smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1c(-c2ccc(O)c(O)c2)coc2cc([O-])cc([O-])c12	ZINC000006092209	170174997	/nfs/dbraw/zinc/17/49/97/170174997.db2.gz	IOYHCQBYQJQBSK-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10	endogenous,in-man	CECAHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2)cc1	ZINC000000369682	361166100	/nfs/dbraw/zinc/16/61/00/361166100.db2.gz	NBGPHTAKUGGRHL-UHFFFAOYSA-N	-2	3	294.288	2.101	50	10		CECAHL
Cn1[n-]c(C(F)(F)F)c(C=Nc2ccccc2[O-])c1=O	ZINC000100271368	364543728	/nfs/dbraw/zinc/54/37/28/364543728.db2.gz	JRWFGCLIJQZGRV-SREVYHEPSA-N	-2	3	285.225	2.078	50	10		CECAHL
O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12	ZINC000018185774	361516348	/nfs/dbraw/zinc/51/63/48/361516348.db2.gz	IQPNAANSBPBGFQ-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10	aggregator,endogenous,world	CECAHL
COc1cc(=O)c2c([O-])c3c([O-])c(O)ccc3oc-2c1	ZINC000005998778	361335218	/nfs/dbraw/zinc/33/52/18/361335218.db2.gz	BDBVOZGRVBXANN-UHFFFAOYSA-N	-2	3	274.228	2.072	50	10	biogenic,in-vitro	CECAHL
COc1cc([O-])c2c([O-])c3c(=O)c(O)ccc-3oc2c1	ZINC000005998778	361335223	/nfs/dbraw/zinc/33/52/23/361335223.db2.gz	BDBVOZGRVBXANN-UHFFFAOYSA-N	-2	3	274.228	2.072	50	10	biogenic,in-vitro	CECAHL
O=c1c(O)c(-c2ccc([O-])cc2)oc2c(O)c([O-])ccc12	ZINC000012359395	361379258	/nfs/dbraw/zinc/37/92/58/361379258.db2.gz	YXNPLJZTPMOXKR-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10		CECAHL
COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000003978794	277833849	/nfs/dbraw/zinc/83/38/49/277833849.db2.gz	FFWOKTFYGVYKIR-UHFFFAOYSA-N	-2	3	284.267	2.190	50	10	biogenic,in-vitro	CECAHL
O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(O)c([O-])c12	ZINC000005842416	170146371	/nfs/dbraw/zinc/14/63/71/170146371.db2.gz	JVXZRQGOGOXCEC-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10	biogenic,in-vivo	CECAHL
O=c1cc(-c2ccc([O-])c(O)c2)oc2cc([O-])c(O)cc12	ZINC000014757256	361459880	/nfs/dbraw/zinc/45/98/80/361459880.db2.gz	GGHXUACYEVVMIT-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10		CECAHL
COc1c(C)c([O-])cc2c1C(=O)c1ccc([O-])cc1C2=O	ZINC000014814165	394464692	/nfs/dbraw/zinc/46/46/92/394464692.db2.gz	FDRWSVGPMGRFGX-UHFFFAOYSA-N	-2	3	284.267	2.190	50	10	biogenic,in-vitro	CECAHL
Cc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	ZINC000003861630	394453689	/nfs/dbraw/zinc/45/36/89/394453689.db2.gz	LQGUBLBATBMXHT-UHFFFAOYSA-N	-2	3	254.241	2.182	50	10	endogenous,in-man	CECAHL
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc([O-])c(Cl)c2)S1	ZINC000000468697	361178340	/nfs/dbraw/zinc/17/83/40/361178340.db2.gz	IXGRVDBNCNWQQF-YHYXMXQVSA-N	-2	3	296.735	2.152	50	10		CECAHL
O=c1cc(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])ccc12	ZINC000017887543	361512596	/nfs/dbraw/zinc/51/25/96/361512596.db2.gz	CCCIGFPBADVTFE-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10		CECAHL
O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12	ZINC000000039111	361119769	/nfs/dbraw/zinc/11/97/69/361119769.db2.gz	XHEFDIBZLJXQHF-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10	aggregator,biogenic,in-vivo	CECAHL
O=c1c(O)c(-c2ccccc2[O-])oc2c(O)c([O-])ccc12	ZINC000002573950	361241579	/nfs/dbraw/zinc/24/15/79/361241579.db2.gz	NDYHNWYIGCMVMF-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10		CECAHL
O=c1cc(-c2ccc([O-])c(O)c2)oc2c(O)c([O-])ccc12	ZINC000000057844	361122491	/nfs/dbraw/zinc/12/24/91/361122491.db2.gz	ARYCMKPCDNHQCL-UHFFFAOYSA-N	-2	3	286.239	2.282	50	10	in-vivo	CECAHL
CCOC(=O)c1nc[n-]c1NN=C1C=CC(=O)C=C1[O-]	ZINC000006693794	170226775	/nfs/dbraw/zinc/22/67/75/170226775.db2.gz	ADSNPVMAPHWQEG-FOCLMDBBSA-N	-2	3	276.252	2.413	50	10		CECAHL