009962		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.699524
899	898	validation_extract	ML00009962_frag_3	ML00009962		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.699719
900	899	validation_extract	ML00009962_frag_4	ML00009962		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.699901
901	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
902	901	validation_extract	ML00002281_frag_1	ML00002281		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.741535
903	902	validation_extract	ML00002281_frag_2	ML00002281		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.741877
904	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
905	904	validation_extract	ML00008081_frag_0	ML00008081		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.794697
906	905	validation_extract	ML00008081_frag_1	ML00008081		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.794886
907	906	validation_extract	ML00008081_frag_2	ML00008081		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.795044
908	907	validation_extract	ML00008081_frag_3	ML00008081		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.795195
909	908	validation_extract	ML00008074_frag_0	ML00008074		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.857970
910	909	validation_extract	ML00008074_frag_1	ML00008074		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.858137
911	910	validation_extract	ML00008074_frag_2	ML00008074		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.858281
912	911	validation_extract	ML00001720_frag_0	ML00001720	CHEMBL1669763	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:55.891971
913	912	validation_extract	ML00006969_frag_0	ML00006969		3	[3*]c1ccccc1	*c1ccccc1	True	1	True	SINGLE	2026-03-19 06:54:55.941897
914	913	validation_extract	ML00006969_frag_1	ML00006969		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.942083
915	914	validation_extract	ML00006969_frag_2	ML00006969		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:55.942247
916	915	validation_extract	ML00007530_frag_0	ML00007530		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:56.064870
917	916	validation_extract	ML00007530_frag_1	ML00007530		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.065106
918	917	validation_extract	ML00007530_frag_2	ML00007530		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.065277
919	918	validation_extract	ML00007530_frag_3	ML00007530		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.065522
920	919	validation_extract	ML00007530_frag_4	ML00007530		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.065703
921	920	validation_extract	ML00007530_frag_5	ML00007530		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.065878
922	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
923	922	validation_extract	ML00007530_frag_7	ML00007530		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.066403
924	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
925	924	validation_extract	ML00010850_frag_1	ML00010850		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.142987
926	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
927	926	validation_extract	ML00010850_frag_3	ML00010850		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.143399
928	927	validation_extract	ML00010850_frag_4	ML00010850		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.143581
929	928	validation_extract	ML00010850_frag_5	ML00010850		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.143749
930	929	validation_extract	ML00010850_frag_6	ML00010850		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.143924
931	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
932	931	validation_extract	ML00006753_frag_1	ML00006753		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.201604
933	932	validation_extract	ML00006753_frag_2	ML00006753		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.201797
934	933	validation_extract	ML00006753_frag_3	ML00006753		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.201967
935	934	validation_extract	ML00006753_frag_4	ML00006753		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.202133
936	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
937	936	validation_extract	ML00006753_frag_6	ML00006753		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.203894
938	937	validation_extract	ML00007046_frag_0	ML00007046		6	[6*]OCOCCOC	*OCOCCOC	True	1	True	SINGLE	2026-03-19 06:54:56.264600
939	938	validation_extract	ML00007046_frag_1	ML00007046		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.264846
940	939	validation_extract	ML00007046_frag_2	ML00007046		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.265071
941	940	validation_extract	ML00007046_frag_3	ML00007046		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:56.265261
942	941	validation_extract	ML00007801_frag_0	ML00007801		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.300575
943	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
944	943	validation_extract	ML00001953_frag_1	ML00001953	CHEMBL2420699	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.339673
945	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
946	945	validation_extract	ML00001953_frag_3	ML00001953	CHEMBL2420699	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.340082
947	946	validation_extract	ML00001953_frag_4	ML00001953	CHEMBL2420699	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.340262
948	947	validation_extract	ML00001953_frag_5	ML00001953	CHEMBL2420699	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.340558
949	948	validation_extract	ML00008023_frag_0	ML00008023		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.391692
950	949	validation_extract	ML00008023_frag_1	ML00008023		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.391868
951	950	validation_extract	ML00008023_frag_2	ML00008023		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.392018
952	951	validation_extract	ML00002700_frag_0	ML00002700		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:56.431723
953	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
954	953	validation_extract	ML00002700_frag_2	ML00002700		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.432362
955	954	validation_extract	ML00002700_frag_3	ML00002700		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.432593
956	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
957	956	validation_extract	ML00001014_frag_1	ML00001014	CHEMBL1242841	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.468281
958	957	validation_extract	ML00001014_frag_2	ML00001014	CHEMBL1242841	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.468544
959	958	validation_extract	ML00001014_frag_3	ML00001014	CHEMBL1242841	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.468766
960	959	validation_extract	ML00001014_frag_4	ML00001014	CHEMBL1242841	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.468997
961	960	validation_extract	ML00001014_frag_5	ML00001014	CHEMBL1242841	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.469995
962	961	validation_extract	ML00008064_frag_0	ML00008064		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.512912
963	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
964	963	validation_extract	ML00010845_frag_1	ML00010845		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.570249
965	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
966	965	validation_extract	ML00010845_frag_3	ML00010845		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.570628
967	966	validation_extract	ML00010845_frag_4	ML00010845		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.570791
968	967	validation_extract	ML00010845_frag_5	ML00010845		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.570960
969	968	validation_extract	ML00008125_frag_0	ML00008125		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.629049
970	969	validation_extract	ML00008125_frag_1	ML00008125		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.629235
971	970	validation_extract	ML00008125_frag_2	ML00008125		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.629396
972	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
973	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
974	973	validation_extract	ML00010535_frag_1	ML00010535		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.678594
975	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
976	975	validation_extract	ML00010535_frag_3	ML00010535		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.679030
977	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
978	977	validation_extract	ML00010535_frag_5	ML00010535		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.679433
979	978	validation_extract	ML00000378_frag_0	ML00000378	CHEMBL1643634	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.742129
980	979	validation_extract	ML00000378_frag_1	ML00000378	CHEMBL1643634	7	[7*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:56.742315
981	980	validation_extract	ML00000378_frag_2	ML00000378	CHEMBL1643634	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.742475
982	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
983	982	validation_extract	ML00002070_frag_1	ML00002070	CHEMBL3623742	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.777782
984	983	validation_extract	ML00008215_frag_0	ML00008215		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.804408
985	984	validation_extract	ML00008215_frag_1	ML00008215		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.804572
986	985	validation_extract	ML00008215_frag_2	ML00008215		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.804713
987	986	validation_extract	ML00007546_frag_0	ML00007546		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:56.858935
988	987	validation_extract	ML00007546_frag_1	ML00007546		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.859133
989	988	validation_extract	ML00007546_frag_2	ML00007546		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.859303
990	989	validation_extract	ML00007546_frag_3	ML00007546		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.859472
991	990	validation_extract	ML00007546_frag_4	ML00007546		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.859641
992	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
993	992	validation_extract	ML00007546_frag_6	ML00007546		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.860281
994	993	validation_extract	ML00009240_frag_0	ML00009240		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:54:56.947927
995	994	validation_extract	ML00009240_frag_1	ML00009240		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.948139
996	995	validation_extract	ML00009240_frag_2	ML00009240		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.948330
997	996	validation_extract	ML00009240_frag_3	ML00009240		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:56.948531
998	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
999	998	validation_extract	ML00007376_frag_1	ML00007376		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.982273
1000	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
1001	1000	validation_extract	ML00007376_frag_3	ML00007376		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:56.982657
1002	1001	validation_extract	ML00007376_frag_4	ML00007376		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.982816
1003	1002	validation_extract	ML00007376_frag_5	ML00007376		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:56.982980
1004	1003	validation_extract	ML00008164_frag_0	ML00008164		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.039940
1005	1004	validation_extract	ML00008164_frag_1	ML00008164		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.040146
1006	1005	validation_extract	ML00008164_frag_2	ML00008164		12	[12*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.040333
1007	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
1008	1007	validation_extract	ML00002283_frag_1	ML00002283		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.088031
1009	1008	validation_extract	ML00002283_frag_2	ML00002283		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.088236
1010	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
1011	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
1012	1011	validation_extract	ML00007657_frag_1	ML00007657		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.187463
1013	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
1014	1013	validation_extract	ML00000337_frag_1	ML00000337	CHEMBL4073729	6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.318411
1015	1014	validation_extract	ML00000337_frag_2	ML00000337	CHEMBL4073729	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.318754
1016	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
1017	1016	validation_extract	ML00008251_frag_0	ML00008251		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.388046
1018	1017	validation_extract	ML00008175_frag_0	ML00008175		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.435769
1019	1018	validation_extract	ML00008175_frag_1	ML00008175		5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.436136
1020	1019	validation_extract	ML00008175_frag_2	ML00008175		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.436320
1021	1020	validation_extract	ML00008175_frag_3	ML00008175		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.436481
1022	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
1023	1022	validation_extract	ML00007830_frag_1	ML00007830		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.493646
1024	1023	validation_extract	ML00007830_frag_2	ML00007830		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.493826
1025	1024	validation_extract	ML00007830_frag_3	ML00007830		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.493982
1026	1025	validation_extract	ML00007830_frag_4	ML00007830		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.494130
1027	1026	validation_extract	ML00007830_frag_5	ML00007830		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.494279
1028	1027	validation_extract	ML00007830_frag_6	ML00007830		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.494422
1029	1028	validation_extract	ML00010146_frag_0	ML00010146		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.537885
1030	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
1031	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
1032	1031	validation_extract	ML00002806_frag_2	ML00002806		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.572325
1033	1032	validation_extract	ML00002806_frag_3	ML00002806		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.572668
1034	1033	validation_extract	ML00002405_frag_0	ML00002405		3	[3*]C=CC	*C=CC	True	1	True	SINGLE	2026-03-19 06:54:57.620754
1035	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
1036	1035	validation_extract	ML00002405_frag_2	ML00002405		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.621477
1037	1036	validation_extract	ML00002405_frag_3	ML00002405		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.621735
1038	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
1039	1038	validation_extract	ML00010843_frag_1	ML00010843		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.706789
1040	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
1041	1040	validation_extract	ML00010843_frag_3	ML00010843		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.707234
1042	1041	validation_extract	ML00010843_frag_4	ML00010843		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.707410
1043	1042	validation_extract	ML00010843_frag_5	ML00010843		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.707726
1044	1043	validation_extract	ML00008245_frag_0	ML00008245		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.767322
1045	1044	validation_extract	ML00008245_frag_1	ML00008245		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.767495
1046	1045	validation_extract	ML00008214_frag_0	ML00008214		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.841416
1047	1046	validation_extract	ML00008214_frag_1	ML00008214		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.841599
1048	1047	validation_extract	ML00008214_frag_2	ML00008214		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:57.841760
1049	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
1050	1049	validation_extract	ML00007659_frag_1	ML00007659		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.897949
1051	1050	validation_extract	ML00007659_frag_2	ML00007659		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.898132
1052	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
1053	1052	validation_extract	ML00007146_frag_1	ML00007146		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:57.982097
1054	1053	validation_extract	ML00007146_frag_2	ML00007146		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:57.982285
1055	1054	validation_extract	ML00007146_frag_3	ML00007146		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:57.982472
1056	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
1057	1056	validation_extract	ML00007651_frag_1	ML00007651		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.022249
1058	1057	validation_extract	ML00007651_frag_2	ML00007651		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.022417
1059	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
1060	1059	validation_extract	ML00002067_frag_1	ML00002067	CHEMBL3621526	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.059821
1061	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
1062	1061	validation_extract	ML00005328_frag_1	ML00005328		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.107342
1063	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
1064	1063	validation_extract	ML00005328_frag_3	ML00005328		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.108454
1065	1064	validation_extract	ML00005328_frag_4	ML00005328		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.108717
1066	1065	validation_extract	ML00005328_frag_5	ML00005328		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.108980
1067	1066	validation_extract	ML00007853_frag_0	ML00007853		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.170272
1068	1067	validation_extract	ML00008111_frag_0	ML00008111		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.241465
1069	1068	validation_extract	ML00008111_frag_1	ML00008111		5	[5*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:58.241647
1070	1069	validation_extract	ML00008111_frag_2	ML00008111		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:58.241801
1071	1070	validation_extract	ML00008111_frag_3	ML00008111		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.241947
1072	1071	validation_extract	ML00002078_frag_0	ML00002078	CHEMBL1688197	6	[6*]OCOCCOC	*OCOCCOC	True	1	True	SINGLE	2026-03-19 06:54:58.276353
1073	1072	validation_extract	ML00002078_frag_1	ML00002078	CHEMBL1688197	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.276663
1074	1073	validation_extract	ML00002078_frag_2	ML00002078	CHEMBL1688197	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.276884
1075	1074	validation_extract	ML00002078_frag_3	ML00002078	CHEMBL1688197	10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:58.277102
1076	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
1077	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
1078	1077	validation_extract	ML00007471_frag_2	ML00007471		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.320935
1079	1078	validation_extract	ML00007471_frag_3	ML00007471		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.321112
1080	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
1081	1080	validation_extract	ML00007434_frag_1	ML00007434		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.373758
1082	1081	validation_extract	ML00007434_frag_2	ML00007434		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.374007
1083	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
1084	1083	validation_extract	ML00010532_frag_1	ML00010532		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.459305
1085	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
1086	1085	validation_extract	ML00010532_frag_3	ML00010532		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.459862
1087	1086	validation_extract	ML00010532_frag_4	ML00010532		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.460061
1088	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
1089	1088	validation_extract	ML00010532_frag_6	ML00010532		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.460466
1090	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
1091	1090	validation_extract	ML00000706_frag_1	ML00000706	CHEMBL1240972	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.602998
1092	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
1093	1092	validation_extract	ML00000706_frag_3	ML00000706	CHEMBL1240972	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.604604
1094	1093	validation_extract	ML00000706_frag_4	ML00000706	CHEMBL1240972	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.604853
1095	1094	validation_extract	ML00000706_frag_5	ML00000706	CHEMBL1240972	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.605066
1096	1095	validation_extract	ML00008163_frag_0	ML00008163		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.649809
1097	1096	validation_extract	ML00008163_frag_1	ML00008163		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:58.650034
1098	1097	validation_extract	ML00008163_frag_2	ML00008163		12	[12*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.650223
1099	1098	validation_extract	ML00008153_frag_0	ML00008153		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.717634
1100	1099	validation_extract	ML00008153_frag_1	ML00008153		7	[7*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:54:58.717855
1101	1100	validation_extract	ML00008153_frag_2	ML00008153		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:58.718097
1102	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
1103	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
1104	1103	validation_extract	ML00002812_frag_2	ML00002812		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.755028
1105	1104	validation_extract	ML00002812_frag_3	ML00002812		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:58.755244
1106	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
1107	1106	validation_extract	ML00007653_frag_1	ML00007653		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.814514
1108	1107	validation_extract	ML00007653_frag_2	ML00007653		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.814742
1109	1108	validation_extract	ML00007653_frag_3	ML00007653		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.814929
1110	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
1111	1110	validation_extract	ML00007652_frag_1	ML00007652		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.895073
1112	1111	validation_extract	ML00007652_frag_2	ML00007652		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.895261
1113	1112	validation_extract	ML00007652_frag_3	ML00007652		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.895489
1114	1113	validation_extract	ML00008176_frag_0	ML00008176		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.946470
1115	1114	validation_extract	ML00008176_frag_1	ML00008176		5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:58.946674
1116	1115	validation_extract	ML00008176_frag_2	ML00008176		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.946844
1117	1116	validation_extract	ML00008176_frag_3	ML00008176		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.946997
1118	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
1119	1118	validation_extract	ML00010847_frag_1	ML00010847		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.984690
1120	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
1121	1120	validation_extract	ML00010847_frag_3	ML00010847		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:58.985075
1122	1121	validation_extract	ML00010847_frag_4	ML00010847		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.985243
1123	1122	validation_extract	ML00010847_frag_5	ML00010847		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:58.985406
1124	1123	validation_extract	ML00001831_frag_0	ML00001831	CHEMBL1669749	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.029464
1125	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
1126	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
1127	1126	validation_extract	ML00002756_frag_2	ML00002756		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.077692
1128	1127	validation_extract	ML00002756_frag_3	ML00002756		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.077914
1129	1128	validation_extract	ML00000119_frag_0	ML00000119	CHEMBL3087768	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.140741
1130	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
1131	1130	validation_extract	ML00000119_frag_2	ML00000119	CHEMBL3087768	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.141399
1132	1131	validation_extract	ML00009040_frag_0	ML00009040		3	[3*]C1CCC1	*C1CCC1	True	1	True	SINGLE	2026-03-19 06:54:59.220100
1133	1132	validation_extract	ML00009040_frag_1	ML00009040		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.220440
1134	1133	validation_extract	ML00009040_frag_2	ML00009040		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.220690
1135	1134	validation_extract	ML00009040_frag_3	ML00009040		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.220902
1136	1135	validation_extract	ML00002379_frag_0	ML00002379		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:59.272196
1137	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
1138	1137	validation_extract	ML00002379_frag_2	ML00002379		8	[8*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:54:59.272970
1139	1138	validation_extract	ML00002379_frag_3	ML00002379		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.273197
1140	1139	validation_extract	ML00008155_frag_0	ML00008155		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.330016
1141	1140	validation_extract	ML00008155_frag_1	ML00008155		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.330199
1142	1141	validation_extract	ML00007021_frag_0	ML00007021		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.362783
1143	1142	validation_extract	ML00006842_frag_0	ML00006842		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.430875
1144	1143	validation_extract	ML00002340_frag_0	ML00002340		3	[3*]CSC	*CSC	True	1	True	SINGLE	2026-03-19 06:54:59.455724
1145	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
1146	1145	validation_extract	ML00002340_frag_2	ML00002340		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.456364
1147	1146	validation_extract	ML00002340_frag_3	ML00002340		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.456590
1148	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
1149	1148	validation_extract	ML00009049_frag_1	ML00009049		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.500393
1150	1149	validation_extract	ML00009049_frag_2	ML00009049		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.500585
1151	1150	validation_extract	ML00009049_frag_3	ML00009049		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.500786
1152	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
1153	1152	validation_extract	ML00010838_frag_1	ML00010838		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.541405
1154	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
1155	1154	validation_extract	ML00010838_frag_3	ML00010838		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.541832
1156	1155	validation_extract	ML00010838_frag_4	ML00010838		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.542009
1157	1156	validation_extract	ML00010838_frag_5	ML00010838		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.542179
1158	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
1159	1158	validation_extract	ML00001157_frag_1	ML00001157	CHEMBL1242467	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.583329
1160	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
1161	1160	validation_extract	ML00001157_frag_3	ML00001157	CHEMBL1242467	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.583736
1162	1161	validation_extract	ML00001157_frag_4	ML00001157	CHEMBL1242467	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.583908
1163	1162	validation_extract	ML00001157_frag_5	ML00001157	CHEMBL1242467	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.584081
1164	1163	validation_extract	ML00007735_frag_0	ML00007735		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.630864
1165	1164	validation_extract	ML00007735_frag_1	ML00007735		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.631097
1166	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
1167	1166	validation_extract	ML00009976_frag_1	ML00009976		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.670251
1168	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
1169	1168	validation_extract	ML00009976_frag_3	ML00009976		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.670647
1170	1169	validation_extract	ML00009976_frag_4	ML00009976		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.670802
1171	1170	validation_extract	ML00009976_frag_5	ML00009976		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.670957
1172	1171	validation_extract	ML00008028_frag_0	ML00008028		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.721749
1173	1172	validation_extract	ML00008028_frag_1	ML00008028		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.721933
1174	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
1175	1174	validation_extract	ML00007353_frag_1	ML00007353		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.749914
1176	1175	validation_extract	ML00007353_frag_2	ML00007353		5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.750100
1177	1176	validation_extract	ML00007353_frag_3	ML00007353		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.750383
1178	1177	validation_extract	ML00007353_frag_4	ML00007353		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.750609
1179	1178	validation_extract	ML00007353_frag_5	ML00007353		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.750806
1180	1179	validation_extract	ML00007787_frag_0	ML00007787		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.802450
1181	1180	validation_extract	ML00007787_frag_1	ML00007787		12	[12*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.802807
1182	1181	validation_extract	ML00008062_frag_0	ML00008062		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.853872
1183	1182	validation_extract	ML00008062_frag_1	ML00008062		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.854080
1184	1183	validation_extract	ML00008062_frag_2	ML00008062		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:54:59.854252
1185	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
1186	1185	validation_extract	ML00010166_frag_1	ML00010166		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.904055
1187	1186	validation_extract	ML00010166_frag_2	ML00010166		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.904305
1188	1187	validation_extract	ML00010166_frag_3	ML00010166		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.904500
1189	1188	validation_extract	ML00010166_frag_4	ML00010166		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.904678
1190	1189	validation_extract	ML00010166_frag_5	ML00010166		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:54:59.904859
1191	1190	validation_extract	ML00010166_frag_6	ML00010166		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:54:59.905027
1192	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
1193	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
1194	1193	validation_extract	ML00002813_frag_2	ML00002813		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.094169
1195	1194	validation_extract	ML00002813_frag_3	ML00002813		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.094431
1196	1195	validation_extract	ML00008100_frag_0	ML00008100		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.145750
1197	1196	validation_extract	ML00008100_frag_1	ML00008100		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.145945
1198	1197	validation_extract	ML00008100_frag_2	ML00008100		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.146102
1199	1198	validation_extract	ML00008100_frag_3	ML00008100		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.146244
1200	1199	validation_extract	ML00008208_frag_0	ML00008208		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.183176
1201	1200	validation_extract	ML00008208_frag_1	ML00008208		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.183364
1202	1201	validation_extract	ML00008218_frag_0	ML00008218		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.235231
1203	1202	validation_extract	ML00008218_frag_1	ML00008218		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.235430
1204	1203	validation_extract	ML00002804_frag_0	ML00002804		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:00.294007
1205	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
1206	1205	validation_extract	ML00002804_frag_2	ML00002804		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.294708
1207	1206	validation_extract	ML00002804_frag_3	ML00002804		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.294937
1208	1207	validation_extract	ML00008156_frag_0	ML00008156		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.356578
1209	1208	validation_extract	ML00008156_frag_1	ML00008156		5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.356747
1210	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
1211	1210	validation_extract	ML00010836_frag_1	ML00010836		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.383425
1212	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
1213	1212	validation_extract	ML00010836_frag_3	ML00010836		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.383822
1214	1213	validation_extract	ML00010836_frag_4	ML00010836		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.383988
1215	1214	validation_extract	ML00010836_frag_5	ML00010836		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.384170
1216	1215	validation_extract	ML00008152_frag_0	ML00008152		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.481971
1217	1216	validation_extract	ML00008152_frag_1	ML00008152		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.482153
1218	1217	validation_extract	ML00006830_frag_0	ML00006830		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.509430
1219	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
1220	1219	validation_extract	ML00007555_frag_1	ML00007555		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.539083
1221	1220	validation_extract	ML00007555_frag_2	ML00007555		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.539256
1222	1221	validation_extract	ML00007555_frag_3	ML00007555		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.539422
1223	1222	validation_extract	ML00007555_frag_4	ML00007555		12	[12*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.539578
1224	1223	validation_extract	ML00005758_frag_0	ML00005758		3	[3*]CCC	*CCC	True	1	True	SINGLE	2026-03-19 06:55:00.576725
1225	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
1226	1225	validation_extract	ML00005758_frag_2	ML00005758		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.577381
1227	1226	validation_extract	ML00005758_frag_3	ML00005758		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.577599
1228	1227	validation_extract	ML00000262_frag_0	ML00000262	CHEMBL4105086	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.626305
1229	1228	validation_extract	ML00000262_frag_1	ML00000262	CHEMBL4105086	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.626498
1230	1229	validation_extract	ML00008113_frag_0	ML00008113		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.671484
1231	1230	validation_extract	ML00008113_frag_1	ML00008113		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.671640
1232	1231	validation_extract	ML00008113_frag_2	ML00008113		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.671784
1233	1232	validation_extract	ML00002639_frag_0	ML00002639		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:00.781965
1234	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
1235	1234	validation_extract	ML00002639_frag_2	ML00002639		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.782618
1236	1235	validation_extract	ML00002639_frag_3	ML00002639		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.782832
1237	1236	validation_extract	ML00008020_frag_0	ML00008020		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.817186
1238	1237	validation_extract	ML00008020_frag_1	ML00008020		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.817377
1239	1238	validation_extract	ML00008020_frag_2	ML00008020		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.817562
1240	1239	validation_extract	ML00001818_frag_0	ML00001818	CHEMBL3400934	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.854569
1241	1240	validation_extract	ML00001818_frag_1	ML00001818	CHEMBL3400934	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.854733
1242	1241	validation_extract	ML00001818_frag_2	ML00001818	CHEMBL3400934	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.854897
1243	1242	validation_extract	ML00001818_frag_3	ML00001818	CHEMBL3400934	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.855053
1244	1243	validation_extract	ML00008191_frag_0	ML00008191		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.896093
1245	1244	validation_extract	ML00008191_frag_1	ML00008191		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.896276
1246	1245	validation_extract	ML00008191_frag_2	ML00008191		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:00.896442
1247	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
1248	1247	validation_extract	ML00007482_frag_1	ML00007482		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.926237
1249	1248	validation_extract	ML00007482_frag_2	ML00007482		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.926424
1250	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
1251	1250	validation_extract	ML00007647_frag_1	ML00007647		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:00.958401
1252	1251	validation_extract	ML00007647_frag_2	ML00007647		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.958590
1253	1252	validation_extract	ML00007647_frag_3	ML00007647		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:00.958761
1254	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
1255	1254	validation_extract	ML00010860_frag_1	ML00010860		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.035473
1256	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
1257	1256	validation_extract	ML00010860_frag_3	ML00010860		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.036730
1258	1257	validation_extract	ML00010860_frag_4	ML00010860		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.036929
1259	1258	validation_extract	ML00010860_frag_5	ML00010860		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.037115
1260	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
1261	1260	validation_extract	ML00002066_frag_1	ML00002066	CHEMBL3623741	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.081093
1262	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
1263	1262	validation_extract	ML00010844_frag_1	ML00010844		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.118602
1264	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
1265	1264	validation_extract	ML00010844_frag_3	ML00010844		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.119656
1266	1265	validation_extract	ML00010844_frag_4	ML00010844		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.120195
1267	1266	validation_extract	ML00010844_frag_5	ML00010844		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.120401
1268	1267	validation_extract	ML00009238_frag_0	ML00009238		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:01.164619
1269	1268	validation_extract	ML00009238_frag_1	ML00009238		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.165052
1270	1269	validation_extract	ML00009238_frag_2	ML00009238		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.165268
1271	1270	validation_extract	ML00009238_frag_3	ML00009238		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.165516
1272	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
1273	1272	validation_extract	ML00007455_frag_1	ML00007455		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.203415
1274	1273	validation_extract	ML00007455_frag_2	ML00007455		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.203892
1275	1274	validation_extract	ML00001829_frag_0	ML00001829	CHEMBL1077886	4	[4*]I	*I	True	1	True	SINGLE	2026-03-19 06:55:01.311906
1276	1275	validation_extract	ML00001829_frag_1	ML00001829	CHEMBL1077886	5	[5*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.312106
1277	1276	validation_extract	ML00001829_frag_2	ML00001829	CHEMBL1077886	6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.312287
1278	1277	validation_extract	ML00001829_frag_3	ML00001829	CHEMBL1077886	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.312444
1279	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
1280	1279	validation_extract	ML00007145_frag_1	ML00007145		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.363022
1281	1280	validation_extract	ML00007145_frag_2	ML00007145		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.363203
1282	1281	validation_extract	ML00007145_frag_3	ML00007145		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:01.363390
1283	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
1284	1283	validation_extract	ML00007568_frag_1	ML00007568		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.399775
1285	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
1286	1285	validation_extract	ML00009296_frag_1	ML00009296		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.444910
1287	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
1288	1287	validation_extract	ML00009296_frag_3	ML00009296		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.445364
1289	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
1290	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
1291	1290	validation_extract	ML00008058_frag_0	ML00008058		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.514973
1292	1291	validation_extract	ML00008058_frag_1	ML00008058		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.515146
1293	1292	validation_extract	ML00008058_frag_2	ML00008058		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.515292
1294	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
1295	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
1296	1295	validation_extract	ML00002398_frag_2	ML00002398		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.548765
1297	1296	validation_extract	ML00002398_frag_3	ML00002398		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.548996
1298	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
1299	1298	validation_extract	ML00010837_frag_1	ML00010837		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.600274
1300	1299	validation_extract	ML00010837_frag_2	ML00010837		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.600486
1301	1300	validation_extract	ML00010837_frag_3	ML00010837		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.600775
1302	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
1303	1302	validation_extract	ML00010837_frag_5	ML00010837		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.601234
1304	1303	validation_extract	ML00002402_frag_0	ML00002402		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:01.647917
1305	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
1306	1305	validation_extract	ML00002402_frag_2	ML00002402		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.648800
1307	1306	validation_extract	ML00002402_frag_3	ML00002402		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.649042
1308	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
1309	1308	validation_extract	ML00007650_frag_1	ML00007650		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.729468
1310	1309	validation_extract	ML00007650_frag_2	ML00007650		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.729666
1311	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
1312	1311	validation_extract	ML00007532_frag_1	ML00007532		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.771292
1313	1312	validation_extract	ML00007532_frag_2	ML00007532		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.771462
1314	1313	validation_extract	ML00007532_frag_3	ML00007532		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.771695
1315	1314	validation_extract	ML00007532_frag_4	ML00007532		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.771930
1316	1315	validation_extract	ML00007532_frag_5	ML00007532		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.772119
1317	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
1318	1317	validation_extract	ML00007532_frag_7	ML00007532		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.772701
1319	1318	validation_extract	ML00009904_frag_0	ML00009904		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:01.824078
1320	1319	validation_extract	ML00009904_frag_1	ML00009904		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.824300
1321	1320	validation_extract	ML00009904_frag_2	ML00009904		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.824518
1322	1321	validation_extract	ML00009904_frag_3	ML00009904		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.824720
1323	1322	validation_extract	ML00008061_frag_0	ML00008061		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.881257
1324	1323	validation_extract	ML00008061_frag_1	ML00008061		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.881431
1325	1324	validation_extract	ML00008061_frag_2	ML00008061		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.881577
1326	1325	validation_extract	ML00001836_frag_0	ML00001836	CHEMBL3916007	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.912391
1327	1326	validation_extract	ML00001836_frag_1	ML00001836	CHEMBL3916007	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:01.912592
1328	1327	validation_extract	ML00008219_frag_0	ML00008219		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:01.962736
1329	1328	validation_extract	ML00008219_frag_1	ML00008219		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:01.962936
1330	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
1331	1330	validation_extract	ML00001194_frag_1	ML00001194	CHEMBL2420698	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.036350
1332	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
1333	1332	validation_extract	ML00001194_frag_3	ML00001194	CHEMBL2420698	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.037066
1334	1333	validation_extract	ML00001194_frag_4	ML00001194	CHEMBL2420698	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.037252
1335	1334	validation_extract	ML00001194_frag_5	ML00001194	CHEMBL2420698	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.037442
1336	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
1337	1336	validation_extract	ML00007364_frag_1	ML00007364		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.081876
1338	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
1339	1338	validation_extract	ML00007364_frag_3	ML00007364		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.082269
1340	1339	validation_extract	ML00007364_frag_4	ML00007364		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.082426
1341	1340	validation_extract	ML00007364_frag_5	ML00007364		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.082604
1342	1341	validation_extract	ML00009056_frag_0	ML00009056		3	[3*]CCCC	*CCCC	True	1	True	SINGLE	2026-03-19 06:55:02.136329
1343	1342	validation_extract	ML00009056_frag_1	ML00009056		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.136936
1344	1343	validation_extract	ML00009056_frag_2	ML00009056		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.137322
1345	1344	validation_extract	ML00009056_frag_3	ML00009056		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.137565
1346	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
1347	1346	validation_extract	ML00000876_frag_1	ML00000876	CHEMBL1240974	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.175454
1348	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
1349	1348	validation_extract	ML00000876_frag_3	ML00000876	CHEMBL1240974	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.176785
1350	1349	validation_extract	ML00000876_frag_4	ML00000876	CHEMBL1240974	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.177092
1351	1350	validation_extract	ML00000876_frag_5	ML00000876	CHEMBL1240974	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.177377
1352	1351	validation_extract	ML00005779_frag_0	ML00005779		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:02.232716
1353	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
1354	1353	validation_extract	ML00005779_frag_2	ML00005779		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.233408
1355	1354	validation_extract	ML00005779_frag_3	ML00005779		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.233658
1356	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
1357	1356	validation_extract	ML00010834_frag_1	ML00010834		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.269318
1358	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
1359	1358	validation_extract	ML00010834_frag_3	ML00010834		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.269873
1360	1359	validation_extract	ML00010834_frag_4	ML00010834		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.270075
1361	1360	validation_extract	ML00010834_frag_5	ML00010834		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.270372
1362	1361	validation_extract	ML00006755_frag_0	ML00006755		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:02.360187
1363	1362	validation_extract	ML00006755_frag_1	ML00006755		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.360378
1364	1363	validation_extract	ML00006755_frag_2	ML00006755		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.360623
1365	1364	validation_extract	ML00006755_frag_3	ML00006755		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.360809
1366	1365	validation_extract	ML00006755_frag_4	ML00006755		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.360985
1367	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
1368	1367	validation_extract	ML00006755_frag_6	ML00006755		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.361484
1369	1368	validation_extract	ML00002702_frag_0	ML00002702		3	[3*]C1CCC1	*C1CCC1	True	1	True	SINGLE	2026-03-19 06:55:02.409752
1370	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
1371	1370	validation_extract	ML00002702_frag_2	ML00002702		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.410453
1372	1371	validation_extract	ML00002702_frag_3	ML00002702		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.410686
1373	1372	validation_extract	ML00008246_frag_0	ML00008246		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.461535
1374	1373	validation_extract	ML00008246_frag_1	ML00008246		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.461726
1375	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
1376	1375	validation_extract	ML00007480_frag_1	ML00007480		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.496689
1377	1376	validation_extract	ML00002803_frag_0	ML00002803		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:02.546895
1378	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
1379	1378	validation_extract	ML00002803_frag_2	ML00002803		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.547585
1380	1379	validation_extract	ML00002803_frag_3	ML00002803		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.547832
1381	1380	validation_extract	ML00001792_frag_0	ML00001792	CHEMBL1669746	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.584558
1382	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
1383	1382	validation_extract	ML00006841_frag_1	ML00006841		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.607173
1384	1383	validation_extract	ML00006841_frag_2	ML00006841		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.607337
1385	1384	validation_extract	ML00006841_frag_3	ML00006841		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.607504
1386	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
1387	1386	validation_extract	ML00007533_frag_1	ML00007533		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.643284
1388	1387	validation_extract	ML00007533_frag_2	ML00007533		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.643467
1389	1388	validation_extract	ML00007533_frag_3	ML00007533		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.643646
1390	1389	validation_extract	ML00007533_frag_4	ML00007533		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.643810
1391	1390	validation_extract	ML00007533_frag_5	ML00007533		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.644012
1392	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
1393	1392	validation_extract	ML00007533_frag_7	ML00007533		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.644619
1394	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
1395	1394	validation_extract	ML00010862_frag_1	ML00010862		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.704451
1396	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
1397	1396	validation_extract	ML00010862_frag_3	ML00010862		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.704960
1398	1397	validation_extract	ML00010862_frag_4	ML00010862		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.705137
1399	1398	validation_extract	ML00010862_frag_5	ML00010862		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.705317
1400	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
1401	1400	validation_extract	ML00007151_frag_1	ML00007151		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.749923
1402	1401	validation_extract	ML00007151_frag_2	ML00007151		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.750111
1403	1402	validation_extract	ML00007151_frag_3	ML00007151		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:02.750320
1404	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
1405	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
1406	1405	validation_extract	ML00005778_frag_2	ML00005778		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.826877
1407	1406	validation_extract	ML00005778_frag_3	ML00005778		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:02.827137
1408	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
1409	1408	validation_extract	ML00010906_frag_1	ML00010906		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.873029
1410	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
1411	1410	validation_extract	ML00010906_frag_3	ML00010906		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.873482
1412	1411	validation_extract	ML00010906_frag_4	ML00010906		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.873747
1413	1412	validation_extract	ML00010906_frag_5	ML00010906		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.873934
1414	1413	validation_extract	ML00010906_frag_6	ML00010906		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:02.874112
1415	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
1416	1415	validation_extract	ML00002029_frag_1	ML00002029	CHEMBL3623743	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:02.936505
1417	1416	validation_extract	ML00008250_frag_0	ML00008250		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.008171
1418	1417	validation_extract	ML00003458_frag_0	ML00003458		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:03.041137
1419	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
1420	1419	validation_extract	ML00003458_frag_2	ML00003458		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.041853
1421	1420	validation_extract	ML00003458_frag_3	ML00003458		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.042134
1422	1421	validation_extract	ML00005776_frag_0	ML00005776		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:03.087343
1423	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
1424	1423	validation_extract	ML00005776_frag_2	ML00005776		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.088069
1425	1424	validation_extract	ML00005776_frag_3	ML00005776		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.088290
1426	1425	validation_extract	ML00008154_frag_0	ML00008154		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.155290
1427	1426	validation_extract	ML00002640_frag_0	ML00002640		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:03.179376
1428	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
1429	1428	validation_extract	ML00002640_frag_2	ML00002640		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.179985
1430	1429	validation_extract	ML00002640_frag_3	ML00002640		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.180197
1431	1430	validation_extract	ML00008192_frag_0	ML00008192		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.250947
1432	1431	validation_extract	ML00008192_frag_1	ML00008192		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.251119
1433	1432	validation_extract	ML00008192_frag_2	ML00008192		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.251276
1434	1433	validation_extract	ML00002342_frag_0	ML00002342		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:03.286427
1435	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
1436	1435	validation_extract	ML00002342_frag_2	ML00002342		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.287231
1437	1436	validation_extract	ML00002342_frag_3	ML00002342		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.287449
1438	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
1439	1438	validation_extract	ML00007534_frag_1	ML00007534		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.324238
1440	1439	validation_extract	ML00007534_frag_2	ML00007534		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.324400
1441	1440	validation_extract	ML00007534_frag_3	ML00007534		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.324577
1442	1441	validation_extract	ML00007534_frag_4	ML00007534		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.324745
1443	1442	validation_extract	ML00007534_frag_5	ML00007534		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.324899
1444	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
1445	1444	validation_extract	ML00007534_frag_7	ML00007534		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.325439
1446	1445	validation_extract	ML00000024_frag_0	ML00000024	CHEMBL482050	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.373755
1447	1446	validation_extract	ML00000024_frag_1	ML00000024	CHEMBL482050	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.373935
1448	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
1449	1448	validation_extract	ML00010722_frag_1	ML00010722		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.414599
1450	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
1451	1450	validation_extract	ML00010722_frag_3	ML00010722		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.415040
1452	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
1453	1452	validation_extract	ML00010722_frag_5	ML00010722		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.415471
1454	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
1455	1454	validation_extract	ML00010329_frag_1	ML00010329		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.498396
1456	1455	validation_extract	ML00010329_frag_2	ML00010329		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.498574
1457	1456	validation_extract	ML00010329_frag_3	ML00010329		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.498763
1458	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
1459	1458	validation_extract	ML00007541_frag_1	ML00007541		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.550888
1460	1459	validation_extract	ML00007541_frag_2	ML00007541		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.551069
1461	1460	validation_extract	ML00007541_frag_3	ML00007541		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.551231
1462	1461	validation_extract	ML00007541_frag_4	ML00007541		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.551403
1463	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
1464	1463	validation_extract	ML00007541_frag_6	ML00007541		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.551987
1465	1464	validation_extract	ML00007793_frag_0	ML00007793		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.598442
1466	1465	validation_extract	ML00007793_frag_1	ML00007793		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.598680
1467	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
1468	1467	validation_extract	ML00010842_frag_1	ML00010842		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.656769
1469	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
1470	1469	validation_extract	ML00010842_frag_3	ML00010842		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.657184
1471	1470	validation_extract	ML00010842_frag_4	ML00010842		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.657362
1472	1471	validation_extract	ML00010842_frag_5	ML00010842		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.657542
1473	1472	validation_extract	ML00010842_frag_6	ML00010842		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.657793
1474	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
1475	1474	validation_extract	ML00010480_frag_1	ML00010480		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.712952
1476	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
1477	1476	validation_extract	ML00010480_frag_3	ML00010480		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.713402
1478	1477	validation_extract	ML00008055_frag_0	ML00008055		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.749529
1479	1478	validation_extract	ML00008055_frag_1	ML00008055		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.749702
1480	1479	validation_extract	ML00007538_frag_0	ML00007538		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:03.777746
1481	1480	validation_extract	ML00007538_frag_1	ML00007538		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.777971
1482	1481	validation_extract	ML00007538_frag_2	ML00007538		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.778158
1483	1482	validation_extract	ML00007538_frag_3	ML00007538		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:03.778339
1484	1483	validation_extract	ML00007538_frag_4	ML00007538		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.778499
1485	1484	validation_extract	ML00007538_frag_5	ML00007538		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.778672
1486	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
1487	1486	validation_extract	ML00007538_frag_7	ML00007538		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.779600
1488	1487	validation_extract	ML00010169_frag_0	ML00010169		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.869929
1489	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
1490	1489	validation_extract	ML00007248_frag_1	ML00007248		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.965457
1491	1490	validation_extract	ML00007248_frag_2	ML00007248		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:03.965636
1492	1491	validation_extract	ML00007248_frag_3	ML00007248		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:03.965816
1493	1492	validation_extract	ML00010149_frag_0	ML00010149		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:03.999898
1494	1493	validation_extract	ML00008205_frag_0	ML00008205		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.029704
1495	1494	validation_extract	ML00008205_frag_1	ML00008205		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.029900
1496	1495	validation_extract	ML00008051_frag_0	ML00008051		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.094042
1497	1496	validation_extract	ML00008212_frag_0	ML00008212		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.118284
1498	1497	validation_extract	ML00008212_frag_1	ML00008212		6	[6*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.118480
1499	1498	validation_extract	ML00008212_frag_2	ML00008212		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.118755
1500	1499	validation_extract	ML00008212_frag_3	ML00008212		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.118961
1501	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
1502	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
1503	1502	validation_extract	ML00005752_frag_2	ML00005752		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.156941
1504	1503	validation_extract	ML00005752_frag_3	ML00005752		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.157172
1505	1504	validation_extract	ML00007535_frag_0	ML00007535		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:04.222689
1506	1505	validation_extract	ML00007535_frag_1	ML00007535		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.222926
1507	1506	validation_extract	ML00007535_frag_2	ML00007535		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.223096
1508	1507	validation_extract	ML00007535_frag_3	ML00007535		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.223270
1509	1508	validation_extract	ML00007535_frag_4	ML00007535		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.223434
1510	1509	validation_extract	ML00007535_frag_5	ML00007535		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.223590
1511	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
1512	1511	validation_extract	ML00007535_frag_7	ML00007535		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.224086
1513	1512	validation_extract	ML00008065_frag_0	ML00008065		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.309169
1514	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
1515	1514	validation_extract	ML00002105_frag_1	ML00002105	CHEMBL2420696	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.374305
1516	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
1517	1516	validation_extract	ML00002105_frag_3	ML00002105	CHEMBL2420696	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.374724
1518	1517	validation_extract	ML00002105_frag_4	ML00002105	CHEMBL2420696	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.374914
1519	1518	validation_extract	ML00002105_frag_5	ML00002105	CHEMBL2420696	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.375096
1520	1519	validation_extract	ML00002403_frag_0	ML00002403		3	[3*]C=CCC	*C=CCC	True	1	True	SINGLE	2026-03-19 06:55:04.443714
1521	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
1522	1521	validation_extract	ML00002403_frag_2	ML00002403		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.444370
1523	1522	validation_extract	ML00002403_frag_3	ML00002403		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.444589
1524	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
1525	1524	validation_extract	ML00007540_frag_1	ML00007540		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.554387
1526	1525	validation_extract	ML00007540_frag_2	ML00007540		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.554559
1527	1526	validation_extract	ML00007540_frag_3	ML00007540		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.554714
1528	1527	validation_extract	ML00007540_frag_4	ML00007540		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.554883
1529	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
1530	1529	validation_extract	ML00007540_frag_6	ML00007540		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.555384
1531	1530	validation_extract	ML00000115_frag_0	ML00000115	CHEMBL3087767	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.622488
1532	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
1533	1532	validation_extract	ML00000115_frag_2	ML00000115	CHEMBL3087767	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.622998
1534	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
1535	1534	validation_extract	ML00009162_frag_1	ML00009162		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.655267
1536	1535	validation_extract	ML00009162_frag_2	ML00009162		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.655454
1537	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
1538	1537	validation_extract	ML00004282_frag_0	ML00004282		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:04.716889
1539	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
1540	1539	validation_extract	ML00004282_frag_2	ML00004282		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.717513
1541	1540	validation_extract	ML00004282_frag_3	ML00004282		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.717728
1542	1541	validation_extract	ML00008041_frag_0	ML00008041		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.775452
1543	1542	validation_extract	ML00008244_frag_0	ML00008244		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.805665
1544	1543	validation_extract	ML00008244_frag_1	ML00008244		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.805846
1545	1544	validation_extract	ML00007832_frag_0	ML00007832		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:04.841281
1546	1545	validation_extract	ML00007832_frag_1	ML00007832		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.841453
1547	1546	validation_extract	ML00007832_frag_2	ML00007832		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.841611
1548	1547	validation_extract	ML00007832_frag_3	ML00007832		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:04.841760
1549	1548	validation_extract	ML00007832_frag_4	ML00007832		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.841902
1550	1549	validation_extract	ML00007832_frag_5	ML00007832		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.842048
1551	1550	validation_extract	ML00007832_frag_6	ML00007832		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.842193
1552	1551	validation_extract	ML00007832_frag_7	ML00007832		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.842334
1553	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
1554	1553	validation_extract	ML00010236_frag_1	ML00010236		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.904921
1555	1554	validation_extract	ML00010236_frag_2	ML00010236		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.905103
1556	1555	validation_extract	ML00010236_frag_3	ML00010236		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.905283
1557	1556	validation_extract	ML00010236_frag_4	ML00010236		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.905454
1558	1557	validation_extract	ML00010236_frag_5	ML00010236		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:04.905620
1559	1558	validation_extract	ML00008077_frag_0	ML00008077		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:04.961635
1560	1559	validation_extract	ML00007854_frag_0	ML00007854		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.013573
1561	1560	validation_extract	ML00005777_frag_0	ML00005777		3	[3*]C1CCC1	*C1CCC1	True	1	True	SINGLE	2026-03-19 06:55:05.038383
1562	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
1563	1562	validation_extract	ML00005777_frag_2	ML00005777		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.039016
1564	1563	validation_extract	ML00005777_frag_3	ML00005777		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.039238
1565	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
1566	1565	validation_extract	ML00007254_frag_1	ML00007254		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.088293
1567	1566	validation_extract	ML00007254_frag_2	ML00007254		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.088477
1568	1567	validation_extract	ML00007254_frag_3	ML00007254		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:05.088665
1569	1568	validation_extract	ML00007976_frag_0	ML00007976		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.160550
1570	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
1571	1570	validation_extract	ML00010877_frag_1	ML00010877		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.190836
1572	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
1573	1572	validation_extract	ML00010877_frag_3	ML00010877		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.191244
1574	1573	validation_extract	ML00010877_frag_4	ML00010877		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.191418
1575	1574	validation_extract	ML00010877_frag_5	ML00010877		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.191592
1576	1575	validation_extract	ML00007977_frag_0	ML00007977		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.254566
1577	1576	validation_extract	ML00002635_frag_0	ML00002635		3	[3*]CSC	*CSC	True	1	True	SINGLE	2026-03-19 06:55:05.290712
1578	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
1579	1578	validation_extract	ML00002635_frag_2	ML00002635		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.291360
1580	1579	validation_extract	ML00002635_frag_3	ML00002635		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.291583
1581	1580	validation_extract	ML00000112_frag_0	ML00000112	CHEMBL3087769	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.326571
1582	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
1583	1582	validation_extract	ML00000112_frag_2	ML00000112	CHEMBL3087769	9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.327110
1584	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
1585	1584	validation_extract	ML00007433_frag_1	ML00007433		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.366174
1586	1585	validation_extract	ML00007433_frag_2	ML00007433		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.366358
1587	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
1588	1587	validation_extract	ML00004659_frag_1	ML00004659		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.397369
1589	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
1590	1589	validation_extract	ML00004659_frag_3	ML00004659		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.398267
1591	1590	validation_extract	ML00004659_frag_4	ML00004659		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.398524
1592	1591	validation_extract	ML00004659_frag_5	ML00004659		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.398756
1593	1592	validation_extract	ML00008162_frag_0	ML00008162		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.453816
1594	1593	validation_extract	ML00008162_frag_1	ML00008162		7	[7*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:05.454021
1595	1594	validation_extract	ML00008162_frag_2	ML00008162		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.454190
1596	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
1597	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
1598	1597	validation_extract	ML00000274_frag_2	ML00000274	CHEMBL3220169	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.484376
1599	1598	validation_extract	ML00000274_frag_3	ML00000274	CHEMBL3220169	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.484550
1600	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
1601	1600	validation_extract	ML00007539_frag_1	ML00007539		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.518022
1602	1601	validation_extract	ML00007539_frag_2	ML00007539		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.518281
1603	1602	validation_extract	ML00007539_frag_3	ML00007539		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.518598
1604	1603	validation_extract	ML00007539_frag_4	ML00007539		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.518860
1605	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
1606	1605	validation_extract	ML00007539_frag_6	ML00007539		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.519498
1607	1606	validation_extract	ML00008118_frag_0	ML00008118		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.569120
1608	1607	validation_extract	ML00008118_frag_1	ML00008118		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.569464
1609	1608	validation_extract	ML00008118_frag_2	ML00008118		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.569728
1610	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
1611	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
1612	1611	validation_extract	ML00007175_frag_1	ML00007175		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.608961
1613	1612	validation_extract	ML00007175_frag_2	ML00007175		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.609139
1614	1613	validation_extract	ML00007175_frag_3	ML00007175		6	[6*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:05.609319
1615	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
1616	1615	validation_extract	ML00010841_frag_1	ML00010841		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.642983
1617	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
1618	1617	validation_extract	ML00010841_frag_3	ML00010841		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.643424
1619	1618	validation_extract	ML00010841_frag_4	ML00010841		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.643609
1620	1619	validation_extract	ML00010841_frag_5	ML00010841		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.643804
1621	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
1622	1621	validation_extract	ML00007649_frag_1	ML00007649		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.685328
1623	1622	validation_extract	ML00007649_frag_2	ML00007649		6	[6*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.685505
1624	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
1625	1624	validation_extract	ML00002065_frag_1	ML00002065	CHEMBL3623740	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.722650
1626	1625	validation_extract	ML00006847_frag_0	ML00006847		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.774179
1627	1626	validation_extract	ML00008194_frag_0	ML00008194		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.796263
1628	1627	validation_extract	ML00008194_frag_1	ML00008194		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.796447
1629	1628	validation_extract	ML00008194_frag_2	ML00008194		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.796614
1630	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
1631	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
1632	1631	validation_extract	ML00002701_frag_2	ML00002701		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.833704
1633	1632	validation_extract	ML00002701_frag_3	ML00002701		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.833919
1634	1633	validation_extract	ML00008066_frag_0	ML00008066		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.926086
1635	1634	validation_extract	ML00008213_frag_0	ML00008213		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:05.975221
1636	1635	validation_extract	ML00008213_frag_1	ML00008213		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:05.975394
1637	1636	validation_extract	ML00008213_frag_2	ML00008213		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:05.975549
1638	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
1639	1638	validation_extract	ML00010310_frag_1	ML00010310		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.072649
1640	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
1641	1640	validation_extract	ML00010310_frag_3	ML00010310		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.073048
1642	1641	validation_extract	ML00010310_frag_4	ML00010310		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.073213
1643	1642	validation_extract	ML00010310_frag_5	ML00010310		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.073382
1644	1643	validation_extract	ML00008199_frag_0	ML00008199		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.113299
1645	1644	validation_extract	ML00008199_frag_1	ML00008199		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.113496
1646	1645	validation_extract	ML00008199_frag_2	ML00008199		9	[9*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:06.113664
1647	1646	validation_extract	ML00007370_frag_0	ML00007370		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.167891
1648	1647	validation_extract	ML00007370_frag_1	ML00007370		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.168177
1649	1648	validation_extract	ML00007775_frag_0	ML00007775		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.228576
1650	1649	validation_extract	ML00007775_frag_1	ML00007775		11	[11*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:06.228800
1651	1650	validation_extract	ML00007020_frag_0	ML00007020		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.255828
1652	1651	validation_extract	ML00007020_frag_1	ML00007020		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.256042
1653	1652	validation_extract	ML00007020_frag_2	ML00007020		12	[12*][Se]c1ccccc1	*[Se]c1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:06.256311
1654	1653	validation_extract	ML00008035_frag_0	ML00008035		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.295146
1655	1654	validation_extract	ML00008253_frag_0	ML00008253		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.374949
1656	1655	validation_extract	ML00008253_frag_1	ML00008253		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.375146
1657	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
1658	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
1659	1658	validation_extract	ML00002237_frag_2	ML00002237		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:06.414384
1660	1659	validation_extract	ML00008025_frag_0	ML00008025		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:06.453656
1661	1660	validation_extract	ML00001877_frag_0	ML00001877	CHEMBL1079179	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.483513
1662	1661	validation_extract	ML00001877_frag_1	ML00001877	CHEMBL1079179	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.483692
1663	1662	validation_extract	ML00001877_frag_2	ML00001877	CHEMBL1079179	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.483858
1664	1663	validation_extract	ML00001877_frag_3	ML00001877	CHEMBL1079179	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.484011
1665	1664	validation_extract	ML00006700_frag_0	ML00006700		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.526706
1666	1665	validation_extract	ML00006700_frag_1	ML00006700		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.526915
1667	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
1668	1667	validation_extract	ML00008554_frag_0	ML00008554		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.576803
1669	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
1670	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
1671	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
1672	1671	validation_extract	ML00002236_frag_2	ML00002236		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:06.611427
1673	1672	validation_extract	ML00008331_frag_0	ML00008331		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.655714
1674	1673	validation_extract	ML00008331_frag_1	ML00008331		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.655885
1675	1674	validation_extract	ML00008331_frag_2	ML00008331		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.656046
1676	1675	validation_extract	ML00008331_frag_3	ML00008331		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.656195
1677	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
1678	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
1679	1678	validation_extract	ML00002502_frag_2	ML00002502		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:06.689977
1680	1679	validation_extract	ML00008147_frag_0	ML00008147		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.727539
1681	1680	validation_extract	ML00008147_frag_1	ML00008147		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.727763
1682	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
1683	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
1684	1683	validation_extract	ML00002254_frag_2	ML00002254		13	[13*]=CCCNCC	*=CCCNCC	True	1	True	DOUBLE	2026-03-19 06:55:06.756212
1685	1684	validation_extract	ML00008440_frag_0	ML00008440		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.817299
1686	1685	validation_extract	ML00008440_frag_1	ML00008440		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.817529
1687	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
1688	1687	validation_extract	ML00006716_frag_1	ML00006716		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.844608
1689	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
1690	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
1691	1690	validation_extract	ML00003365_frag_2	ML00003365		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:06.942413
1692	1691	validation_extract	ML00000025_frag_0	ML00000025	CHEMBL1987060	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:06.994349
1693	1692	validation_extract	ML00000025_frag_1	ML00000025	CHEMBL1987060	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:06.994795
1694	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
1695	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
1696	1695	validation_extract	ML00002267_frag_2	ML00002267		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:07.037509
1697	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
1698	1697	validation_extract	ML00006815_frag_0	ML00006815		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.099853
1699	1698	validation_extract	ML00006815_frag_1	ML00006815		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.100080
1700	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
1701	1700	validation_extract	ML00006947_frag_0	ML00006947		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.183568
1702	1701	validation_extract	ML00006947_frag_1	ML00006947		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.183776
1703	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
1704	1703	validation_extract	ML00008553_frag_0	ML00008553		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.221395
1705	1704	validation_extract	ML00008553_frag_1	ML00008553		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.221599
1706	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
1707	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
1708	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
1709	1708	validation_extract	ML00008222_frag_0	ML00008222		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.379898
1710	1709	validation_extract	ML00008222_frag_1	ML00008222		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.380124
1711	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
1712	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
1713	1712	validation_extract	ML00006665_frag_1	ML00006665		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.433476
1714	1713	validation_extract	ML00008306_frag_0	ML00008306		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.524964
1715	1714	validation_extract	ML00008306_frag_1	ML00008306		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.525168
1716	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
1717	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
1718	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
1719	1718	validation_extract	ML00002483_frag_2	ML00002483		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:07.573916
1720	1719	validation_extract	ML00006876_frag_0	ML00006876		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.605409
1721	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
1722	1721	validation_extract	ML00008299_frag_0	ML00008299		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.678885
1723	1722	validation_extract	ML00008299_frag_1	ML00008299		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.679099
1724	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
1725	1724	validation_extract	ML00007077_frag_0	ML00007077		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:07.716944
1726	1725	validation_extract	ML00007077_frag_1	ML00007077		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.717123
1727	1726	validation_extract	ML00001894_frag_0	ML00001894	CHEMBL1082035	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.748900
1728	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
1729	1728	validation_extract	ML00001894_frag_2	ML00001894	CHEMBL1082035	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.749348
1730	1729	validation_extract	ML00001894_frag_3	ML00001894	CHEMBL1082035	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.749514
1731	1730	validation_extract	ML00008291_frag_0	ML00008291		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.803386
1732	1731	validation_extract	ML00008291_frag_1	ML00008291		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.803620
1733	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
1734	1733	validation_extract	ML00006936_frag_0	ML00006936		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:07.833604
1735	1734	validation_extract	ML00006936_frag_1	ML00006936		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:07.833814
1736	1735	validation_extract	ML00006936_frag_2	ML00006936		12	[12*]SCCCCO	*SCCCCO	True	1	True	SINGLE	2026-03-19 06:55:07.834026
1737	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
1738	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
1739	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
1740	1739	validation_extract	ML00003236_frag_2	ML00003236		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:07.956842
1741	1740	validation_extract	ML00006658_frag_0	ML00006658		3	[3*]CCc1ccccc1	*CCc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:08.025450
1742	1741	validation_extract	ML00006954_frag_0	ML00006954		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.119013
1743	1742	validation_extract	ML00006954_frag_1	ML00006954		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.119417
1744	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
1745	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
1746	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
1747	1746	validation_extract	ML00004084_frag_2	ML00004084		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:08.150287
1748	1747	validation_extract	ML00007045_frag_0	ML00007045		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:08.188651
1749	1748	validation_extract	ML00007121_frag_0	ML00007121		3	[3*]COc1ccccc1	*COc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:08.235594
1750	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
1751	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
1752	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
1753	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
1754	1753	validation_extract	ML00002833_frag_2	ML00002833		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:08.392906
1755	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
1756	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
1757	1756	validation_extract	ML00002496_frag_2	ML00002496		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:08.471351
1758	1757	validation_extract	ML00008805_frag_0	ML00008805		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.502404
1759	1758	validation_extract	ML00008805_frag_1	ML00008805		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.502687
1760	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
1761	1760	validation_extract	ML00008459_frag_0	ML00008459		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:08.610317
1762	1761	validation_extract	ML00008755_frag_0	ML00008755		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.653765
1763	1762	validation_extract	ML00008755_frag_1	ML00008755		11	[11*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:08.653966
1764	1763	validation_extract	ML00008252_frag_0	ML00008252		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.687629
1765	1764	validation_extract	ML00008252_frag_1	ML00008252		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.687816
1766	1765	validation_extract	ML00008297_frag_0	ML00008297		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.756996
1767	1766	validation_extract	ML00008297_frag_1	ML00008297		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.757213
1768	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
1769	1768	validation_extract	ML00008145_frag_0	ML00008145		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.788700
1770	1769	validation_extract	ML00008145_frag_1	ML00008145		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.788981
1771	1770	validation_extract	ML00008185_frag_0	ML00008185		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.824308
1772	1771	validation_extract	ML00008185_frag_1	ML00008185		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.824518
1773	1772	validation_extract	ML00008224_frag_0	ML00008224		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.859212
1774	1773	validation_extract	ML00008224_frag_1	ML00008224		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.859410
1775	1774	validation_extract	ML00006941_frag_0	ML00006941		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:08.930227
1776	1775	validation_extract	ML00006941_frag_1	ML00006941		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:08.930462
1777	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
1778	1777	validation_extract	ML00008452_frag_0	ML00008452		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:09.016645
1779	1778	validation_extract	ML00006946_frag_0	ML00006946		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.056080
1780	1779	validation_extract	ML00006946_frag_1	ML00006946		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.056269
1781	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
1782	1781	validation_extract	ML00007070_frag_0	ML00007070		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.109040
1783	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
1784	1783	validation_extract	ML00007004_frag_0	ML00007004		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.191062
1785	1784	validation_extract	ML00007004_frag_1	ML00007004		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.191273
1786	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
1787	1786	validation_extract	ML00006828_frag_0	ML00006828		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.298926
1788	1787	validation_extract	ML00006828_frag_1	ML00006828		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.299127
1789	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
1790	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
1791	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
1792	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
1793	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
1794	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
1795	1794	validation_extract	ML00003364_frag_2	ML00003364		13	[13*]=CCCNCC	*=CCCNCC	True	1	True	DOUBLE	2026-03-19 06:55:09.447869
1796	1795	validation_extract	ML00000016_frag_0	ML00000016	CHEMBL19980	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.500958
1797	1796	validation_extract	ML00000016_frag_1	ML00000016	CHEMBL19980	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.501156
1798	1797	validation_extract	ML00008517_frag_0	ML00008517		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.533073
1799	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
1800	1799	validation_extract	ML00008517_frag_2	ML00008517		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.533455
1801	1800	validation_extract	ML00008517_frag_3	ML00008517		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.533610
1802	1801	validation_extract	ML00008301_frag_0	ML00008301		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.567563
1803	1802	validation_extract	ML00008301_frag_1	ML00008301		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.567769
1804	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
1805	1804	validation_extract	ML00007116_frag_0	ML00007116		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.599047
1806	1805	validation_extract	ML00007116_frag_1	ML00007116		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.599246
1807	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
1808	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
1809	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
1810	1809	validation_extract	ML00003352_frag_2	ML00003352		13	[13*]=CCO	*=CCO	True	1	True	DOUBLE	2026-03-19 06:55:09.630605
1811	1810	validation_extract	ML00006966_frag_0	ML00006966		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:09.672192
1812	1811	validation_extract	ML00007014_frag_0	ML00007014		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.694820
1813	1812	validation_extract	ML00007014_frag_1	ML00007014		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.695034
1814	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
1815	1814	validation_extract	ML00008142_frag_0	ML00008142		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.724528
1816	1815	validation_extract	ML00008142_frag_1	ML00008142		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.724725
1817	1816	validation_extract	ML00008400_frag_0	ML00008400		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.789554
1818	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
1819	1818	validation_extract	ML00006701_frag_0	ML00006701		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.826419
1820	1819	validation_extract	ML00006701_frag_1	ML00006701		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.826662
1821	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
1822	1821	validation_extract	ML00008226_frag_0	ML00008226		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.888419
1823	1822	validation_extract	ML00008226_frag_1	ML00008226		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.888592
1824	1823	validation_extract	ML00007069_frag_0	ML00007069		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:09.948908
1825	1824	validation_extract	ML00007069_frag_1	ML00007069		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:09.949166
1826	1825	validation_extract	ML00007601_frag_0	ML00007601		3	[3*]CCc1cccc2ccccc12	*CCc1cccc2ccccc12	True	1	True	SINGLE	2026-03-19 06:55:10.048548
1827	1826	validation_extract	ML00007601_frag_1	ML00007601		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.048773
1828	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
1829	1828	validation_extract	ML00000645_frag_0	ML00000645	CHEMBL1572153	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.135663
1830	1829	validation_extract	ML00000645_frag_1	ML00000645	CHEMBL1572153	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.135887
1831	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
1832	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
1833	1832	validation_extract	ML00009492_frag_2	ML00009492		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:10.175108
1834	1833	validation_extract	ML00007036_frag_0	ML00007036		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.209225
1835	1834	validation_extract	ML00007036_frag_1	ML00007036		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.209422
1836	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
1837	1836	validation_extract	ML00000157_frag_0	ML00000157	CHEMBL2373603	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.242503
1838	1837	validation_extract	ML00000157_frag_1	ML00000157	CHEMBL2373603	10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.242796
1839	1838	validation_extract	ML00007010_frag_0	ML00007010		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.271291
1840	1839	validation_extract	ML00007010_frag_1	ML00007010		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.271528
1841	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
1842	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
1843	1842	validation_extract	ML00006631_frag_1	ML00006631		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.344008
1844	1843	validation_extract	ML00008295_frag_0	ML00008295		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.380351
1845	1844	validation_extract	ML00008295_frag_1	ML00008295		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.380583
1846	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
1847	1846	validation_extract	ML00006769_frag_0	ML00006769		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.414380
1848	1847	validation_extract	ML00006769_frag_1	ML00006769		4	[4*]Cc1ccccc1	*Cc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:10.414785
1849	1848	validation_extract	ML00006769_frag_2	ML00006769		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.415093
1850	1849	validation_extract	ML00006769_frag_3	ML00006769		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.415277
1851	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
1852	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
1853	1852	validation_extract	ML00003602_frag_2	ML00003602		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:10.461885
1854	1853	validation_extract	ML00008296_frag_0	ML00008296		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.495860
1855	1854	validation_extract	ML00008296_frag_1	ML00008296		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.496091
1856	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
1857	1856	validation_extract	ML00008144_frag_0	ML00008144		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.577352
1858	1857	validation_extract	ML00008144_frag_1	ML00008144		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.577627
1859	1858	validation_extract	ML00006817_frag_0	ML00006817		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.616381
1860	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
1861	1860	validation_extract	ML00006683_frag_0	ML00006683		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.665238
1862	1861	validation_extract	ML00006683_frag_1	ML00006683		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.665462
1863	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
1864	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
1865	1864	validation_extract	ML00008186_frag_0	ML00008186		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.806604
1866	1865	validation_extract	ML00008186_frag_1	ML00008186		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.806804
1867	1866	validation_extract	ML00000067_frag_0	ML00000067	CHEMBL2373625	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.902446
1868	1867	validation_extract	ML00000067_frag_1	ML00000067	CHEMBL2373625	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.902851
1869	1868	validation_extract	ML00007049_frag_0	ML00007049		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.945592
1870	1869	validation_extract	ML00007049_frag_1	ML00007049		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.945877
1871	1870	validation_extract	ML00008441_frag_0	ML00008441		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:10.987872
1872	1871	validation_extract	ML00008441_frag_1	ML00008441		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:10.988095
1873	1872	validation_extract	ML00006877_frag_0	ML00006877		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.013289
1874	1873	validation_extract	ML00006877_frag_1	ML00006877		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.013541
1875	1874	validation_extract	ML00008453_frag_0	ML00008453		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:11.039183
1876	1875	validation_extract	ML00001790_frag_0	ML00001790	CHEMBL1077390	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.092329
1877	1876	validation_extract	ML00001790_frag_1	ML00001790	CHEMBL1077390	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.092510
1878	1877	validation_extract	ML00001790_frag_2	ML00001790	CHEMBL1077390	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.092663
1879	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
1880	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
1881	1880	validation_extract	ML00009731_frag_2	ML00009731		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:11.197244
1882	1881	validation_extract	ML00008305_frag_0	ML00008305		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.228255
1883	1882	validation_extract	ML00008305_frag_1	ML00008305		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.228470
1884	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
1885	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
1886	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
1887	1886	validation_extract	ML00009735_frag_2	ML00009735		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:11.269421
1888	1887	validation_extract	ML00008149_frag_0	ML00008149		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.325465
1889	1888	validation_extract	ML00008149_frag_1	ML00008149		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.325660
1890	1889	validation_extract	ML00008399_frag_0	ML00008399		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.372833
1891	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
1892	1891	validation_extract	ML00008148_frag_0	ML00008148		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.405547
1893	1892	validation_extract	ML00008148_frag_1	ML00008148		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.405737
1894	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
1895	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
1896	1895	validation_extract	ML00004098_frag_2	ML00004098		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:11.432722
1897	1896	validation_extract	ML00007018_frag_0	ML00007018		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.464251
1898	1897	validation_extract	ML00007018_frag_1	ML00007018		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.464464
1899	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
1900	1899	validation_extract	ML00007779_frag_0	ML00007779		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:11.516624
1901	1900	validation_extract	ML00007779_frag_1	ML00007779		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.516831
1902	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
1903	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
1904	1903	validation_extract	ML00009493_frag_2	ML00009493		13	[13*]=CCO	*=CCO	True	1	True	DOUBLE	2026-03-19 06:55:11.551025
1905	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
1906	1905	validation_extract	ML00008202_frag_1	ML00008202		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.610959
1907	1906	validation_extract	ML00008413_frag_0	ML00008413		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:11.748586
1908	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
1909	1908	validation_extract	ML00008754_frag_0	ML00008754		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.839908
1910	1909	validation_extract	ML00008754_frag_1	ML00008754		9	[9*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.840072
1911	1910	validation_extract	ML00008754_frag_2	ML00008754		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.840244
1912	1911	validation_extract	ML00008754_frag_3	ML00008754		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.840393
1913	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
1914	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
1915	1914	validation_extract	ML00003275_frag_2	ML00003275		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:11.892572
1916	1915	validation_extract	ML00008393_frag_0	ML00008393		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:11.923427
1917	1916	validation_extract	ML00008393_frag_1	ML00008393		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.923626
1918	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
1919	1918	validation_extract	ML00008451_frag_0	ML00008451		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:11.952248
1920	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
1921	1920	validation_extract	ML00008454_frag_1	ML00008454		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.974057
1922	1921	validation_extract	ML00008454_frag_2	ML00008454		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:11.974209
1923	1922	validation_extract	ML00008187_frag_0	ML00008187		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.036741
1924	1923	validation_extract	ML00008187_frag_1	ML00008187		11	[11*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:12.036948
1925	1924	validation_extract	ML00008146_frag_0	ML00008146		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.108132
1926	1925	validation_extract	ML00008146_frag_1	ML00008146		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.108333
1927	1926	validation_extract	ML00008108_frag_0	ML00008108		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.133805
1928	1927	validation_extract	ML00007015_frag_0	ML00007015		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.156213
1929	1928	validation_extract	ML00007015_frag_1	ML00007015		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.156405
1930	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
1931	1930	validation_extract	ML00008298_frag_0	ML00008298		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.217301
1932	1931	validation_extract	ML00008298_frag_1	ML00008298		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.217528
1933	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
1934	1933	validation_extract	ML00008141_frag_0	ML00008141		3	[3*]CO	*CO	True	1	True	SINGLE	2026-03-19 06:55:12.260691
1935	1934	validation_extract	ML00008141_frag_1	ML00008141		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.260895
1936	1935	validation_extract	ML00007115_frag_0	ML00007115		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.339463
1937	1936	validation_extract	ML00007115_frag_1	ML00007115		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.339663
1938	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
1939	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
1940	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
1941	1940	validation_extract	ML00003599_frag_2	ML00003599		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:12.381824
1942	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
1943	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
1944	1943	validation_extract	ML00009733_frag_2	ML00009733		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:12.414297
1945	1944	validation_extract	ML00008401_frag_0	ML00008401		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.474560
1946	1945	validation_extract	ML00008401_frag_1	ML00008401		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.474791
1947	1946	validation_extract	ML00007423_frag_0	ML00007423		3	[3*]CCc1ccc2cccnc2c1	*CCc1ccc2cccnc2c1	True	1	True	SINGLE	2026-03-19 06:55:12.514455
1948	1947	validation_extract	ML00007423_frag_1	ML00007423		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.514671
1949	1948	validation_extract	ML00007114_frag_0	ML00007114		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.541315
1950	1949	validation_extract	ML00007114_frag_1	ML00007114		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.541517
1951	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
1952	1951	validation_extract	ML00006816_frag_0	ML00006816		3	[3*]CCOCc1ccccc1	*CCOCc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:12.570967
1953	1952	validation_extract	ML00006816_frag_1	ML00006816		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.571172
1954	1953	validation_extract	ML00006950_frag_0	ML00006950		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:12.596520
1955	1954	validation_extract	ML00008036_frag_0	ML00008036		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.624143
1956	1955	validation_extract	ML00008036_frag_1	ML00008036		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.624309
1957	1956	validation_extract	ML00008036_frag_2	ML00008036		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.624463
1958	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
1959	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
1960	1959	validation_extract	ML00003598_frag_2	ML00003598		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:12.655178
1961	1960	validation_extract	ML00008225_frag_0	ML00008225		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.707208
1962	1961	validation_extract	ML00008225_frag_1	ML00008225		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.707394
1963	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
1964	1963	validation_extract	ML00010277_frag_0	ML00010277		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.786687
1965	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
1966	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
1967	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
1968	1967	validation_extract	ML00003601_frag_2	ML00003601		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:12.838620
1969	1968	validation_extract	ML00001833_frag_0	ML00001833	CHEMBL2373671	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:12.911759
1970	1969	validation_extract	ML00001833_frag_1	ML00001833	CHEMBL2373671	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.911968
1971	1970	validation_extract	ML00008806_frag_0	ML00008806		3	[3*]CCOC	*CCOC	True	1	True	SINGLE	2026-03-19 06:55:12.957012
1972	1971	validation_extract	ML00008806_frag_1	ML00008806		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.957213
1973	1972	validation_extract	ML00007798_frag_0	ML00007798		3	[3*]C=C	*C=C	True	1	True	SINGLE	2026-03-19 06:55:12.995940
1974	1973	validation_extract	ML00007798_frag_1	ML00007798		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:12.996157
1975	1974	validation_extract	ML00008782_frag_0	ML00008782		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.029572
1976	1975	validation_extract	ML00008782_frag_1	ML00008782		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.029804
1977	1976	validation_extract	ML00008782_frag_2	ML00008782		12	[12*]SCCO	*SCCO	True	1	True	SINGLE	2026-03-19 06:55:13.030030
1978	1977	validation_extract	ML00008239_frag_0	ML00008239		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.065749
1979	1978	validation_extract	ML00008239_frag_1	ML00008239		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.065953
1980	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
1981	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
1982	1981	validation_extract	ML00003276_frag_2	ML00003276		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:13.099442
1983	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
1984	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
1985	1984	validation_extract	ML00009144_frag_2	ML00009144		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:13.160036
1986	1985	validation_extract	ML00007050_frag_0	ML00007050		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.190233
1987	1986	validation_extract	ML00007050_frag_1	ML00007050		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.190493
1988	1987	validation_extract	ML00006698_frag_0	ML00006698		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.234911
1989	1988	validation_extract	ML00006698_frag_1	ML00006698		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.235116
1990	1989	validation_extract	ML00006698_frag_2	ML00006698		12	[12*][Se]Cc1ccccc1	*[Se]Cc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:13.235392
1991	1990	validation_extract	ML00006861_frag_0	ML00006861		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.265523
1992	1991	validation_extract	ML00006861_frag_1	ML00006861		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.265766
1993	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
1994	1993	validation_extract	ML00007781_frag_0	ML00007781		3	[3*]CCO	*CCO	True	1	True	SINGLE	2026-03-19 06:55:13.306244
1995	1994	validation_extract	ML00007781_frag_1	ML00007781		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.306441
1996	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
1997	1996	validation_extract	ML00008752_frag_0	ML00008752		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.396910
1998	1997	validation_extract	ML00008752_frag_1	ML00008752		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.397138
1999	1998	validation_extract	ML00008752_frag_2	ML00008752		12	[12*]SCCN	*SCCN	True	1	True	SINGLE	2026-03-19 06:55:13.397347
2000	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
2001	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
2002	2001	validation_extract	ML00002482_frag_2	ML00002482		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:13.457879
2003	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
2004	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
2005	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
2006	2005	validation_extract	ML00007836_frag_0	ML00007836		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.646346
2007	2006	validation_extract	ML00007836_frag_1	ML00007836		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.646547
2008	2007	validation_extract	ML00007836_frag_2	ML00007836		12	[12*][Se]C	*[Se]C	True	1	True	SINGLE	2026-03-19 06:55:13.646720
2009	2008	validation_extract	ML00008024_frag_0	ML00008024		10	[10*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:13.679571
2010	2009	validation_extract	ML00000084_frag_0	ML00000084	CHEMBL2373582	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.725433
2011	2010	validation_extract	ML00000084_frag_1	ML00000084	CHEMBL2373582	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.725687
2012	2011	validation_extract	ML00008743_frag_0	ML00008743		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.806464
2013	2012	validation_extract	ML00008743_frag_1	ML00008743		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.806695
2014	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
2015	2014	validation_extract	ML00001058_frag_0	ML00001058	CHEMBL1734306	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.850261
2016	2015	validation_extract	ML00001058_frag_1	ML00001058	CHEMBL1734306	11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.850502
2017	2016	validation_extract	ML00007666_frag_0	ML00007666		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.938749
2018	2017	validation_extract	ML00007666_frag_1	ML00007666		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.939132
2019	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
2020	2019	validation_extract	ML00008124_frag_0	ML00008124		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:13.979877
2021	2020	validation_extract	ML00008124_frag_1	ML00008124		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.980087
2022	2021	validation_extract	ML00008124_frag_2	ML00008124		12	[12*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.980250
2023	2022	validation_extract	ML00008124_frag_3	ML00008124		13	[13*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:13.980400
2024	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
2025	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
2026	2025	validation_extract	ML00003944_frag_2	ML00003944		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:14.093057
2027	2026	validation_extract	ML00008552_frag_0	ML00008552		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.135156
2028	2027	validation_extract	ML00008552_frag_1	ML00008552		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.135399
2029	2028	validation_extract	ML00007697_frag_0	ML00007697		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:14.162914
2030	2029	validation_extract	ML00001822_frag_0	ML00001822	CHEMBL184615	4	[4*]CO	*CO	True	1	True	SINGLE	2026-03-19 06:55:14.211796
2031	2030	validation_extract	ML00006955_frag_0	ML00006955		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.244750
2032	2031	validation_extract	ML00006955_frag_1	ML00006955		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.244970
2033	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
2034	2033	validation_extract	ML00006667_frag_0	ML00006667		3	[3*]CCc1ccccc1	*CCc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:14.276360
2035	2034	validation_extract	ML00006667_frag_1	ML00006667		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.276572
2036	2035	validation_extract	ML00008304_frag_0	ML00008304		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.312191
2037	2036	validation_extract	ML00008304_frag_1	ML00008304		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.312417
2038	2037	validation_extract	ML00008304_frag_2	ML00008304		12	[12*]SCCCO	*SCCCO	True	1	True	SINGLE	2026-03-19 06:55:14.312620
2039	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
2040	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
2041	2040	validation_extract	ML00004091_frag_2	ML00004091		13	[13*]=CCCNCC	*=CCCNCC	True	1	True	DOUBLE	2026-03-19 06:55:14.372593
2042	2041	validation_extract	ML00008037_frag_0	ML00008037		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.413596
2043	2042	validation_extract	ML00008037_frag_1	ML00008037		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.413776
2044	2043	validation_extract	ML00008037_frag_2	ML00008037		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.413932
2045	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
2046	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
2047	2046	validation_extract	ML00002852_frag_2	ML00002852		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:14.454440
2048	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
2049	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
2050	2049	validation_extract	ML00009721_frag_2	ML00009721		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:14.489363
2051	2050	validation_extract	ML00000021_frag_0	ML00000021	CHEMBL1559663	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.527611
2052	2051	validation_extract	ML00000021_frag_1	ML00000021	CHEMBL1559663	10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.527821
2053	2052	validation_extract	ML00008781_frag_0	ML00008781		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.603188
2054	2053	validation_extract	ML00008781_frag_1	ML00008781		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.604022
2055	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
2056	2055	validation_extract	ML00008150_frag_0	ML00008150		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.636801
2057	2056	validation_extract	ML00008150_frag_1	ML00008150		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.637083
2058	2057	validation_extract	ML00008303_frag_0	ML00008303		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.665809
2059	2058	validation_extract	ML00008303_frag_1	ML00008303		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.666018
2060	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
2061	2060	validation_extract	ML00007047_frag_0	ML00007047		3	[3*]CCCCC	*CCCCC	True	1	True	SINGLE	2026-03-19 06:55:14.753010
2062	2061	validation_extract	ML00007799_frag_0	ML00007799		3	[3*]C=C	*C=C	True	1	True	SINGLE	2026-03-19 06:55:14.792124
2063	2062	validation_extract	ML00007799_frag_1	ML00007799		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.792330
2064	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
2065	2064	validation_extract	ML00006770_frag_1	ML00006770		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.819705
2066	2065	validation_extract	ML00008507_frag_0	ML00008507		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:14.866323
2067	2066	validation_extract	ML00008507_frag_1	ML00008507		4	[4*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:14.866543
2068	2067	validation_extract	ML00008507_frag_2	ML00008507		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.866722
2069	2068	validation_extract	ML00008507_frag_3	ML00008507		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:14.866885
2070	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
2071	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
2072	2071	validation_extract	ML00006668_frag_0	ML00006668		3	[3*]CCc1ccccc1	*CCc1ccccc1	True	1	True	SINGLE	2026-03-19 06:55:15.023753
2073	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
2074	2073	validation_extract	ML00008327_frag_0	ML00008327		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.085105
2075	2074	validation_extract	ML00008327_frag_1	ML00008327		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.085304
2076	2075	validation_extract	ML00008327_frag_2	ML00008327		7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.085473
2077	2076	validation_extract	ML00008327_frag_3	ML00008327		8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.085629
2078	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
2079	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
2080	2079	validation_extract	ML00004090_frag_2	ML00004090		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:15.126445
2081	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
2082	2081	validation_extract	ML00007796_frag_1	ML00007796		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.181014
2083	2082	validation_extract	ML00007016_frag_0	ML00007016		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.227077
2084	2083	validation_extract	ML00007016_frag_1	ML00007016		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.227312
2085	2084	validation_extract	ML00007016_frag_2	ML00007016		12	[12*]Sc1ccccc1N	*Sc1ccccc1N	True	1	True	SINGLE	2026-03-19 06:55:15.227613
2086	2085	validation_extract	ML00007470_frag_0	ML00007470		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.285172
2087	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
2088	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
2089	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
2090	2089	validation_extract	ML00002484_frag_2	ML00002484		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:15.313720
2091	2090	validation_extract	ML00008394_frag_0	ML00008394		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.368537
2092	2091	validation_extract	ML00008394_frag_1	ML00008394		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.368749
2093	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
2094	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
2095	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
2096	2095	validation_extract	ML00003595_frag_2	ML00003595		13	[13*]=CC	*=CC	True	1	True	DOUBLE	2026-03-19 06:55:15.399403
2097	2096	validation_extract	ML00002933_frag_0	ML00002933		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.453043
2098	2097	validation_extract	ML00002933_frag_1	ML00002933		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.453448
2099	2098	validation_extract	ML00002933_frag_2	ML00002933		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.453714
2100	2099	validation_extract	ML00002933_frag_3	ML00002933		7	[7*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.454008
2101	2100	validation_extract	ML00002933_frag_4	ML00002933		9	[9*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.454209
2102	2101	validation_extract	ML00002933_frag_5	ML00002933		9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.454419
2103	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
2104	2103	validation_extract	ML00002933_frag_7	ML00002933		11	[11*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.454950
2105	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
2106	2105	validation_extract	ML00002933_frag_9	ML00002933		13	[13*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.455477
2107	2106	validation_extract	ML00008221_frag_0	ML00008221		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.517836
2108	2107	validation_extract	ML00008221_frag_1	ML00008221		11	[11*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.518160
2109	2108	validation_extract	ML00004335_frag_0	ML00004335		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.555444
2110	2109	validation_extract	ML00004335_frag_1	ML00004335		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.555691
2111	2110	validation_extract	ML00004335_frag_2	ML00004335		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.555927
2112	2111	validation_extract	ML00004335_frag_3	ML00004335		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.556138
2113	2112	validation_extract	ML00004335_frag_4	ML00004335		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.556334
2114	2113	validation_extract	ML00004335_frag_5	ML00004335		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.556535
2115	2114	validation_extract	ML00004335_frag_6	ML00004335		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:15.556744
2116	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
2117	2116	validation_extract	ML00004335_frag_8	ML00004335		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.557308
2118	2117	validation_extract	ML00004335_frag_9	ML00004335		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.557504
2119	2118	validation_extract	ML00004335_frag_10	ML00004335		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.557695
2120	2119	validation_extract	ML00004141_frag_0	ML00004141		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.615883
2121	2120	validation_extract	ML00004141_frag_1	ML00004141		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.616146
2122	2121	validation_extract	ML00004141_frag_2	ML00004141		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.616384
2123	2122	validation_extract	ML00004141_frag_3	ML00004141		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.616602
2124	2123	validation_extract	ML00004141_frag_4	ML00004141		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.616816
2125	2124	validation_extract	ML00004141_frag_5	ML00004141		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.617026
2126	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
2127	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
2128	2127	validation_extract	ML00004141_frag_8	ML00004141		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.618029
2129	2128	validation_extract	ML00004141_frag_9	ML00004141		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.618248
2130	2129	validation_extract	ML00004141_frag_10	ML00004141		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.618459
2131	2130	validation_extract	ML00004141_frag_11	ML00004141		14	[14*]F	*F	True	1	True	SINGLE	2026-03-19 06:55:15.618664
2132	2131	validation_extract	ML00002171_frag_0	ML00002171		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.680612
2133	2132	validation_extract	ML00002171_frag_1	ML00002171		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.680909
2134	2133	validation_extract	ML00002171_frag_2	ML00002171		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.681202
2135	2134	validation_extract	ML00002171_frag_3	ML00002171		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.681476
2136	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
2137	2136	validation_extract	ML00002171_frag_5	ML00002171		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.682153
2138	2137	validation_extract	ML00002171_frag_6	ML00002171		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.682427
2139	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
2140	2139	validation_extract	ML00002171_frag_8	ML00002171		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.683105
2141	2140	validation_extract	ML00002171_frag_9	ML00002171		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.683331
2142	2141	validation_extract	ML00002171_frag_10	ML00002171		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.683549
2143	2142	validation_extract	ML00003614_frag_0	ML00003614		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.756039
2144	2143	validation_extract	ML00003614_frag_1	ML00003614		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.756298
2145	2144	validation_extract	ML00003614_frag_2	ML00003614		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.756526
2146	2145	validation_extract	ML00003614_frag_3	ML00003614		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.756743
2147	2146	validation_extract	ML00003614_frag_4	ML00003614		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.757069
2148	2147	validation_extract	ML00003614_frag_5	ML00003614		7	[7*]N	*N	True	1	True	SINGLE	2026-03-19 06:55:15.757289
2149	2148	validation_extract	ML00003614_frag_6	ML00003614		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.757517
2150	2149	validation_extract	ML00003614_frag_7	ML00003614		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.757723
2151	2150	validation_extract	ML00003614_frag_8	ML00003614		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.757918
2152	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
2153	2152	validation_extract	ML00003614_frag_10	ML00003614		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.758507
2154	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
2155	2154	validation_extract	ML00003614_frag_12	ML00003614		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.759143
2156	2155	validation_extract	ML00005496_frag_0	ML00005496		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.846077
2157	2156	validation_extract	ML00005496_frag_1	ML00005496		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.846374
2158	2157	validation_extract	ML00005496_frag_2	ML00005496		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.846620
2159	2158	validation_extract	ML00005496_frag_3	ML00005496		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.846922
2160	2159	validation_extract	ML00005496_frag_4	ML00005496		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.847155
2161	2160	validation_extract	ML00005496_frag_5	ML00005496		7	[7*]=NOCCSc1ccccc1	*=NOCCSc1ccccc1	True	1	True	DOUBLE	2026-03-19 06:55:15.847605
2162	2161	validation_extract	ML00005496_frag_6	ML00005496		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.847843
2163	2162	validation_extract	ML00005496_frag_7	ML00005496		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.848074
2164	2163	validation_extract	ML00005496_frag_8	ML00005496		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.848295
2165	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
2166	2165	validation_extract	ML00005496_frag_10	ML00005496		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.848930
2167	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
2168	2167	validation_extract	ML00005496_frag_12	ML00005496		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.849538
2169	2168	validation_extract	ML00001213_frag_0	ML00001213	CHEMBL1256555	3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.922756
2170	2169	validation_extract	ML00001213_frag_1	ML00001213	CHEMBL1256555	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.922982
2171	2170	validation_extract	ML00001213_frag_2	ML00001213	CHEMBL1256555	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.923200
2172	2171	validation_extract	ML00001213_frag_3	ML00001213	CHEMBL1256555	6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.923404
2173	2172	validation_extract	ML00001213_frag_4	ML00001213	CHEMBL1256555	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.923605
2174	2173	validation_extract	ML00001213_frag_5	ML00001213	CHEMBL1256555	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.923806
2175	2174	validation_extract	ML00001213_frag_6	ML00001213	CHEMBL1256555	10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.924131
2176	2175	validation_extract	ML00001213_frag_7	ML00001213	CHEMBL1256555	10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.924358
2177	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
2178	2177	validation_extract	ML00001213_frag_9	ML00001213	CHEMBL1256555	12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.925012
2179	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
2180	2179	validation_extract	ML00001213_frag_11	ML00001213	CHEMBL1256555	14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.925590
2181	2180	validation_extract	ML00004741_frag_0	ML00004741		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:15.992937
2182	2181	validation_extract	ML00004741_frag_1	ML00004741		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.993258
2183	2182	validation_extract	ML00004741_frag_2	ML00004741		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.993529
2184	2183	validation_extract	ML00004741_frag_3	ML00004741		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:15.993789
2185	2184	validation_extract	ML00004741_frag_4	ML00004741		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.994145
2186	2185	validation_extract	ML00004741_frag_5	ML00004741		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:15.994417
2187	2186	validation_extract	ML00004741_frag_6	ML00004741		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.994665
2188	2187	validation_extract	ML00004741_frag_7	ML00004741		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.994897
2189	2188	validation_extract	ML00004741_frag_8	ML00004741		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:15.995157
2190	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
2191	2190	validation_extract	ML00004741_frag_10	ML00004741		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.995878
2192	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
2193	2192	validation_extract	ML00004741_frag_12	ML00004741		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:15.996704
2194	2193	validation_extract	ML00002759_frag_0	ML00002759		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.068172
2195	2194	validation_extract	ML00002759_frag_1	ML00002759		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.068467
2196	2195	validation_extract	ML00002759_frag_2	ML00002759		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.068748
2197	2196	validation_extract	ML00002759_frag_3	ML00002759		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.069080
2198	2197	validation_extract	ML00002759_frag_4	ML00002759		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.069583
2199	2198	validation_extract	ML00002759_frag_5	ML00002759		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.071052
2200	2199	validation_extract	ML00002759_frag_6	ML00002759		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:16.071403
2201	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
2202	2201	validation_extract	ML00002759_frag_8	ML00002759		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.072206
2203	2202	validation_extract	ML00002759_frag_9	ML00002759		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.072439
2204	2203	validation_extract	ML00002759_frag_10	ML00002759		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.072681
2205	2204	validation_extract	ML00005750_frag_0	ML00005750		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.137196
2206	2205	validation_extract	ML00005750_frag_1	ML00005750		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.137433
2207	2206	validation_extract	ML00005750_frag_2	ML00005750		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.137661
2208	2207	validation_extract	ML00005750_frag_3	ML00005750		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.137971
2209	2208	validation_extract	ML00005750_frag_4	ML00005750		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.138220
2210	2209	validation_extract	ML00005750_frag_5	ML00005750		7	[7*]=NOCCCOc1ccccc1	*=NOCCCOc1ccccc1	True	1	True	DOUBLE	2026-03-19 06:55:16.138631
2211	2210	validation_extract	ML00005750_frag_6	ML00005750		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.138945
2212	2211	validation_extract	ML00005750_frag_7	ML00005750		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.139229
2213	2212	validation_extract	ML00005750_frag_8	ML00005750		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.139466
2214	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
2215	2214	validation_extract	ML00005750_frag_10	ML00005750		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.140159
2216	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
2217	2216	validation_extract	ML00005750_frag_12	ML00005750		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.140744
2218	2217	validation_extract	ML00002372_frag_0	ML00002372		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.212737
2219	2218	validation_extract	ML00002372_frag_1	ML00002372		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.213061
2220	2219	validation_extract	ML00002372_frag_2	ML00002372		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.213297
2221	2220	validation_extract	ML00002372_frag_3	ML00002372		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.213535
2222	2221	validation_extract	ML00002372_frag_4	ML00002372		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.213765
2223	2222	validation_extract	ML00002372_frag_5	ML00002372		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:16.214006
2224	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
2225	2224	validation_extract	ML00002372_frag_7	ML00002372		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.215045
2226	2225	validation_extract	ML00002372_frag_8	ML00002372		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.215287
2227	2226	validation_extract	ML00002372_frag_9	ML00002372		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.215520
2228	2227	validation_extract	ML00002073_frag_0	ML00002073	CHEMBL1078360	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.274409
2229	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
2230	2229	validation_extract	ML00002073_frag_2	ML00002073	CHEMBL1078360	7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.275079
2231	2230	validation_extract	ML00002073_frag_3	ML00002073	CHEMBL1078360	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.275262
2232	2231	validation_extract	ML00002073_frag_4	ML00002073	CHEMBL1078360	9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.275441
2233	2232	validation_extract	ML00003050_frag_0	ML00003050		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.318436
2234	2233	validation_extract	ML00003050_frag_1	ML00003050		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.319096
2235	2234	validation_extract	ML00003050_frag_2	ML00003050		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.319672
2236	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
2237	2236	validation_extract	ML00003050_frag_4	ML00003050		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.320510
2238	2237	validation_extract	ML00003050_frag_5	ML00003050		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.320829
2239	2238	validation_extract	ML00003050_frag_6	ML00003050		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.321101
2240	2239	validation_extract	ML00003050_frag_7	ML00003050		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.321322
2241	2240	validation_extract	ML00003050_frag_8	ML00003050		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.321538
2242	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
2243	2242	validation_extract	ML00003050_frag_10	ML00003050		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.322256
2244	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
2245	2244	validation_extract	ML00003050_frag_12	ML00003050		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.322872
2246	2245	validation_extract	ML00001751_frag_0	ML00001751	CHEMBL1097413	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.394272
2247	2246	validation_extract	ML00001751_frag_1	ML00001751	CHEMBL1097413	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.394507
2248	2247	validation_extract	ML00001751_frag_2	ML00001751	CHEMBL1097413	7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.394810
2249	2248	validation_extract	ML00001751_frag_3	ML00001751	CHEMBL1097413	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.395058
2250	2249	validation_extract	ML00001751_frag_4	ML00001751	CHEMBL1097413	9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.395243
2251	2250	validation_extract	ML00002884_frag_0	ML00002884		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.440397
2252	2251	validation_extract	ML00002884_frag_1	ML00002884		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.440659
2253	2252	validation_extract	ML00002884_frag_2	ML00002884		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.441003
2254	2253	validation_extract	ML00002884_frag_3	ML00002884		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.441264
2255	2254	validation_extract	ML00002884_frag_4	ML00002884		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.441476
2256	2255	validation_extract	ML00002884_frag_5	ML00002884		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.441725
2257	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
2258	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
2259	2258	validation_extract	ML00002884_frag_8	ML00002884		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.443006
2260	2259	validation_extract	ML00002884_frag_9	ML00002884		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.443242
2261	2260	validation_extract	ML00002884_frag_10	ML00002884		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.443460
2262	2261	validation_extract	ML00003258_frag_0	ML00003258		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.510579
2263	2262	validation_extract	ML00003258_frag_1	ML00003258		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.510954
2264	2263	validation_extract	ML00003258_frag_2	ML00003258		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.511201
2265	2264	validation_extract	ML00003258_frag_3	ML00003258		7	[7*]=NOCC#Cc1ccccn1	*=NOCC#Cc1ccccn1	True	1	True	DOUBLE	2026-03-19 06:55:16.511556
2266	2265	validation_extract	ML00003258_frag_4	ML00003258		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.511780
2267	2266	validation_extract	ML00003258_frag_5	ML00003258		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.512002
2268	2267	validation_extract	ML00003258_frag_6	ML00003258		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:16.512225
2269	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
2270	2269	validation_extract	ML00003258_frag_8	ML00003258		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.512854
2271	2270	validation_extract	ML00003258_frag_9	ML00003258		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.513061
2272	2271	validation_extract	ML00003258_frag_10	ML00003258		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.513266
2273	2272	validation_extract	ML00009368_frag_0	ML00009368		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.577078
2274	2273	validation_extract	ML00009368_frag_1	ML00009368		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.577309
2275	2274	validation_extract	ML00009368_frag_2	ML00009368		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.577524
2276	2275	validation_extract	ML00009368_frag_3	ML00009368		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.577719
2277	2276	validation_extract	ML00009368_frag_4	ML00009368		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.577919
2278	2277	validation_extract	ML00009368_frag_5	ML00009368		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.578114
2279	2278	validation_extract	ML00009368_frag_6	ML00009368		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.578309
2280	2279	validation_extract	ML00009368_frag_7	ML00009368		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.578500
2281	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
2282	2281	validation_extract	ML00009368_frag_9	ML00009368		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.579096
2283	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
2284	2283	validation_extract	ML00001243_frag_0	ML00001243	CHEMBL1256546	3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.643470
2285	2284	validation_extract	ML00001243_frag_1	ML00001243	CHEMBL1256546	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.643707
2286	2285	validation_extract	ML00001243_frag_2	ML00001243	CHEMBL1256546	4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.643920
2287	2286	validation_extract	ML00001243_frag_3	ML00001243	CHEMBL1256546	5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.644124
2288	2287	validation_extract	ML00001243_frag_4	ML00001243	CHEMBL1256546	6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.644324
2289	2288	validation_extract	ML00001243_frag_5	ML00001243	CHEMBL1256546	7	[7*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.644523
2290	2289	validation_extract	ML00001243_frag_6	ML00001243	CHEMBL1256546	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.644718
2291	2290	validation_extract	ML00001243_frag_7	ML00001243	CHEMBL1256546	10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.644917
2292	2291	validation_extract	ML00001243_frag_8	ML00001243	CHEMBL1256546	10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.645111
2293	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
2294	2293	validation_extract	ML00001243_frag_10	ML00001243	CHEMBL1256546	12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.645727
2295	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
2296	2295	validation_extract	ML00001243_frag_12	ML00001243	CHEMBL1256546	14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.646294
2297	2296	validation_extract	ML00007923_frag_0	ML00007923		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.708612
2298	2297	validation_extract	ML00007923_frag_1	ML00007923		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.708797
2299	2298	validation_extract	ML00002687_frag_0	ML00002687		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.737466
2300	2299	validation_extract	ML00002687_frag_1	ML00002687		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.737739
2301	2300	validation_extract	ML00002687_frag_2	ML00002687		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.737984
2302	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
2303	2302	validation_extract	ML00002687_frag_4	ML00002687		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.738689
2304	2303	validation_extract	ML00002687_frag_5	ML00002687		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.738917
2305	2304	validation_extract	ML00002687_frag_6	ML00002687		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:16.739157
2306	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
2307	2306	validation_extract	ML00002687_frag_8	ML00002687		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.739771
2308	2307	validation_extract	ML00002687_frag_9	ML00002687		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.739984
2309	2308	validation_extract	ML00002687_frag_10	ML00002687		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.740196
2310	2309	validation_extract	ML00005827_frag_0	ML00005827		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.800833
2311	2310	validation_extract	ML00005827_frag_1	ML00005827		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.801113
2312	2311	validation_extract	ML00005827_frag_2	ML00005827		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.801378
2313	2312	validation_extract	ML00005827_frag_3	ML00005827		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.801604
2314	2313	validation_extract	ML00005827_frag_4	ML00005827		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.801825
2315	2314	validation_extract	ML00005827_frag_5	ML00005827		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.802083
2316	2315	validation_extract	ML00005827_frag_6	ML00005827		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:16.802429
2317	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
2318	2317	validation_extract	ML00005827_frag_8	ML00005827		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.803142
2319	2318	validation_extract	ML00005827_frag_9	ML00005827		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.803368
2320	2319	validation_extract	ML00005827_frag_10	ML00005827		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.803567
2321	2320	validation_extract	ML00008345_frag_0	ML00008345		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.865310
2322	2321	validation_extract	ML00008345_frag_1	ML00008345		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.865500
2323	2322	validation_extract	ML00002376_frag_0	ML00002376		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:16.895895
2324	2323	validation_extract	ML00002376_frag_1	ML00002376		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.896179
2325	2324	validation_extract	ML00002376_frag_2	ML00002376		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.896404
2326	2325	validation_extract	ML00002376_frag_3	ML00002376		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.896660
2327	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
2328	2327	validation_extract	ML00002376_frag_5	ML00002376		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.897334
2329	2328	validation_extract	ML00002376_frag_6	ML00002376		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.897630
2330	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
2331	2330	validation_extract	ML00002376_frag_8	ML00002376		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.898404
2332	2331	validation_extract	ML00002376_frag_9	ML00002376		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.898679
2333	2332	validation_extract	ML00002376_frag_10	ML00002376		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.899086
2334	2333	validation_extract	ML00001077_frag_0	ML00001077	CHEMBL1097699	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.984490
2335	2334	validation_extract	ML00001077_frag_1	ML00001077	CHEMBL1097699	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:16.984712
2336	2335	validation_extract	ML00001077_frag_2	ML00001077	CHEMBL1097699	7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:16.984962
2337	2336	validation_extract	ML00001077_frag_3	ML00001077	CHEMBL1097699	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.985262
2338	2337	validation_extract	ML00001077_frag_4	ML00001077	CHEMBL1097699	9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:16.985649
2339	2338	validation_extract	ML00000233_frag_0	ML00000233	CHEMBL1214761	3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.033385
2340	2339	validation_extract	ML00000233_frag_1	ML00000233	CHEMBL1214761	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.033685
2341	2340	validation_extract	ML00000233_frag_2	ML00000233	CHEMBL1214761	6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.033952
2342	2341	validation_extract	ML00000233_frag_3	ML00000233	CHEMBL1214761	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.034209
2343	2342	validation_extract	ML00000233_frag_4	ML00000233	CHEMBL1214761	10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.034450
2344	2343	validation_extract	ML00000233_frag_5	ML00000233	CHEMBL1214761	10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.034698
2345	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
2346	2345	validation_extract	ML00000233_frag_7	ML00000233	CHEMBL1214761	12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.036400
2347	2346	validation_extract	ML00000233_frag_8	ML00000233	CHEMBL1214761	13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.036818
2348	2347	validation_extract	ML00000233_frag_9	ML00000233	CHEMBL1214761	14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.037091
2349	2348	validation_extract	ML00006237_frag_0	ML00006237		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.102756
2350	2349	validation_extract	ML00006237_frag_1	ML00006237		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.103078
2351	2350	validation_extract	ML00006237_frag_2	ML00006237		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.103320
2352	2351	validation_extract	ML00006237_frag_3	ML00006237		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.103539
2353	2352	validation_extract	ML00006237_frag_4	ML00006237		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.103772
2354	2353	validation_extract	ML00006237_frag_5	ML00006237		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.103991
2355	2354	validation_extract	ML00006237_frag_6	ML00006237		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.104218
2356	2355	validation_extract	ML00006237_frag_7	ML00006237		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.104436
2357	2356	validation_extract	ML00006237_frag_8	ML00006237		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.104666
2358	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
2359	2358	validation_extract	ML00006237_frag_10	ML00006237		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.105283
2360	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
2361	2360	validation_extract	ML00006237_frag_12	ML00006237		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.106041
2362	2361	validation_extract	ML00006525_frag_0	ML00006525		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.172628
2363	2362	validation_extract	ML00006525_frag_1	ML00006525		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.172903
2364	2363	validation_extract	ML00006525_frag_2	ML00006525		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.173157
2365	2364	validation_extract	ML00006525_frag_3	ML00006525		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.173392
2366	2365	validation_extract	ML00006525_frag_4	ML00006525		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.173625
2367	2366	validation_extract	ML00006525_frag_5	ML00006525		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.173856
2368	2367	validation_extract	ML00006525_frag_6	ML00006525		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.174095
2369	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
2370	2369	validation_extract	ML00006525_frag_8	ML00006525		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.174737
2371	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
2372	2371	validation_extract	ML00006525_frag_10	ML00006525		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.175507
2373	2372	validation_extract	ML00007136_frag_0	ML00007136		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.233472
2374	2373	validation_extract	ML00007136_frag_1	ML00007136		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.233644
2375	2374	validation_extract	ML00007136_frag_2	ML00007136		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.233803
2376	2375	validation_extract	ML00007136_frag_3	ML00007136		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.233955
2377	2376	validation_extract	ML00007136_frag_4	ML00007136		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.234109
2378	2377	validation_extract	ML00007136_frag_5	ML00007136		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.234258
2379	2378	validation_extract	ML00007136_frag_6	ML00007136		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.234406
2380	2379	validation_extract	ML00007136_frag_7	ML00007136		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.234549
2381	2380	validation_extract	ML00007136_frag_8	ML00007136		11	[11*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.234694
2382	2381	validation_extract	ML00007136_frag_9	ML00007136		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.234839
2383	2382	validation_extract	ML00007136_frag_10	ML00007136		13	[13*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.234987
2384	2383	validation_extract	ML00007136_frag_11	ML00007136		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.235133
2385	2384	validation_extract	ML00005953_frag_0	ML00005953		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.293696
2386	2385	validation_extract	ML00005953_frag_1	ML00005953		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.293958
2387	2386	validation_extract	ML00005953_frag_2	ML00005953		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.294203
2388	2387	validation_extract	ML00005953_frag_3	ML00005953		7	[7*]=NOCc1ccccc1	*=NOCc1ccccc1	True	1	True	DOUBLE	2026-03-19 06:55:17.294566
2389	2388	validation_extract	ML00005953_frag_4	ML00005953		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.294784
2390	2389	validation_extract	ML00005953_frag_5	ML00005953		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.295000
2391	2390	validation_extract	ML00005953_frag_6	ML00005953		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.295225
2392	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
2393	2392	validation_extract	ML00005953_frag_8	ML00005953		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.295822
2394	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
2395	2394	validation_extract	ML00005953_frag_10	ML00005953		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.296382
2396	2395	validation_extract	ML00001472_frag_0	ML00001472	CHEMBL418067	3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.362622
2397	2396	validation_extract	ML00001472_frag_1	ML00001472	CHEMBL418067	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.362941
2398	2397	validation_extract	ML00001472_frag_2	ML00001472	CHEMBL418067	6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.363222
2399	2398	validation_extract	ML00001472_frag_3	ML00001472	CHEMBL418067	7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.363484
2400	2399	validation_extract	ML00001472_frag_4	ML00001472	CHEMBL418067	8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.363720
2401	2400	validation_extract	ML00001472_frag_5	ML00001472	CHEMBL418067	10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.363950
2402	2401	validation_extract	ML00001472_frag_6	ML00001472	CHEMBL418067	10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.364204
2403	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
2404	2403	validation_extract	ML00001472_frag_8	ML00001472	CHEMBL418067	12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.364924
2405	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
2406	2405	validation_extract	ML00001472_frag_10	ML00001472	CHEMBL418067	14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.365531
2407	2406	validation_extract	ML00002164_frag_0	ML00002164		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.434374
2408	2407	validation_extract	ML00002164_frag_1	ML00002164		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.434620
2409	2408	validation_extract	ML00002164_frag_2	ML00002164		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.434847
2410	2409	validation_extract	ML00002164_frag_3	ML00002164		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.435126
2411	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
2412	2411	validation_extract	ML00002164_frag_5	ML00002164		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.436059
2413	2412	validation_extract	ML00002164_frag_6	ML00002164		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.436434
2414	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
2415	2414	validation_extract	ML00002164_frag_8	ML00002164		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.437580
2416	2415	validation_extract	ML00002164_frag_9	ML00002164		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.437913
2417	2416	validation_extract	ML00002164_frag_10	ML00002164		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.438176
2418	2417	validation_extract	ML00002164_frag_11	ML00002164		14	[14*]F	*F	True	1	True	SINGLE	2026-03-19 06:55:17.438391
2419	2418	validation_extract	ML00001700_frag_0	ML00001700	CHEMBL1097784	3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.503416
2420	2419	validation_extract	ML00001700_frag_1	ML00001700	CHEMBL1097784	4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.503628
2421	2420	validation_extract	ML00001700_frag_2	ML00001700	CHEMBL1097784	7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.503906
2422	2421	validation_extract	ML00001700_frag_3	ML00001700	CHEMBL1097784	8	[8*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.504089
2423	2422	validation_extract	ML00001700_frag_4	ML00001700	CHEMBL1097784	9	[9*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.504258
2424	2423	validation_extract	ML00006239_frag_0	ML00006239		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.553978
2425	2424	validation_extract	ML00006239_frag_1	ML00006239		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.554263
2426	2425	validation_extract	ML00006239_frag_2	ML00006239		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.554501
2427	2426	validation_extract	ML00006239_frag_3	ML00006239		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.554736
2428	2427	validation_extract	ML00006239_frag_4	ML00006239		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.555040
2429	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
2430	2429	validation_extract	ML00006239_frag_6	ML00006239		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.555848
2431	2430	validation_extract	ML00006239_frag_7	ML00006239		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.556188
2432	2431	validation_extract	ML00006239_frag_8	ML00006239		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.556448
2433	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
2434	2433	validation_extract	ML00006239_frag_10	ML00006239		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.557220
2435	2434	validation_extract	ML00006239_frag_11	ML00006239		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.557457
2436	2435	validation_extract	ML00006239_frag_12	ML00006239		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.557701
2437	2436	validation_extract	ML00005530_frag_0	ML00005530		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.629231
2438	2437	validation_extract	ML00005530_frag_1	ML00005530		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.629489
2439	2438	validation_extract	ML00005530_frag_2	ML00005530		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.629773
2440	2439	validation_extract	ML00005530_frag_3	ML00005530		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.630044
2441	2440	validation_extract	ML00005530_frag_4	ML00005530		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.630292
2442	2441	validation_extract	ML00005530_frag_5	ML00005530		7	[7*]=NOCCC1CCCCC1	*=NOCCC1CCCCC1	True	1	True	DOUBLE	2026-03-19 06:55:17.630694
2443	2442	validation_extract	ML00005530_frag_6	ML00005530		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.630933
2444	2443	validation_extract	ML00005530_frag_7	ML00005530		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.631162
2445	2444	validation_extract	ML00005530_frag_8	ML00005530		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.631573
2446	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
2447	2446	validation_extract	ML00005530_frag_10	ML00005530		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.632273
2448	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
2449	2448	validation_extract	ML00005530_frag_12	ML00005530		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.632945
2450	2449	validation_extract	ML00004500_frag_0	ML00004500		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.705962
2451	2450	validation_extract	ML00004500_frag_1	ML00004500		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.706358
2452	2451	validation_extract	ML00004500_frag_2	ML00004500		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.706607
2453	2452	validation_extract	ML00004500_frag_3	ML00004500		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.706860
2454	2453	validation_extract	ML00004500_frag_4	ML00004500		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.707129
2455	2454	validation_extract	ML00004500_frag_5	ML00004500		7	[7*]=NOCCCC1CCCCC1	*=NOCCCC1CCCCC1	True	1	True	DOUBLE	2026-03-19 06:55:17.707532
2456	2455	validation_extract	ML00004500_frag_6	ML00004500		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.707803
2457	2456	validation_extract	ML00004500_frag_7	ML00004500		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.708054
2458	2457	validation_extract	ML00004500_frag_8	ML00004500		10	[10*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.708302
2459	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
2460	2459	validation_extract	ML00004500_frag_10	ML00004500		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.709144
2461	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
2462	2461	validation_extract	ML00004500_frag_12	ML00004500		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.709830
2463	2462	validation_extract	ML00010508_frag_0	ML00010508		3	[3*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.778390
2464	2463	validation_extract	ML00010508_frag_1	ML00010508		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.778615
2465	2464	validation_extract	ML00002427_frag_0	ML00002427		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.807335
2466	2465	validation_extract	ML00002427_frag_1	ML00002427		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.807624
2467	2466	validation_extract	ML00002427_frag_2	ML00002427		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.807889
2468	2467	validation_extract	ML00002427_frag_3	ML00002427		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.808113
2469	2468	validation_extract	ML00002427_frag_4	ML00002427		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.808328
2470	2469	validation_extract	ML00002427_frag_5	ML00002427		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.808552
2471	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
2472	2471	validation_extract	ML00002427_frag_7	ML00002427		13	[13*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.809166
2473	2472	validation_extract	ML00002427_frag_8	ML00002427		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.809373
2474	2473	validation_extract	ML00006071_frag_0	ML00006071		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.865434
2475	2474	validation_extract	ML00006071_frag_1	ML00006071		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.865732
2476	2475	validation_extract	ML00006071_frag_2	ML00006071		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.866003
2477	2476	validation_extract	ML00006071_frag_3	ML00006071		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.866241
2478	2477	validation_extract	ML00006071_frag_4	ML00006071		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.866473
2479	2478	validation_extract	ML00006071_frag_5	ML00006071		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.866711
2480	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
2481	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
2482	2481	validation_extract	ML00006071_frag_8	ML00006071		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.868068
2483	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
2484	2483	validation_extract	ML00006071_frag_10	ML00006071		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.868711
2485	2484	validation_extract	ML00003489_frag_0	ML00003489		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.930827
2486	2485	validation_extract	ML00003489_frag_1	ML00003489		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.931093
2487	2486	validation_extract	ML00003489_frag_2	ML00003489		4	[4*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.931311
2488	2487	validation_extract	ML00003489_frag_3	ML00003489		5	[5*]O	*O	True	1	True	SINGLE	2026-03-19 06:55:17.931516
2489	2488	validation_extract	ML00003489_frag_4	ML00003489		6	[6*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.931718
2490	2489	validation_extract	ML00003489_frag_5	ML00003489		7	[7*]=O	*=O	True	1	True	DOUBLE	2026-03-19 06:55:17.931928
2491	2490	validation_extract	ML00003489_frag_6	ML00003489		8	[8*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.932131
2492	2491	validation_extract	ML00003489_frag_7	ML00003489		10	[10*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.932335
2493	2492	validation_extract	ML00003489_frag_8	ML00003489		10	[10*]OC	*OC	True	1	True	SINGLE	2026-03-19 06:55:17.932549
2494	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
2495	2494	validation_extract	ML00003489_frag_10	ML00003489		12	[12*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.933153
2496	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
2497	2496	validation_extract	ML00003489_frag_12	ML00003489		14	[14*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.933726
2498	2497	validation_extract	ML00007039_frag_0	ML00007039		3	[3*]CC	*CC	True	1	True	SINGLE	2026-03-19 06:55:17.998367
2499	2498	validation_extract	ML00007039_frag_1	ML00007039		4	[4*]C	*C	True	1	True	SINGLE	2026-03-19 06:55:17.998557
2500	2499	validation_extract	ML00007039_frag_2	ML00007039		6	[6*]=C	*=C	True	1	True	DOUBLE	2026-03-19 06:55:17.998736

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