smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004096041	560193748	/nfs/dbraw/zinc/19/37/48/560193748.db2.gz	CEWPGJBJGGBRQM-YUMQZZPRSA-N	-2	0	407.401	-2.011	10	0	in-vitro	HAAERL
O=P([O-])(OCC(O)CO[P@](=O)([O-])OC[C@H](O)CO)OC[C@H](O)CO	ZINC000004096229	560193967	/nfs/dbraw/zinc/19/39/67/560193967.db2.gz	RCBRFGAYXGRKBS-HTQZYQBOSA-N	-2	0	400.210	-2.679	10	0	in-vitro	HAAERL
NC(=O)CCC(=O)Nc1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1N	ZINC000004096545	560194215	/nfs/dbraw/zinc/19/42/15/560194215.db2.gz	VDSCQGGPSPZSLA-JJNLEZRASA-N	-2	0	409.292	-2.602	10	0	in-vitro	HAAERL
O=C([O-])c1cc(O)c(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	ZINC000004098883	291160366	/nfs/dbraw/zinc/16/03/66/291160366.db2.gz	PCNPDUJUHNLVNS-YANYRWCTSA-N	-2	0	412.325	-2.198	10	0	biogenic,in-vitro	HAAERL
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000008217123	571691791	/nfs/dbraw/zinc/69/17/91/571691791.db2.gz	BKUSIKGSPSFQAC-RRKCRQDMSA-N	-3	0	412.188	-1.006	10	0	endogenous,in-man	HAAERL
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1CO	ZINC000008234366	560207894	/nfs/dbraw/zinc/20/78/94/560207894.db2.gz	RQKDPSTWKKMBPM-XLPZGREQSA-N	-3	0	417.204	-1.808	10	0	in-vitro	HAAERL
Cc1cn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000011422512	569354629	/nfs/dbraw/zinc/35/46/29/569354629.db2.gz	CSNCBOPUCJOHLS-XLPZGREQSA-N	-4	0	402.189	-1.280	10	0	in-vivo	HAAERL
Cc1cn([C@H]2C[C@@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000012503051	560212476	/nfs/dbraw/zinc/21/24/76/560212476.db2.gz	UJLXYODCHAELLY-BWZBUEFSSA-N	-3	0	402.189	-1.280	10	0	in-vitro	HAAERL
Cc1cn([C@H]2C[C@@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000012504215	560212767	/nfs/dbraw/zinc/21/27/67/560212767.db2.gz	CSNCBOPUCJOHLS-BWZBUEFSSA-N	-4	0	402.189	-1.280	10	0	in-vitro	HAAERL
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1Br	ZINC000013518134	560218333	/nfs/dbraw/zinc/21/83/33/560218333.db2.gz	IDPVUMJNEZFMNU-UAKXSSHOSA-N	-2	0	403.078	-1.972	10	0	in-vitro	HAAERL
NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000015721868	568976723	/nfs/dbraw/zinc/97/67/23/568976723.db2.gz	CUHDFVFUTDJGKZ-CIUDSAMLSA-N	-2	0	404.376	-2.637	10	0		HAAERL
O=C([O-])CN(CC(=O)[O-])CC(=O)NCCNC(=O)CN(CC(=O)[O-])CC(=O)[O-]	ZINC000022057474	558986058	/nfs/dbraw/zinc/98/60/58/558986058.db2.gz	CFJIQDDBMKYUBB-UHFFFAOYSA-N	-4	0	406.348	-3.839	10	0	in-vitro	HAAERL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)[O-]	ZINC000022061938	558460869	/nfs/dbraw/zinc/46/08/69/558460869.db2.gz	PFNWAIQNRXJGKZ-UHFFFAOYSA-N	-3	0	414.371	-3.115	10	0	in-vitro	HAAERL
NC(=O)c1ncn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1	ZINC000031394574	558750264	/nfs/dbraw/zinc/75/02/64/558750264.db2.gz	HWSPXPQHONXITJ-AFCXAGJDSA-N	-2	0	404.165	-2.778	10	0	in-vitro	HAAERL
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]	ZINC000072271706	558932789	/nfs/dbraw/zinc/93/27/89/558932789.db2.gz	GKDKOMAJZATYAY-PTQMNWPWSA-N	-6	0	420.093	-3.484	10	0	in-vitro	HAAERL
Nc1ncn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)n1	ZINC000077271877	569391286	/nfs/dbraw/zinc/39/12/86/569391286.db2.gz	RQKDGRDHJHINET-JGWLITMVSA-N	-3	0	404.165	-2.934	10	0	in-vitro	HAAERL
Nc1ncn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1	ZINC000077271879	569391257	/nfs/dbraw/zinc/39/12/57/569391257.db2.gz	RQKDGRDHJHINET-DPYQTVNSSA-N	-3	0	404.165	-2.934	10	0	in-vitro	HAAERL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)C2(F)F)c(=O)n1	ZINC000077293029	569391318	/nfs/dbraw/zinc/39/13/18/569391318.db2.gz	FRQISCZGNNXEMD-PRMYIZFSSA-N	-3	0	423.158	-1.055	10	0	in-vitro	HAAERL
O=C([O-])c1nnn([C@H]2CO[C@H]3[C@@H](n4nnc(C(=O)[O-])c4C(=O)[O-])CO[C@@H]23)c1C(=O)[O-]	ZINC000216281898	568464037	/nfs/dbraw/zinc/46/40/37/568464037.db2.gz	FYIMVIJDHINDPL-ADDJPNFYSA-N	-4	0	424.282	-1.758	10	0		HAAERL
O=C([O-])N1CCN(C(=O)[O-])CCN([C@H](CO)[C@@H](O)CO)CCN(C(=O)[O-])CC1	ZINC000261506745	569414107	/nfs/dbraw/zinc/41/41/07/569414107.db2.gz	APKUUESNVQSQDY-NEPJUHHUSA-N	-2	0	408.408	-2.044	10	0		HAAERL
O=C([O-])N1CCN(C(=O)[O-])CCN([C@@H](CO)[C@H](O)CO)CCN(C(=O)[O-])CC1	ZINC000261506746	569414121	/nfs/dbraw/zinc/41/41/21/569414121.db2.gz	APKUUESNVQSQDY-NWDGAFQWSA-N	-2	0	408.408	-2.044	10	0		HAAERL
O=C([O-])N1CCN(C(=O)[O-])CCN([C@@H](CO)[C@@H](O)CO)CCN(C(=O)[O-])CC1	ZINC000261506747	569414118	/nfs/dbraw/zinc/41/41/18/569414118.db2.gz	APKUUESNVQSQDY-RYUDHWBXSA-N	-2	0	408.408	-2.044	10	0		HAAERL