smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000002561040	552129817	/nfs/dbraw/zinc/12/98/17/552129817.db2.gz	UKIKXYFACOULFV-OALUTQOASA-N	-1	1	534.354	1.571	10	0		KDAEMM
CC/C(C)=C1\OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2[O-])[C@H](C)OC1=O	ZINC000004774081	560199981	/nfs/dbraw/zinc/19/99/81/560199981.db2.gz	WHIKSLGSXKIHCA-DQMNRXSASA-N	-1	1	540.573	1.178	10	0	in-vitro	KDAEMM
NC(=O)CC[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637232	553105972	/nfs/dbraw/zinc/10/59/72/553105972.db2.gz	FWESCGPXJNVWGW-UODIDJSMSA-N	-1	1	602.648	1.685	10	0		KDAEMM
NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637233	553105993	/nfs/dbraw/zinc/10/59/93/553105993.db2.gz	FWESCGPXJNVWGW-TWJOJJKGSA-N	-1	1	602.648	1.685	10	0		KDAEMM
Cc1c(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)sc([C@H](O)CC(C)C)[n+]1Cc1cnc(C)nc1N	ZINC000030730133	571742100	/nfs/dbraw/zinc/74/21/00/571742100.db2.gz	OZAWOYZVNPQFFO-CQSZACIVSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)sc([C@H](O)CC(C)C)[n+]1Cc1cnc(C)nc1N	ZINC000030730133	571742099	/nfs/dbraw/zinc/74/20/99/571742099.db2.gz	OZAWOYZVNPQFFO-CQSZACIVSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
Cc1c(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)sc([C@@H](O)CC(C)C)[n+]1Cc1cnc(C)nc1N	ZINC000030730137	571742120	/nfs/dbraw/zinc/74/21/20/571742120.db2.gz	OZAWOYZVNPQFFO-AWEZNQCLSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)sc([C@@H](O)CC(C)C)[n+]1Cc1cnc(C)nc1N	ZINC000030730137	571742115	/nfs/dbraw/zinc/74/21/15/571742115.db2.gz	OZAWOYZVNPQFFO-AWEZNQCLSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
CC[C@H](C)[C@@H](O)c1sc(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)c(C)[n+]1Cc1cnc(C)nc1N	ZINC000030730165	571742881	/nfs/dbraw/zinc/74/28/81/571742881.db2.gz	CUBSXOWPMAOFDG-ZUZCIYMTSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
CC[C@H](C)[C@@H](O)c1sc(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)c(C)[n+]1Cc1cnc(C)nc1N	ZINC000030730165	571742876	/nfs/dbraw/zinc/74/28/76/571742876.db2.gz	CUBSXOWPMAOFDG-ZUZCIYMTSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
CC[C@H](C)[C@H](O)c1sc(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)c(C)[n+]1Cc1cnc(C)nc1N	ZINC000030730169	571742901	/nfs/dbraw/zinc/74/29/01/571742901.db2.gz	CUBSXOWPMAOFDG-BONVTDFDSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
CC[C@H](C)[C@H](O)c1sc(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)c(C)[n+]1Cc1cnc(C)nc1N	ZINC000030730169	571742895	/nfs/dbraw/zinc/74/28/95/571742895.db2.gz	CUBSXOWPMAOFDG-BONVTDFDSA-O	-1	1	511.454	1.921	10	0	endogenous,in-man	KDAEMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000049746662	562674522	/nfs/dbraw/zinc/67/45/22/562674522.db2.gz	SDJCVHZDMZOUDX-LJWNLINESA-N	-1	1	572.662	1.793	10	0	in-vivo	KDAEMM
COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(=O)(=O)[O-])cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077293048	553659937	/nfs/dbraw/zinc/65/99/37/553659937.db2.gz	RGMSZZAWXFJQNL-YYDZWWTMSA-N	-1	1	666.566	1.419	10	0	in-vitro	KDAEMM
COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc(OC(=O)C(C)(C)C)cc(=O)c-4c3[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077312536	553663604	/nfs/dbraw/zinc/66/36/04/553663604.db2.gz	IKZCYCKFOMGAHK-LYVDORBWSA-N	-1	1	544.509	1.477	10	0	in-vitro	KDAEMM
COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc(OC(=O)C(C)(C)C)cc([O-])c4c3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077312536	553663602	/nfs/dbraw/zinc/66/36/02/553663602.db2.gz	IKZCYCKFOMGAHK-LYVDORBWSA-N	-1	1	544.509	1.477	10	0	in-vitro	KDAEMM
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000097943366	553768553	/nfs/dbraw/zinc/76/85/53/553768553.db2.gz	HULKIXRFKRCRHD-LWSSLDFYSA-N	-1	1	765.699	1.061	10	0		KDAEMM
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C	ZINC000301319994	572143217	/nfs/dbraw/zinc/14/32/17/572143217.db2.gz	CSNLPHFGWPMUBK-MPCSEPLMSA-N	-1	1	667.870	1.699	10	0		KDAEMM
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320246	572144010	/nfs/dbraw/zinc/14/40/10/572144010.db2.gz	ZMACFNNHVXCOQG-MIRJVGOZSA-N	-1	1	796.716	1.561	10	0		KDAEMM
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320255	572144096	/nfs/dbraw/zinc/14/40/96/572144096.db2.gz	ZMACFNNHVXCOQG-WSEBHVOGSA-N	-1	1	796.716	1.561	10	0		KDAEMM
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000301320260	572144114	/nfs/dbraw/zinc/14/41/14/572144114.db2.gz	ZMACFNNHVXCOQG-ZRIRBKMQSA-N	-1	1	796.716	1.561	10	0		KDAEMM