smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O	ZINC000003941200	562930375	/nfs/dbraw/zinc/93/03/75/562930375.db2.gz	YNTFTTQGRLUAOE-MPSDLUJOSA-N	-1	0	488.474	0.471	1	10		JCCFRM
CC(=O)CCc1ccc(O[C@@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503359	571711190	/nfs/dbraw/zinc/71/11/90/571711190.db2.gz	BJYRNIFAMMOVGW-VFJHFFKOSA-N	-1	0	478.450	0.368	1	10	endogenous,in-man	JCCFRM
CC(=O)CCc1ccc(O[C@H]2O[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503362	571711108	/nfs/dbraw/zinc/71/11/08/571711108.db2.gz	BJYRNIFAMMOVGW-JUZDVGHISA-N	-1	0	478.450	0.368	1	10	endogenous,in-man	JCCFRM
CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503365	571711181	/nfs/dbraw/zinc/71/11/81/571711181.db2.gz	BJYRNIFAMMOVGW-JJYSZZJESA-N	-1	0	478.450	0.368	1	10	endogenous,in-man	JCCFRM
CC(=O)CCc1ccc(O[C@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014503368	571711118	/nfs/dbraw/zinc/71/11/18/571711118.db2.gz	BJYRNIFAMMOVGW-WKALQJFBSA-N	-1	0	478.450	0.368	1	10	endogenous,in-man	JCCFRM
Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1	ZINC000014969693	563009581	/nfs/dbraw/zinc/00/95/81/563009581.db2.gz	QKMRLEQVMNWNFD-OALUTQOASA-N	-1	0	489.554	0.491	1	10		JCCFRM
C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S1(=O)=O	ZINC000026163003	563022879	/nfs/dbraw/zinc/02/28/79/563022879.db2.gz	YNTFTTQGRLUAOE-RYCVJWJLSA-N	-1	0	488.474	0.471	1	10		JCCFRM
COC(=O)[C@@H](N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])C(C)C	ZINC000026379642	563026496	/nfs/dbraw/zinc/02/64/96/563026496.db2.gz	DUACTXDTZCRIFM-LPWJVIDDSA-N	-1	0	460.384	0.716	1	10		JCCFRM
COC(=O)[C@@H](N[P@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])C(C)C	ZINC000026379648	563026478	/nfs/dbraw/zinc/02/64/78/563026478.db2.gz	DUACTXDTZCRIFM-NDBYEHHHSA-N	-1	0	460.384	0.716	1	10		JCCFRM
CNC(=O)[C@H](CC(C)C)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026380845	563026652	/nfs/dbraw/zinc/02/66/52/563026652.db2.gz	KEOWGUNLAVKULJ-XJFOESAGSA-N	-1	0	473.427	0.679	1	10		JCCFRM
CNC(=O)[C@H](CC(C)C)N[P@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026380851	563026627	/nfs/dbraw/zinc/02/66/27/563026627.db2.gz	KEOWGUNLAVKULJ-RQJABVFESA-N	-1	0	473.427	0.679	1	10		JCCFRM
CNC(=O)[C@@H](N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])C(C)C	ZINC000026380857	563026656	/nfs/dbraw/zinc/02/66/56/563026656.db2.gz	COAMIBZKXXQKQM-LPWJVIDDSA-N	-1	0	459.400	0.289	1	10		JCCFRM
CNC(=O)[C@@H](N[P@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])C(C)C	ZINC000026380863	563026780	/nfs/dbraw/zinc/02/67/80/563026780.db2.gz	COAMIBZKXXQKQM-NDBYEHHHSA-N	-1	0	459.400	0.289	1	10		JCCFRM
COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(C)C	ZINC000026399168	563027452	/nfs/dbraw/zinc/02/74/52/563027452.db2.gz	DUACTXDTZCRIFM-LOWDOPEQSA-N	-1	0	460.384	0.716	1	10		JCCFRM
O=C([O-])C1=C(COC(=O)Cc2ccc(O)c(O)c2)CS(=O)(=O)[C@H]2/C(=C\c3ccccn3)C(=O)N12	ZINC000027988457	563053903	/nfs/dbraw/zinc/05/39/03/563053903.db2.gz	KYYKKYMWINILDR-VYARXKNBSA-N	-1	0	486.458	0.598	1	10		JCCFRM
O=C([O-])C1=C(COC(=O)Cc2ccc(O)c(O)c2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12	ZINC000027988463	563053936	/nfs/dbraw/zinc/05/39/36/563053936.db2.gz	KYYKKYMWINILDR-WHIQYKQFSA-N	-1	0	486.458	0.598	1	10		JCCFRM
O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	ZINC000033830187	565108510	/nfs/dbraw/zinc/10/85/10/565108510.db2.gz	FISMJUPMCGKNNX-PCGJYRBUSA-N	-1	0	462.407	0.024	1	10	biogenic,in-vitro	JCCFRM
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2cc3c(=O)oc4c(O)c([O-])cc5c(=O)oc(c2O)c3c54)[C@H](O)[C@@H]1O	ZINC000040915745	563155567	/nfs/dbraw/zinc/15/55/67/563155567.db2.gz	VOPUKLDLFBJYLS-SNJKDYRCSA-N	-1	0	490.373	0.384	1	10	biogenic,in-vitro	JCCFRM
NC(=[NH2+])NCCC[C@H](NC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(N)cc1)C(=O)[O-]	ZINC000049035563	563198770	/nfs/dbraw/zinc/19/87/70/563198770.db2.gz	QNYMPNWKUIWUKD-LBPRGKRZSA-N	-1	0	454.534	0.577	1	10		JCCFRM
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	ZINC000059737485	560082306	/nfs/dbraw/zinc/08/23/06/560082306.db2.gz	COHYXLXOTCUVTQ-SXFAUFNYSA-N	-1	0	476.390	0.151	1	10	biogenic,in-vitro	JCCFRM
COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	ZINC000085644942	291437327	/nfs/dbraw/zinc/43/73/27/291437327.db2.gz	UDDKPQBVOBXALG-IMIGJDJTSA-N	-1	0	476.390	0.151	1	10	biogenic,in-vitro	JCCFRM
CCOC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@H](O)[C@H]1O	ZINC000095911380	565179289	/nfs/dbraw/zinc/17/92/89/565179289.db2.gz	YQDSASXRSMGNOM-HBGRMEIASA-N	-1	0	492.433	0.259	1	10	biogenic,in-vitro	JCCFRM
COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43	ZINC000095913628	560056503	/nfs/dbraw/zinc/05/65/03/560056503.db2.gz	LPXGCZRQLILWOH-UKZWKHHHSA-N	-1	0	462.363	0.117	1	10	biogenic,in-vitro	JCCFRM