chemplot_scripts/data/title_intersection_analysis.csv

1	Cleaned_Title	Karma_Count	Vina_Count	Total_Count	Karma_Original_Titles	Vina_Original_Titles	smiles
2	LICODIONE	4	9	13	LICODIONE	LICODIONE_out_converted.sdf	O=C(/C=C(\[O-])c1ccc(O)cc1)c1ccc(O)cc1O
3	CPD-591	4	7	11	CPD-591	CPD-591_out_converted.sdf	[O-]c1cc2c([O-])cc(O)cc2[o+]c1-c1ccc(O)c(O)c1
4	CPD-17791	4	5	9	CPD-17791	CPD-17791_out_converted.sdf	CC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
5	CPD-6366	3	4	7	CPD-6366	CPD-6366_out_converted.sdf	COc1ccc2c(c1)OC(O)C(=O)N2[O-]
6	CNP0359851.1	3	3	6	CNP0359851.1	CNP0359851.1_out_converted.sdf	CC1(C)OC2=C(C[C@H]1O)C(O)=CC(O)=C2C(=O)/C=C/C1=CC=CC=C1
7	CNP0360022.0	3	3	6	CNP0360022.0	CNP0360022.0_out_converted.sdf	COC1=CC(OCC=C(C)C)=C(OC)C(C2=COC3=CC(O)=CC(O)=C3C2=O)=C1
8	CNP0288448.3	1	5	6	CNP0288448.3	CNP0288448.3_out_converted.sdf	O=C1C=C(/C=C/C2=CC=C(O)C=C2)[C@@H]2C(=O)[C@H]1[C@@H](C1=CC=C(O)C=C1)[C@@H]2C1=CC(O)=CC(O)=C1
9	CNP0574550.1	3	3	6	CNP0574550.1	CNP0574550.1_out_converted.sdf	C=C1[O+]=C(OC2=C([O-])CC(OC3=C([O-])CC(/[O+]=C4\CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC(=O)[C@]5(C)C(C7=C=C([O-])OC7)CC[C@]65[O-])C4)=[O+]C3=C)=[O+]C2=C)CC(=O)C1=O
10	CNP0076684.0	3	3	6	CNP0076684.0	CNP0076684.0_out_converted.sdf	COC1=C(O)C=CC=C1C1=C(O)C(=O)C2=CC(O)=CC(O)=C2O1
11	CNP0124299.0	3	3	6	CNP0124299.0	CNP0124299.0_out_converted.sdf	O=C(C1=CN=C2C=CC=CC2=C1)C1=NC(=O)C2=CC=CC=C2N1
12	CNP0105988.1	3	3	6	CNP0105988.1	CNP0105988.1_out_converted.sdf	COC1=CC(OC)=C([C@H]2COC3=CC(O)=CC(O)=C3C2=O)C=C1O
13	CNP0256385.0	1	4	5	CNP0256385.0	CNP0256385.0_out_converted.sdf	O=C1C=C(C2=CC=C(O)C=C2)OC2C=C(O)CC(O)=C12
14	BUTEIN	2	3	5	BUTEIN	BUTEIN_out_converted.sdf	O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
15	CPD-12949	2	2	4	CPD-12949	CPD-12949_out_converted.sdf	C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1
16	CNP0404986.0	2	2	4	CNP0404986.0	CNP0404986.0_out_converted.sdf	O=C(C1=CC=C2OCOC2=C1O)C1=NC=CC2=CC3=C(C=C12)OCO3
17	CNP0426012.0	2	2	4	CNP0426012.0	CNP0426012.0_out_converted.sdf	COC1=CC(O)=C(O)C=C1C1=COC2=CC(O)=CC=C2C1=O
18	CNP0426334.0	2	2	4	CNP0426334.0	CNP0426334.0_out_converted.sdf	COC1=C(O)C=C2C(=O)C3=CC=C(O)C=C3OC2=C1OC
19	CNP0497639.1	3	1	4	CNP0497639.1	CNP0497639.1_out_converted.sdf	C[S@+]([O-])C1=C(CN2C3=CC=CC=C3C3=CC=NC=C32)NC=N1
20	CNP0348231.1	2	2	4	CNP0348231.1	CNP0348231.1_out_converted.sdf	C=C(C)[C@@H](O)CC/C(C)=C/CC1=C(OC)C(O)=CC2=C1C(=O)C1=C(O)C=C(O)C=C1O2
21	CNP0524070.0	2	2	4	CNP0524070.0	CNP0524070.0_out_converted.sdf	O=C1CC(=C2C=CC(O)C=C2)OC2=CC(O)=CC(O)=C12
22	CNP0301960.1	2	2	4	CNP0301960.1	CNP0301960.1_out_converted.sdf	O=C1C2=CC(O)=CC=C2N=C2[C@@H](O)CCN21
23	CPD-12724	2	2	4	CPD-12724	CPD-12724_out_converted.sdf	O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
24	CPD-12726	2	2	4	CPD-12726	CPD-12726_out_converted.sdf	O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
25	574-TRIHYDROXY-3-METHOXYFLAVONE	2	2	4	574-TRIHYDROXY-3-METHOXYFLAVONE	574-TRIHYDROXY-3-METHOXYFLAVONE_out_converted.sdf	COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O
26	CPD-15721	2	2	4	CPD-15721	CPD-15721_out_converted.sdf	CCC1(CC(=O)C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
27	CPD-17024	2	2	4	CPD-17024	CPD-17024_out_converted.sdf	C1=CC(=C(C(=C1)O)C(=O)C2=CC(=C(N2)Cl)Cl)O
28	CPD-17457	2	2	4	CPD-17457	CPD-17457_out_converted.sdf	C1C2C(C3(C=CC(=O)C=C3O1)O)OC4=CC5=C(C=C24)OCO5
29	CNP0234857.5	2	2	4	CNP0234857.5	CNP0234857.5_out_converted.sdf	CC(=O)O[C@@H]1C=C[C@@]23C4=CC5=C(C=C4CN(C[C@H]2O)[C@H]3C1)OCO5
30	CPD-19273	1	3	4	CPD-19273	CPD-19273_out_converted.sdf	CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)[O-])C(=O)N)O)O)O
31	CPD-21169	2	2	4	CPD-21169	CPD-21169_out_converted.sdf	C1=CC=C(C=C1)C2=NC(=CC(=N2)Cl)SCC(C(=O)[O-])[NH3+]
32	CPD-3622	2	2	4	CPD-3622	CPD-3622_out_converted.sdf	COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)cc1O
33	CPD-3629	2	2	4	CPD-3629	CPD-3629_out_converted.sdf	O=c1c(-c2cc3c(cc2O)OCO3)coc2cc(O)ccc12
34	CPD-3630	2	2	4	CPD-3630	CPD-3630_out_converted.sdf	O=C1c2ccc(O)cc2OC[C@H]1c1cc2c(cc1O)OCO2
35	CPD-431	2	2	4	CPD-431	CPD-431_out_converted.sdf	O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12
36	CPD-7096	2	2	4	CPD-7096	CPD-7096_out_converted.sdf	[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)ccc12
37	CPD-9539	2	2	4	CPD-9539	CPD-9539_out_converted.sdf	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
38	CPD1F-90	1	3	4	CPD1F-90	CPD1F-90_out_converted.sdf	O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12
39	PHOTINUS-LUCIFERIN	2	2	4	PHOTINUS-LUCIFERIN	PHOTINUS-LUCIFERIN_out_converted.sdf	O=C([O-])[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1
40	CPD-17787	2	2	4	CPD-17787	CPD-17787_out_converted.sdf	CC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)OC)O)OC)O
41	CNP0352637.2	2	2	4	CNP0352637.2	CNP0352637.2_out_converted.sdf	COC1=CC(O)=CC([C@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)=C1
42	VESTITONE	2	2	4	VESTITONE	VESTITONE_out_converted.sdf	COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1
43	C12135	2	2	4	C12135	C12135_out_converted.sdf	COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
44	CNP0076169.0	2	2	4	CNP0076169.0	CNP0076169.0_out_converted.sdf	CC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O
45	CNP0078636.1	2	2	4	CNP0078636.1	CNP0078636.1_out_converted.sdf	COC1=C(O)C(O)=C2C(=O)[C@H](CC3=CC=C(O)C=C3)COC2=C1OC
46	CNP0080149.0	2	2	4	CNP0080149.0	CNP0080149.0_out_converted.sdf	COC1=C(O)C=C2C(=O)C3=C(CCCC3)C(=O)C2=C1O
47	CNP0106634.1	2	2	4	CNP0106634.1	CNP0106634.1_out_converted.sdf	CC1(C)C=CC2=C(O)C=CC([C@H]3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2O1
48	CNP0106817.1	2	2	4	CNP0106817.1	CNP0106817.1_out_converted.sdf	COC1=CC=C([C@@H](C)C(=O)C2=CC=C(OC)C=C2O)C=C1
49	CNP0126704.1	2	2	4	CNP0126704.1	CNP0126704.1_out_converted.sdf	COC1=CC(C2=COC3=CC(O)=CC(O)=C3C2=O)=CC2=C1O[C@@H](C(C)(C)O)C2
50	CNP0143640.1	2	2	4	CNP0143640.1	CNP0143640.1_out_converted.sdf	COC(=O)[C@H]1COC(C2=CC=CC=C2O)=N1
51	CNP0145895.1	2	2	4	CNP0145895.1	CNP0145895.1_out_converted.sdf	COC1=C(C)C(O)=C(C(C)=O)C2=C1[C@]1(C)C(=O)C(C(C)=O)=C(O)C[C@]1(OC)O2
52	CNP0172162.2	2	2	4	CNP0172162.2	CNP0172162.2_out_converted.sdf	COC1=C(C)C(=O)C2=C(C=C(O)C3=C2O[C@H](C)[C@]3(C)[C@H](O)C/C=C(/C)CO)C1=O
53	CNP0354771.1	1	2	3	CNP0354771.1	CNP0354771.1_out_converted.sdf	C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
54	CNP0426121.1	1	2	3	CNP0426121.1	CNP0426121.1_out_converted.sdf	COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O)C(CC(O)=C(C)C)=C3O2)C=C1
55	CNP0426105.1	1	2	3	CNP0426105.1	CNP0426105.1_out_converted.sdf	COC1=CC=C([C@@H]2CCC3=C(O)C=C(O)C=C3O2)C=C1
56	CNP0401138.0	1	2	3	CNP0401138.0	CNP0401138.0_out_converted.sdf	O=S(=O)(O)C1=CC=C2C(=C1)OC1=CC=CC=C12
57	CNP0425564.0	1	2	3	CNP0425564.0	CNP0425564.0_out_converted.sdf	COC(=O)C1=CC=C(OC)C(OC2=CC=C(C(=O)O)C=C2)=C1
58	CNP0213003.1	1	2	3	CNP0213003.1	CNP0213003.1_out_converted.sdf	CN1C(=N)N(C)[C@@H](CC2=CNC3=CC=CC=C23)C1=O
59	CNP0279015.1	1	2	3	CNP0279015.1	CNP0279015.1_out_converted.sdf	C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)/C1=C/C1=CC(O)=C(O)C(/C=N/CCS(=O)(=O)O)=C1OS(=O)(=O)O
60	CNP0300571.1	1	1	2	CNP0300571.1	CNP0300571.1_out_converted.sdf	CO[C@@H]1C[C@@H](C2=CC=C(O)C=C2)OC2=CC(O)=CC=C21
61	CPD-15172	1	1	2	CPD-15172	CPD-15172_out_converted.sdf	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=O)C3=O)O
62	CNP0138834.1	1	1	2	CNP0138834.1	CNP0138834.1_out_converted.sdf	CC(C)=CCC1=CC([C@@H]2COC3=CC(O)=CC(O)=C3C2=O)=CC(O)=C1O
63	CNP0139950.1	1	1	2	CNP0139950.1	CNP0139950.1_out_converted.sdf	C=C(C)[C@@H](O)CC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC2=C1OC(C)(C)C=C2
64	CPD-17072	1	1	2	CPD-17072	CPD-17072_out_converted.sdf	CC(=O)C1=C(C(NC1=O)CC2=CNC3=CC=CC=C32)[O-]
65	CNP0142417.1	1	1	2	CNP0142417.1	CNP0142417.1_out_converted.sdf	C=C(C)[C@@H]1CC2=C(O)C=CC(C3=COC4=CC(O)=CC(O)=C4C3=O)=C2O1
66	CPD-15777	1	1	2	CPD-15777	CPD-15777_out_converted.sdf	CC1C(=CC=CN1CC2=CN=C(N=C2N)C)CCO
67	CNP0142712.2	1	1	2	CNP0142712.2	CNP0142712.2_out_converted.sdf	COC1=CC2=C(C=C1OC)[C@@H](C(=O)C1=CC=C3OC=CC3=C1O)CCO2
68	CPD-15265	1	1	2	CPD-15265	CPD-15265_out_converted.sdf	C1CC2C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43
69	CPD-14164	1	1	2	CPD-14164	CPD-14164_out_converted.sdf	C1=CC(=C(C(=C1)O)O)C2=C(C(=CC=C2)O)O
70	CNP0135275.1	1	1	2	CNP0135275.1	CNP0135275.1_out_converted.sdf	C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)C[C@H]12
71	CNP0260962.2	1	1	2	CNP0260962.2	CNP0260962.2_out_converted.sdf	CC1=CC(C)(C)C(C=O)=C[C@@H]1OC(=O)/C=C(\C)CO
72	CNP0273031.1	1	1	2	CNP0273031.1	CNP0273031.1_out_converted.sdf	C[C@@H]1CC[C@]2(C)[C@H](CO)CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO
73	CNP0146656.1	1	1	2	CNP0146656.1	CNP0146656.1_out_converted.sdf	C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21
74	CPD-12022	1	1	2	CPD-12022	CPD-12022_out_converted.sdf	COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1
75	CPD-11556	1	1	2	CPD-11556	CPD-11556_out_converted.sdf	Cc1cc(O)cc2c1C(=O)CC(O)(Cc1cc([O-])cc(=O)o1)O2
76	CPD-11553	1	1	2	CPD-11553	CPD-11553_out_converted.sdf	Cc1cc(O)cc(O)c1-c1cc([O-])cc(=O)o1
77	CPD-10176	1	1	2	CPD-10176	CPD-10176_out_converted.sdf	O=C1c2cc([O-])cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2C=CO[C@@H]2O1
78	CNP0136916.1	1	1	2	CNP0136916.1	CNP0136916.1_out_converted.sdf	COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@H]4C=C(CO)[C@]23O)C(O)=C1
79	CPD-19294	1	1	2	CPD-19294	CPD-19294_out_converted.sdf	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
80	CNP0148342.3	1	1	2	CNP0148342.3	CNP0148342.3_out_converted.sdf	COC1=CC=C2C(=C1)OC[C@@]1(O)C3=CC4=C(C=C3O[C@@H]21)OCO4
81	CNP0260370.1	1	1	2	CNP0260370.1	CNP0260370.1_out_converted.sdf	CC1=C(C)C2=CC(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1
82	CNP0232261.2	1	1	2	CNP0232261.2	CNP0232261.2_out_converted.sdf	COC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2)C(O)=C1O
83	C16405	1	1	2	C16405	C16405_out_converted.sdf	COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O)O
84	DCPIP	1	1	2	DCPIP	DCPIP_out_converted.sdf	O=C1C(Cl)=CC(=Nc2ccc(O)cc2)C=C1Cl
85	C19588	1	1	2	C19588	C19588_out_converted.sdf	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)O)O
86	CPD-9557	1	1	2	CPD-9557	CPD-9557_out_converted.sdf	Cc1cc(O)c2c(c1)Cc1cc(O)cc(O)c1C2=O
87	CNP0216219.17	1	1	2	CNP0216219.17	CNP0216219.17_out_converted.sdf	CO[C@H]1C=C[C@@]23C4=CC5=C(C=C4[C@H](O)[N@@](C[C@@H]2O)[C@H]3C1)OCO5
88	CPD-8215	1	1	2	CPD-8215	CPD-8215_out_converted.sdf	Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O
89	CNP0243499.1	1	1	2	CNP0243499.1	CNP0243499.1_out_converted.sdf	COC(=O)/C(C)=C/[C@@H](O)C1=CC2=CC=C(OC)C(O)=C2OC1=O
90	CPD-7027	1	1	2	CPD-7027	CPD-7027_out_converted.sdf	COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O
91	CPD-6955	1	1	2	CPD-6955	CPD-6955_out_converted.sdf	O=C(/C=C/c1ccc(O)cc1)Cc1cc([O-])cc(=O)o1
92	CPD-693	1	1	2	CPD-693	CPD-693_out_converted.sdf	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-]
93	CNP0248017.2	1	1	2	CNP0248017.2	CNP0248017.2_out_converted.sdf	CCC(=O)NCC[C@@]1(O)C2=C(N=CS2)C2=NC=CC3=C4C=CC=CC4=NC1=C23
94	CNP0090058.1	1	1	2	CNP0090058.1	CNP0090058.1_out_converted.sdf	CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@H](C3)C3=CC4=C(C=C3CC[C@@H](CO)COC3=C2C(=C(CO)C2=C3C[C@@H]([C@](C)(O)CCCO)O2)O1)NC=C4
95	CPD-498	1	1	2	CPD-498	CPD-498_out_converted.sdf	C=C1C[C@]23C[C@H]1CC[C@@H]2C1=CC(=O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
96	CNP0251052.1	1	1	2	CNP0251052.1	CNP0251052.1_out_converted.sdf	C[C@@H](CO)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
97	CNP0120483.1	1	1	2	CNP0120483.1	CNP0120483.1_out_converted.sdf	C=C(C)C1=CC2=C3O[C@H]4C5=CC=C(O)C=C5OC[C@@]4(O)C3=CC=C2O1
98	CNP0122740.1	1	1	2	CNP0122740.1	CNP0122740.1_out_converted.sdf	C=C1CC[C@@H]2[C@@](C)(CO)C[C@@H](O)C[C@]2(C)[C@@H]1CCC1=CC(=O)OC1
99	CNP0147378.1	1	1	2	CNP0147378.1	CNP0147378.1_out_converted.sdf	CC(=O)OC[C@]12O[C@]34C=C(C)C(=O)C[C@]3(C)[C@@]1(C)[C@H](O)C[C@H]2O4
100	CNP0153223.1	1	1	2	CNP0153223.1	CNP0153223.1_out_converted.sdf	CCC[C@H]1OCC2=C([C@@H](O)[C@@H]3O[C@@H]3C2=O)[C@@H]1O
101	CNP0210135.1	1	1	2	CNP0210135.1	CNP0210135.1_out_converted.sdf	COC1=CC=C2C(=C1)O[C@@H]1C3=CC(OC)=C(O)C=C3OC[C@H]21
102	CNP0426805.1	1	1	2	CNP0426805.1	CNP0426805.1_out_converted.sdf	CC[C@@H]1CN2CCC3=C(NC4=CC=CC=C34)C2=C/C1=C(\C=O)C(=O)OC
103	CNP0191964.1	1	1	2	CNP0191964.1	CNP0191964.1_out_converted.sdf	C/C=C(\C)[C@H]1OC2=C(C(=O)NC=C2C2=CC=CC=C2)[C@]1(C)CO
104	CNP0199889.5	1	1	2	CNP0199889.5	CNP0199889.5_out_converted.sdf	C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@H](O)[C@@H]12
105	CNP0359684.0	1	1	2	CNP0359684.0	CNP0359684.0_out_converted.sdf	COC1=CC2=C(OC3=CC=C(O)C=C3C2=O)C(OC)=C1OC
106	CNP0292276.1	1	1	2	CNP0292276.1	CNP0292276.1_out_converted.sdf	C[C@H](C(=O)O)[C@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1
107	CNP0353297.0	1	1	2	CNP0353297.0	CNP0353297.0_out_converted.sdf	COC1=CC2=C(C=C1O)C(C=O)=C(C1=CC=C(O)C=C1O)O2
108	CNP0204494.2	1	1	2	CNP0204494.2	CNP0204494.2_out_converted.sdf	COC1=CC(O)=CC2=C1C(=O)[C@@H](C1=CC=C3OC(C)(C)C=CC3=C1O)CO2
109	CNP0352117.1	1	1	2	CNP0352117.1	CNP0352117.1_out_converted.sdf	CC[C@H](C)C[C@@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1
110	CNP0204979.2	1	1	2	CNP0204979.2	CNP0204979.2_out_converted.sdf	CC(C)=CCC1=C([C@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)C=CC(O)=C1O
111	CNP0342898.3	1	1	2	CNP0342898.3	CNP0342898.3_out_converted.sdf	COC1=CC(O)=CC([C@H](/C=C\C2=CC=C(O)C=C2)[C@@H](O)CO)=C1
112	CNP0329144.1	1	1	2	CNP0329144.1	CNP0329144.1_out_converted.sdf	C=C(C)[C@@H](O)CC1=C(OC)C(=O)C2=CC(OC)=C(O)C(O)=C2C1=O
113	CNP0328219.1	1	1	2	CNP0328219.1	CNP0328219.1_out_converted.sdf	C=C1[C@@H](O)C[C@H]2C(C)(C)C[C@H](Cl)C[C@@]2(C)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O
114	CNP0320138.1	1	1	2	CNP0320138.1	CNP0320138.1_out_converted.sdf	C=C(C)[C@@H](CC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=CC=C(O)C=C1C2=O)OO
115	CNP0318279.1	1	1	2	CNP0318279.1	CNP0318279.1_out_converted.sdf	COC(=O)N1C=C([C@](OC)(C2=CNC3=CC(Br)=CC=C23)S(=O)(=O)O)C2=CC=C(Br)C=C21
116	CNP0317733.1	1	1	2	CNP0317733.1	CNP0317733.1_out_converted.sdf	C=C1C(=O)O[C@H](C2=COC=C2)C[C@@H]1[C@@]1(C)CC=C[C@@]2(C)COC(=O)[C@H]12
117	CNP0308290.1	1	1	2	CNP0308290.1	CNP0308290.1_out_converted.sdf	C[C@@H]1CC(=O)[C@]23CO[C@@H](O)[C@@H]2CC(=O)C[C@@H]3[C@@]12C[C@@H](C1=COC=C1)OC2=O
118	CNP0307229.6	1	1	2	CNP0307229.6	CNP0307229.6_out_converted.sdf	O=C(OC1C[C@H]2CC[C@@H](C1)N2)[C@@H](CO)C1=CC=CC=C1
119	CNP0302706.2	1	1	2	CNP0302706.2	CNP0302706.2_out_converted.sdf	C[C@H]1C(=O)C2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C=C1
120	CNP0363021.1	1	1	2	CNP0363021.1	CNP0363021.1_out_converted.sdf	O[C@@]12COC3=CC4=C(C=CO4)C=C3[C@@H]1OC1=CC3=C(C=C12)OCO3
121	CNP0365331.1	1	1	2	CNP0365331.1	CNP0365331.1_out_converted.sdf	O=C1C[C@@H](C2=CC=C3OCC=CC3=C2)OC2=CC(O)=CC=C12
122	CNP0399207.2	1	1	2	CNP0399207.2	CNP0399207.2_out_converted.sdf	O=C1C[C@H]2O[C@H]([C@H](O)C3=CC=CC=C3)[C@@H](O)[C@@H]2O1
123	CNP0425372.1	1	1	2	CNP0425372.1	CNP0425372.1_out_converted.sdf	CC[C@H](C)[C@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C)=C(O)C(C(=O)CCC2=CC=CC=C2)=C1O
124	CNP0426639.0	1	1	2	CNP0426639.0	CNP0426639.0_out_converted.sdf	O=C1C2=C(COC3=CC=CC(O)=C32)OC2=CC3=C(OCO3)C(O)=C12
125	CNP0165737.1	1	1	2	CNP0165737.1	CNP0165737.1_out_converted.sdf	C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](C)(O)NC2=O)C(=O)OC
126	CNP0426155.1	1	1	2	CNP0426155.1	CNP0426155.1_out_converted.sdf	CC[C@H](C)[C@@H]1NCC[C@]12C(=O)NC1=CC(O)=CC=C12
127	CNP0276575.3	1	1	2	CNP0276575.3	CNP0276575.3_out_converted.sdf	O=C1C=CC[C@@H](/C=C/C[C@H](O)C[C@@H](O)/C=C/C2=CC=CC=C2)O1
128	CNP0286670.1	1	1	2	CNP0286670.1	CNP0286670.1_out_converted.sdf	C=CC(C)(C)C1=CC([C@H]2COC3=CC(O)=CC=C3C2)=C(O)C(O)=C1OC
129	CNP0228022.1	1	1	2	CNP0228022.1	CNP0228022.1_out_converted.sdf	CC1=CC=C(C(=O)O[C@@H]2C=C3CCN(C)[C@H]3[C@H](C3=CC4=C(C=C3C(=O)O)OCO4)C2)C(C)=N1
130	CNP0425515.0	1	1	2	CNP0425515.0	CNP0425515.0_out_converted.sdf	COC(=O)C1=C(C2=CNC3=CC(Cl)=C(Cl)C=C23)C(C2=CNC3=CC=C(Cl)C=C23)=CN1
131	CNP0425203.1	1	1	2	CNP0425203.1	CNP0425203.1_out_converted.sdf	CC1(C)CCCC(=O)[C@H]1CCC1=C[C@@H](O)CC1=O
132	CNP0212403.1	1	1	2	CNP0212403.1	CNP0212403.1_out_converted.sdf	COC1=C([C@]2(O)COC3=CC(O)=CC(O)=C3C2=O)C=CC(O)=C1CC=C(C)C
133	CNP0424844.1	1	1	2	CNP0424844.1	CNP0424844.1_out_converted.sdf	COC1=CC2=C(C(O)=C1C1=CC(=O)CC1)[C@@H]1C=CO[C@@H]1O2
134	CNP0424373.0	1	1	2	CNP0424373.0	CNP0424373.0_out_converted.sdf	CN1C2=CC3=C(C=C2C(=O)C2=C1OC=C2)OCO3
135	CNP0424274.0	1	1	2	CNP0424274.0	CNP0424274.0_out_converted.sdf	COC1=CC(O)=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C=C1CC=C(C)C
136	CNP0424223.0	1	1	2	CNP0424223.0	CNP0424223.0_out_converted.sdf	OC1=CC=C2C(C3=C(O)C=CC4=CC(O)=CC=C34)=C(O)C=CC2=C1
137	CNP0412522.2	1	1	2	CNP0412522.2	CNP0412522.2_out_converted.sdf	COC1=CC2=C(C=C1[C@H]1COC3=CC(O)=CC=C3C1)OCO2
138	CNP0406736.1	1	1	2	CNP0406736.1	CNP0406736.1_out_converted.sdf	C[C@H](O)/C=C1\C[C@H](O)[C@@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O
139	CNP0179144.1	1	1	2	CNP0179144.1	CNP0179144.1_out_converted.sdf	COC1=CC2=C(CN3C[C@@H](O)[C@]24CC[C@H](OC)C[C@@H]34)C(OC)=C1O
140	CNP0226086.2	1	1	2	CNP0226086.2	CNP0226086.2_out_converted.sdf	C=C1C(=O)O[C@@H](/C=C(\C)CO)[C@H]1[C@@H](C/C(C)=C/CO)OC(=O)/C(C)=C\C