smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1I	ZINC000008444734	553051508	/nfs/dbraw/zinc/05/15/08/553051508.db2.gz	CHJCQRFDTUQCQU-UHFFFAOYSA-N	-2	1	542.023	1.109	50	10		KDCAML
O=C([O-])COc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1I	ZINC000008444734	553051507	/nfs/dbraw/zinc/05/15/07/553051507.db2.gz	CHJCQRFDTUQCQU-UHFFFAOYSA-N	-2	1	542.023	1.109	50	10		KDCAML
O=C(Cc1sc(N[C@H](c2ccc(O)c(O)c2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1ccccc1F	ZINC000020559694	553672216	/nfs/dbraw/zinc/67/22/16/553672216.db2.gz	HNQMOCRPDRXRMY-WMLDXEAASA-N	-2	1	515.479	1.025	50	10		KDCAML
O=C(Cc1sc(N[C@@H](c2ccc(O)c(O)c2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1ccccc1F	ZINC000020559696	553672278	/nfs/dbraw/zinc/67/22/78/553672278.db2.gz	HNQMOCRPDRXRMY-YOEHRIQHSA-N	-2	1	515.479	1.025	50	10		KDCAML
O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC=CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)[O-]	ZINC000097943384	553768520	/nfs/dbraw/zinc/76/85/20/553768520.db2.gz	TZPWPQHXYQGSRG-QDYAEATFSA-N	-4	1	630.569	1.753	50	10		KDCAML
Cc1nc(N=Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1[O-]	ZINC000100001914	554177494	/nfs/dbraw/zinc/17/74/94/554177494.db2.gz	PNFZSRRRZNXSMF-WUKNDPDISA-N	-5	1	511.383	1.426	50	10	in-vitro	KDCAML
CN(C)c1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000101291141	554708230	/nfs/dbraw/zinc/70/82/30/554708230.db2.gz	QVWTVBYFUXZKFA-LPHOPBHVSA-N	-3	1	552.569	1.239	50	10		KDCAML
CN(C)c1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000101291151	554708615	/nfs/dbraw/zinc/70/86/15/554708615.db2.gz	QVWTVBYFUXZKFA-APWZRJJASA-N	-3	1	552.569	1.239	50	10		KDCAML
CN(C)c1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(F)cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000102072812	554874087	/nfs/dbraw/zinc/87/40/87/554874087.db2.gz	YDRSNTNDHYQBSL-LPHOPBHVSA-N	-2	1	526.550	1.680	50	10		KDCAML
CN(C)c1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccc(F)cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000102072820	554874057	/nfs/dbraw/zinc/87/40/57/554874057.db2.gz	YDRSNTNDHYQBSL-APWZRJJASA-N	-2	1	526.550	1.680	50	10		KDCAML
CN(C)c1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccccc3F)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000102072845	554874079	/nfs/dbraw/zinc/87/40/79/554874079.db2.gz	GARJSTUAMDSQEV-LPHOPBHVSA-N	-2	1	526.550	1.680	50	10		KDCAML
CN(C)c1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccccc3F)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000102072851	554874030	/nfs/dbraw/zinc/87/40/30/554874030.db2.gz	GARJSTUAMDSQEV-APWZRJJASA-N	-2	1	526.550	1.680	50	10		KDCAML
O=C(Cc1sc(N[C@@H](c2ccc(O)c(O)c2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1cccc(Cl)c1	ZINC000102073197	554874365	/nfs/dbraw/zinc/87/43/65/554874365.db2.gz	FQXQLULXKPYYNQ-YOEHRIQHSA-N	-2	1	531.934	1.539	50	10		KDCAML
O=C(Cc1sc(N[C@H](c2ccc(O)c(O)c2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1cccc(Cl)c1	ZINC000102073206	554874348	/nfs/dbraw/zinc/87/43/48/554874348.db2.gz	FQXQLULXKPYYNQ-WMLDXEAASA-N	-2	1	531.934	1.539	50	10		KDCAML
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc1[O-])C(S(=O)(=O)[O-])=C2	ZINC000169715510	571559278	/nfs/dbraw/zinc/55/92/78/571559278.db2.gz	JUUMGKQZVWHRAS-GHVJWSGMSA-N	-4	1	669.646	1.711	50	10		KDCAML