smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028232750	561909341	/nfs/dbraw/zinc/90/93/41/561909341.db2.gz	ZOCKGBMQLCSHFP-JROIKEAHSA-N	0	2	723.650	2.462	1	10	fda	KECFLN
CCOC(=O)COc1ccc(C(=O)c2cc(CN3CCS(=O)(=O)CC3)c(O)c(CN3CCS(=O)(=O)CC3)c2)c(Cl)c1Cl	ZINC000029322033	562013118	/nfs/dbraw/zinc/01/31/18/562013118.db2.gz	MBRYWYQSLLWFFB-UHFFFAOYSA-N	0	2	663.598	2.333	1	10		KECFLN
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	ZINC000031997753	562036684	/nfs/dbraw/zinc/03/66/84/562036684.db2.gz	CNUMCGXPKWOQFJ-KFKDIAMTSA-N	0	2	508.428	2.166	1	10		KECFLN
COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	ZINC000031997756	562036751	/nfs/dbraw/zinc/03/67/51/562036751.db2.gz	CNUMCGXPKWOQFJ-IFISSHNASA-N	0	2	508.428	2.166	1	10		KECFLN
CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2ccc(N)cc2)c1-c1ccccc1	ZINC000040874864	562082049	/nfs/dbraw/zinc/08/20/49/562082049.db2.gz	JSXPDSGSEZZNNF-UHFFFAOYSA-N	0	2	513.561	2.049	1	10		KECFLN
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc3c(c1O)C(=O)N(N(C)C)[C@H]3O)CC2	ZINC000043059670	562645106	/nfs/dbraw/zinc/64/51/06/562645106.db2.gz	HRLZFNMGRVGACC-MHZLTWQESA-N	0	2	532.505	2.290	1	10		KECFLN
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc3c(c1O)C(=O)N(N(C)C)[C@@H]3O)CC2	ZINC000043059672	562645124	/nfs/dbraw/zinc/64/51/24/562645124.db2.gz	HRLZFNMGRVGACC-HHHXNRCGSA-N	0	2	532.505	2.290	1	10		KECFLN
COc1ccc2oc3c(c(=O)c2c1O)C(=O)c1c(ccc2cc4c(c(O)c21)C(=O)N1[C@@](C)(C4)OC(=O)[C@]1(C)CO)C3=O	ZINC000044305025	562653303	/nfs/dbraw/zinc/65/33/03/562653303.db2.gz	YDSUTHJTPFUHBP-XZWHSSHBSA-N	0	2	571.494	2.164	1	10	in-vitro	KECFLN
COc1ccc2oc3c(c(=O)c2c1O)C(=O)c1c(ccc2cc4c(c(O)c21)C(=O)N1[C@](C)(C4)OC(=O)[C@]1(C)CO)C3=O	ZINC000044305027	562653312	/nfs/dbraw/zinc/65/33/12/562653312.db2.gz	YDSUTHJTPFUHBP-KYJUHHDHSA-N	0	2	571.494	2.164	1	10	in-vitro	KECFLN
COc1ccc2oc3c(c(=O)c2c1O)C(=O)c1c(ccc2cc4c(c(O)c21)C(=O)N1[C@@](C)(C4)OC(=O)[C@@]1(C)CO)C3=O	ZINC000044305030	562653308	/nfs/dbraw/zinc/65/33/08/562653308.db2.gz	YDSUTHJTPFUHBP-LOYHVIPDSA-N	0	2	571.494	2.164	1	10	in-vitro	KECFLN
COc1ccc2oc3c(c(=O)c2c1O)C(=O)c1c(ccc2cc4c(c(O)c21)C(=O)N1[C@](C)(CO)C(=O)O[C@@]1(C)C4)C3=O	ZINC000044305032	562653280	/nfs/dbraw/zinc/65/32/80/562653280.db2.gz	YDSUTHJTPFUHBP-IHLOFXLRSA-N	0	2	571.494	2.164	1	10	in-vitro	KECFLN
CC(C)(C)[C@H]1C(O)=C(C2=C(C(N)=O)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1	ZINC000049679075	562668736	/nfs/dbraw/zinc/66/87/36/562668736.db2.gz	KAKLCRCRDLSNTP-JOCHJYFZSA-N	0	2	578.644	2.363	1	10		KECFLN
CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=N[C@@H]3C(=O)c4ccccc4C(=O)[C@@H]3N2)cc1)C1=N[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2N1	ZINC000150632982	562848992	/nfs/dbraw/zinc/84/89/92/562848992.db2.gz	JCIXNTQVQXGQAS-YXMNDSMRSA-N	0	2	640.656	2.277	1	10		KECFLN
CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=N[C@@H]3C(=O)c4ccccc4C(=O)[C@H]3N2)cc1)C1=N[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2N1	ZINC000150632985	562848984	/nfs/dbraw/zinc/84/89/84/562848984.db2.gz	JCIXNTQVQXGQAS-FKASRZKLSA-N	0	2	640.656	2.277	1	10		KECFLN
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000163535243	562849353	/nfs/dbraw/zinc/84/93/53/562849353.db2.gz	ZOCKGBMQLCSHFP-HVNHOQDYSA-N	0	2	723.650	2.462	1	10	world	KECFLN
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000245224599	562881324	/nfs/dbraw/zinc/88/13/24/562881324.db2.gz	ZOCKGBMQLCSHFP-MQNCDTQUSA-N	0	2	723.650	2.462	1	10	world	KECFLN