smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@@H]12)c1csc(N)n1	ZINC000003830424	552418915	/nfs/dbraw/zinc/41/89/15/552418915.db2.gz	XDZKBRJLTGRPSS-YWCZCHDHSA-N	-2	0	584.683	0.999	10	30		KCEERL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cn[nH]n4)CS[C@H]23)cs1	ZINC000003915526	561684773	/nfs/dbraw/zinc/68/47/73/561684773.db2.gz	UEQVTKSAEXANEZ-YCRCPZNHSA-N	-2	0	514.596	0.201	10	30	investigational	KCEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCC[C@@H](C(=O)[O-])C2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004214104	561694264	/nfs/dbraw/zinc/69/42/64/561694264.db2.gz	LYOHRYSQMOWAQT-QUIJPAHRSA-N	-2	0	585.610	0.171	10	30	in-man	KCEERL
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@@H]12)c1csc(N)n1	ZINC000004676386	552471412	/nfs/dbraw/zinc/47/14/12/552471412.db2.gz	XDZKBRJLTGRPSS-BJZGOKMMSA-N	-2	0	584.683	0.999	10	30		KCEERL
CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551764	574412899	/nfs/dbraw/zinc/41/28/99/574412899.db2.gz	OINXHIBNZUUIMR-IXUYQXAASA-N	-4	0	863.670	0.021	10	30	endogenous,in-man	KCEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCC[C@H](C(=O)[O-])C2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000040163352	562073178	/nfs/dbraw/zinc/07/31/78/562073178.db2.gz	LYOHRYSQMOWAQT-GNJZVECUSA-N	-2	0	585.610	0.171	10	30	in-man	KCEERL
Nc1nc(/C(=N\O[C@H](C(=O)[O-])c2ccc(O)c(O)c2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=CCS[C@H]23)cs1	ZINC000059697694	562702116	/nfs/dbraw/zinc/70/21/16/562702116.db2.gz	ILZCDOYRDFDUPN-UITOYEBDSA-N	-2	0	535.516	0.052	10	30	investigational	KCEERL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21	ZINC000068078591	562715701	/nfs/dbraw/zinc/71/57/01/562715701.db2.gz	NVHRBQOZEMFKLD-CUYJMHBOSA-N	-3	0	647.641	0.940	10	30	in-vitro	KCEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000085537124	562753198	/nfs/dbraw/zinc/75/31/98/562753198.db2.gz	ZVVMCQBZCQRRME-YABKDXSZSA-N	-2	0	805.863	0.337	10	30	in-man	KCEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000085537127	562753194	/nfs/dbraw/zinc/75/31/94/562753194.db2.gz	ZVVMCQBZCQRRME-QWZBWJELSA-N	-2	0	805.863	0.337	10	30	in-man	KCEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000085537129	562753204	/nfs/dbraw/zinc/75/32/04/562753204.db2.gz	ZVVMCQBZCQRRME-XXABONLWSA-N	-2	0	805.863	0.337	10	30	in-man	KCEERL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000085537131	562753187	/nfs/dbraw/zinc/75/31/87/562753187.db2.gz	ZVVMCQBZCQRRME-ZJNCMQLFSA-N	-2	0	805.863	0.337	10	30	in-man	KCEERL
CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096014547	574417168	/nfs/dbraw/zinc/41/71/68/574417168.db2.gz	CPSDNAXXKWVYIY-NTLMCJQISA-N	-4	0	891.724	0.801	10	30	endogenous,in-man	KCEERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1	ZINC000096014971	562790338	/nfs/dbraw/zinc/79/03/38/562790338.db2.gz	DMZOKBALNZWDKI-MATMFAIHSA-N	-4	0	913.686	0.084	10	30	in-vitro,metabolite	KCEERL
C=C(C)[C@@H]1NC(=O)[C@H]([NH2+]C)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000223589189	574049117	/nfs/dbraw/zinc/04/91/17/574049117.db2.gz	FAFRRYBYQKPKSY-BFFGXNOCSA-N	-2	0	789.239	0.510	10	30	endogenous,in-man	KCEERL