smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cccc(CNCc2ccc(C(=O)[O-])cc2)c1OCc1ccc(Cl)cc1	ZINC000013730213	556295082	/nfs/dbraw/zinc/29/50/82/556295082.db2.gz	RJUDZHLGJRHZLW-UHFFFAOYSA-N	-1	1	425.912	5.306	10	0		IKAEMM
COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1Br	ZINC000027522674	569261523	/nfs/dbraw/zinc/26/15/23/569261523.db2.gz	STPVFUCOCXUOBO-UHFFFAOYSA-N	-1	1	439.265	5.224	10	0		IKAEMM
COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000035019366	523246079	/nfs/dbraw/zinc/24/60/79/523246079.db2.gz	XFSTVGVXRSCETM-ZDLGFXPLSA-N	-1	1	441.965	5.590	10	0		IKAEMM
COc1ccc([C@@H]2C[C@H]2CSc2nc([C@@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1	ZINC000040918970	525265971	/nfs/dbraw/zinc/26/59/71/525265971.db2.gz	HXYXHOWEKCGYDL-OWQGQXMQSA-N	-1	1	442.531	5.413	10	0		IKAEMM
O=C1[N-]C(=S)SC1=Cc1cc(Br)ccc1OCCOc1ccccc1	ZINC000020530007	527514549	/nfs/dbraw/zinc/51/45/49/527514549.db2.gz	CLZSULVOOXBMPC-WJDWOHSUSA-N	-1	1	436.352	5.236	10	0		IKAEMM
Cc1ccccc1OCCOCCOc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O	ZINC000020419045	557015122	/nfs/dbraw/zinc/01/51/22/557015122.db2.gz	NFGSSDUZTZUQFN-UYRXBGFRSA-N	-1	1	449.981	5.452	10	0		IKAEMM
COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1	ZINC000040420450	563102130	/nfs/dbraw/zinc/10/21/30/563102130.db2.gz	HXYXHOWEKCGYDL-SKDZVZGDSA-N	-1	1	442.531	5.413	10	0		IKAEMM
COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c([O-])c1CC=C(C)C	ZINC000014727556	568905207	/nfs/dbraw/zinc/90/52/07/568905207.db2.gz	AAXZLRPBJQFZQA-UHFFFAOYSA-N	-1	1	436.504	5.603	10	0		IKAEMM
COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c([O-])c-2c(=O)c1CC=C(C)C	ZINC000014727556	568905210	/nfs/dbraw/zinc/90/52/10/568905210.db2.gz	AAXZLRPBJQFZQA-UHFFFAOYSA-N	-1	1	436.504	5.603	10	0		IKAEMM
O=C([O-])c1c(NC(=O)OCC2c3ccccc3-c3ccccc32)snc1C(F)(F)F	ZINC000675076023	569161886	/nfs/dbraw/zinc/16/18/86/569161886.db2.gz	IQBNZKJSTLJVMI-UHFFFAOYSA-N	-1	1	434.395	5.221	10	0		IKAEMM
Cc1ccc(COc2ccc(Br)cc2CNCc2ccc(C(=O)[O-])cc2)cc1	ZINC000020874618	524627730	/nfs/dbraw/zinc/62/77/30/524627730.db2.gz	PABCVXCVHVGHLE-UHFFFAOYSA-N	-1	1	440.337	5.325	10	0		IKAEMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1Cl	ZINC000020175717	556995199	/nfs/dbraw/zinc/99/51/99/556995199.db2.gz	FZHCGNNYPFHVSK-CXUHLZMHSA-N	-1	1	440.373	6.300	10	0		IKAEMM
COc1cccc(CNCc2ccc(C(=O)[O-])cc2)c1OCc1ccc(F)cc1Cl	ZINC000020876247	526022952	/nfs/dbraw/zinc/02/29/52/526022952.db2.gz	ZWXCOGVEWHRMOC-UHFFFAOYSA-N	-1	1	429.875	5.055	10	0		IKAEMM
CCOc1cccc(CNCc2ccc(C(=O)[O-])cc2)c1OCc1ccccc1Cl	ZINC000013729795	556294856	/nfs/dbraw/zinc/29/48/56/556294856.db2.gz	WETGRMHTZAVFNY-UHFFFAOYSA-N	-1	1	425.912	5.306	10	0		IKAEMM
COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])cc3O2)ccc1O	ZINC000015122023	563017574	/nfs/dbraw/zinc/01/75/74/563017574.db2.gz	PMKNILHJZILHLN-AGBQBWRISA-N	-1	1	438.520	5.754	10	0		IKAEMM
COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c(=O)c-2c1[O-])C=CC(C)(C)O3	ZINC000049181579	560084101	/nfs/dbraw/zinc/08/41/01/560084101.db2.gz	PTYKSEHNIOQJNZ-UHFFFAOYSA-N	-1	1	434.488	5.573	10	0	biogenic,in-vitro	IKAEMM
COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c([O-])c2c1=O)C=CC(C)(C)O3	ZINC000049181579	560084102	/nfs/dbraw/zinc/08/41/02/560084102.db2.gz	PTYKSEHNIOQJNZ-UHFFFAOYSA-N	-1	1	434.488	5.573	10	0	biogenic,in-vitro	IKAEMM