smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)[n-]c(=S)n2)cc1	ZINC000001620577	557276507	/nfs/dbraw/zinc/27/65/07/557276507.db2.gz	MBDJVXAAGWGPGV-UHFFFAOYSA-N	-1	3	405.401	4.712	1	0		HJAFHM
CC(C)=CCc1c([O-])c2c(c3c1OC(=O)C[C@H]3c1ccccc1)O[C@@H](C)[C@@H](C)C2=O	ZINC000014919297	291273436	/nfs/dbraw/zinc/27/34/36/291273436.db2.gz	GDBZTZISXRIMID-VKJFTORMSA-N	-1	3	406.478	4.942	1	0	biogenic,in-vitro	HJAFHM
O=S(=O)(c1c2cc(Cl)ccc2[n-]c1-c1nc2c([nH]1)CCCC2)c1ccccc1	ZINC000005974647	581102234	/nfs/dbraw/zinc/10/22/34/581102234.db2.gz	HYJNEINDEAJDLR-UHFFFAOYSA-N	-1	3	411.914	4.923	1	0		HJAFHM
COc1c(OCCc2ccccc2)cc2oc(-c3ccc(O)cc3)cc([O-])c-2c1=O	ZINC000085633035	291276268	/nfs/dbraw/zinc/27/62/68/291276268.db2.gz	SGPVQYUINVJRIQ-UHFFFAOYSA-N	-1	3	404.418	4.501	1	0	biogenic,in-vitro	HJAFHM
COc1ccc2c(c1O)-c1c(OC)cc([O-])c3c1[C@H]1[C@H](CC3=O)c3ccccc3O[C@H]21	ZINC000014617085	291277815	/nfs/dbraw/zinc/27/78/15/291277815.db2.gz	UFSFBNPOCJFHOB-MYRFMUSDSA-N	-1	3	416.429	4.683	1	0	biogenic,in-vitro	HJAFHM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000005115198	560200602	/nfs/dbraw/zinc/20/06/02/560200602.db2.gz	YFWXFHNZGKNDBC-UHFFFAOYSA-N	-1	3	409.497	4.506	1	0	in-vitro	HJAFHM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000005115198	560200604	/nfs/dbraw/zinc/20/06/04/560200604.db2.gz	YFWXFHNZGKNDBC-UHFFFAOYSA-N	-1	3	409.497	4.506	1	0	in-vitro	HJAFHM
CC(C)=CCc1c2c(c([O-])c3c(=O)c(-c4ccc(O)cc4)coc13)C=C[C@](C)(CO)O2	ZINC000014692090	291273420	/nfs/dbraw/zinc/27/34/20/291273420.db2.gz	HXAFJEIIUGRXPL-RUZDIDTESA-N	-1	3	420.461	4.537	1	0	biogenic,in-vitro	HJAFHM
CC(C)=CCOc1c(C)cc(O)c2c1[C@@H](O)Oc1ccc(CC=C(C)C)c([O-])c1C2=O	ZINC000013373315	560215357	/nfs/dbraw/zinc/21/53/57/560215357.db2.gz	WFHNNILBVLUOKP-VWLOTQADSA-N	-1	3	424.493	4.874	1	0	in-vitro	HJAFHM
CC(C)[C@H]1C(=O)c2ccc([O-])cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1	ZINC000029214143	581097996	/nfs/dbraw/zinc/09/79/96/581097996.db2.gz	OOVBKUSHJKIKBY-UKILVPOCSA-N	-1	3	409.526	4.846	1	0		HJAFHM
O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)OCO3)N(C/C=C/c1ccccc1)C2	ZINC000013559273	581100884	/nfs/dbraw/zinc/10/08/84/581100884.db2.gz	CYBPJTIFGMMOIV-MDRWGITRSA-N	-1	3	422.484	4.875	1	0		HJAFHM
O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)OCO3)N(C/C=C/c1ccccc1)C2	ZINC000013559274	581100924	/nfs/dbraw/zinc/10/09/24/581100924.db2.gz	CYBPJTIFGMMOIV-KXZPLDGJSA-N	-1	3	422.484	4.875	1	0		HJAFHM
CCOC(=O)c1c([O-])n(C(=O)Nc2ccc(C)cc2)c2cc(C(F)(F)F)ccc21	ZINC000004654959	560199385	/nfs/dbraw/zinc/19/93/85/560199385.db2.gz	YMEXYIFTFLKKQK-UHFFFAOYSA-N	-1	3	406.360	4.931	1	0	in-vitro	HJAFHM
CC(C)=CCc1c2c(c([O-])c3c1O[C@H](c1ccccc1)[C@@H](O)C3=O)C=CC(C)(C)O2	ZINC000038628344	291273426	/nfs/dbraw/zinc/27/34/26/291273426.db2.gz	UNYRLLNPZQFKTP-FCHUYYIVSA-N	-1	3	406.478	4.762	1	0	biogenic,in-vitro	HJAFHM
CCC[C@@H](CC(=O)OC)c1c2c(c([O-])c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2	ZINC000014557643	291275235	/nfs/dbraw/zinc/27/52/35/291275235.db2.gz	JDIQSGWDOULBFU-RDBSUJKOSA-N	-1	3	402.487	4.623	1	0	biogenic,in-vitro	HJAFHM
CC(C)=CCc1c([O-])c2c(c3c1OC(=O)C[C@H]3c1ccccc1)O[C@@H](C)[C@H](C)C2=O	ZINC000038319529	291273438	/nfs/dbraw/zinc/27/34/38/291273438.db2.gz	GDBZTZISXRIMID-MPGHIAIKSA-N	-1	3	406.478	4.942	1	0	biogenic,in-vitro	HJAFHM
CC(C)=CCOc1c(C)cc(O)c2c1[C@H](O)Oc1ccc(CC=C(C)C)c([O-])c1C2=O	ZINC000013373314	560215279	/nfs/dbraw/zinc/21/52/79/560215279.db2.gz	WFHNNILBVLUOKP-RUZDIDTESA-N	-1	3	424.493	4.874	1	0	in-vitro	HJAFHM
CC(C)[C@@H]1C(=O)c2ccc([O-])cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1	ZINC000029216961	581094357	/nfs/dbraw/zinc/09/43/57/581094357.db2.gz	OOVBKUSHJKIKBY-ILBGXUMGSA-N	-1	3	409.526	4.846	1	0		HJAFHM
CC(C)=CCc1c2c(c([O-])c3c1OC[C@@H](c1ccc(O)cc1O)C3=O)C=CC(C)(C)O2	ZINC000005158979	291273432	/nfs/dbraw/zinc/27/34/32/291273432.db2.gz	QIUJXSRLJRBVHI-SFHVURJKSA-N	-1	3	422.477	4.855	1	0	biogenic,in-vitro	HJAFHM