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[C@H](CC(=O)[O-])NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)on1	ZINC000013491986	562990683	/nfs/dbraw/zinc/99/06/83/562990683.db2.gz	JETOFKFBJLQWCA-QMMMGPOBSA-N	-2	0	441.374	-0.671	1	30		IBEFRL
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)o1	ZINC000013491991	562990668	/nfs/dbraw/zinc/99/06/68/562990668.db2.gz	LKRGLBXFALOHLE-VIFPVBQESA-N	-2	0	440.386	-0.066	1	30		IBEFRL
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000013642577	562998501	/nfs/dbraw/zinc/99/85/01/562998501.db2.gz	HKPVWKWRGSVCLX-RVXWVPLUSA-N	-2	0	427.354	-0.321	1	30		IBEFRL
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013642580	562998579	/nfs/dbraw/zinc/99/85/79/562998579.db2.gz	IFWPKQUPHSOILY-XKLVTHTNSA-N	-2	0	447.344	-0.463	1	30		IBEFRL
O=C([O-])CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000015261596	563017787	/nfs/dbraw/zinc/01/77/87/563017787.db2.gz	DOVWPKZUJKQEEA-CHWSQXEVSA-N	-2	0	441.462	-0.238	1	30		IBEFRL
O=C([O-])CNC(=O)[C@H](CS)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000015261598	563017766	/nfs/dbraw/zinc/01/77/66/563017766.db2.gz	DOVWPKZUJKQEEA-OLZOCXBDSA-N	-2	0	441.462	-0.238	1	30		IBEFRL
O=C([O-])CNC(=O)[C@@H](CS)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000015261600	563017734	/nfs/dbraw/zinc/01/77/34/563017734.db2.gz	DOVWPKZUJKQEEA-QWHCGFSZSA-N	-2	0	441.462	-0.238	1	30		IBEFRL
O=C([O-])CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000015261602	563017803	/nfs/dbraw/zinc/01/78/03/563017803.db2.gz	DOVWPKZUJKQEEA-STQMWFEESA-N	-2	0	441.462	-0.238	1	30		IBEFRL
CO[P@](=O)([O-])N1C[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)[O-])c2csc(N)n2)C1=O	ZINC000026503536	563032895	/nfs/dbraw/zinc/03/28/95/563032895.db2.gz	RBQIZABCVRJVPS-FGVLPGQVSA-N	-2	0	435.355	-0.617	1	30		IBEFRL
CC(C)(O/N=C(/C(=O)N[C@H]1CN(O[P@](C)(=O)[O-])C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000026503543	563032893	/nfs/dbraw/zinc/03/28/93/563032893.db2.gz	FJLWBHPKTYALJV-FGVLPGQVSA-N	-2	0	435.355	-0.617	1	30		IBEFRL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027727588	563045952	/nfs/dbraw/zinc/04/59/52/563045952.db2.gz	XMPUSTPALQDJTB-HBWVYFAYSA-N	-2	0	441.447	-0.795	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@@H]3C[C@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000036238146	581093165	/nfs/dbraw/zinc/09/31/65/581093165.db2.gz	POWXBBNMDWEACG-IHRRRGAJSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000036238148	581093030	/nfs/dbraw/zinc/09/30/30/581093030.db2.gz	POWXBBNMDWEACG-MELADBBJSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@@H]3C[C@@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000036238150	581093021	/nfs/dbraw/zinc/09/30/21/581093021.db2.gz	POWXBBNMDWEACG-RDBSUJKOSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@H]3C[C@@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000036238152	581093003	/nfs/dbraw/zinc/09/30/03/581093003.db2.gz	POWXBBNMDWEACG-HZSPNIEDSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049014197	563135246	/nfs/dbraw/zinc/13/52/46/563135246.db2.gz	HKPVWKWRGSVCLX-PBWSWVRCSA-N	-2	0	427.354	-0.321	1	30		IBEFRL
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049031139	563135746	/nfs/dbraw/zinc/13/57/46/563135746.db2.gz	IFWPKQUPHSOILY-FSUOKIBISA-N	-2	0	447.344	-0.463	1	30		IBEFRL
C[C@H]1[C@H](NC(=O)/C(=N/CC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000066124213	563159372	/nfs/dbraw/zinc/15/93/72/563159372.db2.gz	AOGDALJRORZAMQ-UMSXBWSCSA-N	-2	0	433.468	-0.857	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000169321100	581093099	/nfs/dbraw/zinc/09/30/99/581093099.db2.gz	POWXBBNMDWEACG-BFHYXJOUSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000169713076	581093047	/nfs/dbraw/zinc/09/30/47/581093047.db2.gz	POWXBBNMDWEACG-MCIONIFRSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000169713077	581093199	/nfs/dbraw/zinc/09/31/99/581093199.db2.gz	POWXBBNMDWEACG-MGPQQGTHSA-N	-2	0	442.317	-0.834	1	30		IBEFRL
CC1=C(C)C(=O)C(c2cn([C@@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)=CC1=O	ZINC000169713078	581092995	/nfs/dbraw/zinc/09/29/95/581092995.db2.gz	POWXBBNMDWEACG-MJBXVCDLSA-N	-2	0	442.317	-0.834	1	30		IBEFRL