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([O-])c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1CCO	ZINC000100850296	349659824	/nfs/dbraw/zinc/65/98/24/349659824.db2.gz	YQPYKIHQJPQWQD-SECBINFHSA-N	-2	0	293.235	0.381	40	10		CCCBRL
Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)cc1	ZINC000100758230	349659255	/nfs/dbraw/zinc/65/92/55/349659255.db2.gz	VMAWAEIUZDZIHF-JTQLQIEISA-N	-2	0	262.265	0.781	40	10		CCCBRL
O=C([O-])CCCN1C(=O)[C@@H](CC(=O)[O-])SC1=S	ZINC000032594644	348135283	/nfs/dbraw/zinc/13/52/83/348135283.db2.gz	JCCPJEPVJSRBSG-RXMQYKEDSA-N	-2	0	277.323	0.555	40	10		CCCBRL
O=C([O-])CCSN=Nc1nc2nc[nH]c(=O)c2[n-]1	ZINC000001678767	347960086	/nfs/dbraw/zinc/96/00/86/347960086.db2.gz	SNBFIIAFNLYJFB-BUHFOSPRSA-N	-2	0	268.258	0.853	40	10		CCCBRL
O=C([O-])C(=O)Cc1cccc(CC(=S)C(=O)[O-])c1	ZINC000003845185	347986518	/nfs/dbraw/zinc/98/65/18/347986518.db2.gz	ACTNGZRSRCZJAY-UHFFFAOYSA-N	-2	0	266.274	0.880	40	10		CCCBRL
CN1C(=O)[N-]C(=O)C(=CNc2ccccc2C(=O)[O-])C1=O	ZINC000016188915	348044062	/nfs/dbraw/zinc/04/40/62/348044062.db2.gz	DSSZZBWYQSMKQQ-VURMDHGXSA-N	-2	0	289.247	0.389	40	10		CCCBRL
CCOC(=O)C(N=Nc1nc[nH]n1)=N[N-]c1nnn[n-]1	ZINC000104195785	185925085	/nfs/dbraw/zinc/92/50/85/185925085.db2.gz	WVYUJKKXZRPQRH-YXSHYPGLSA-N	-2	0	279.224	0.075	40	10		CCCBRL
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)[N-]C(=O)C(F)(F)F	ZINC000001563483	347956252	/nfs/dbraw/zinc/95/62/52/347956252.db2.gz	OKZBEJACBVMFCS-ZCFIWIBFSA-N	-2	0	293.197	0.772	40	10		CCCBRL
CN1C(=O)[N-]C(=O)C(=CNc2cccc(C(=O)[O-])c2)C1=O	ZINC000016188892	289850743	/nfs/dbraw/zinc/85/07/43/289850743.db2.gz	BBJVXZMHLQEDQT-RMKNXTFCSA-N	-2	0	289.247	0.389	40	10		CCCBRL
CN1C(=O)[N-]C(=O)C(=CNc2ccccc2C(=O)[O-])C1=O	ZINC000209876824	351928263	/nfs/dbraw/zinc/92/82/63/351928263.db2.gz	DSSZZBWYQSMKQQ-SOFGYWHQSA-N	-2	0	289.247	0.389	40	10		CCCBRL
CCOC(=O)C(N=Nc1nc[nH]n1)=N[N-]c1nnn[n-]1	ZINC000104195799	349710812	/nfs/dbraw/zinc/71/08/12/349710812.db2.gz	WVYUJKKXZRPQRH-DCHDARDUSA-N	-2	0	279.224	0.075	40	10		CCCBRL
O=C([O-])[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21	ZINC000003782944	304098286	/nfs/dbraw/zinc/09/82/86/304098286.db2.gz	JFJWMFPFMLRLMI-GSVOUGTGSA-N	-2	0	292.199	0.664	40	10	biogenic,in-vitro	CCCBRL
O=C([O-])c1cc2cc([O-])c(O)c(O)c2c(=O)c(O)c1	ZINC000001702059	304229158	/nfs/dbraw/zinc/22/91/58/304229158.db2.gz	PJSKCCANFAFYHW-UHFFFAOYSA-N	-2	0	264.189	0.721	40	10	in-vitro	CCCBRL
O=c1[n-]c(C=Cc2ccc(O)c(O)c2)nc([O-])c1[N+](=O)[O-]	ZINC000015009254	348037520	/nfs/dbraw/zinc/03/75/20/348037520.db2.gz	MLSWHGPRFDEWHW-DUXPYHPUSA-N	-2	0	291.219	0.965	40	10		CCCBRL
CCOC(=O)C(N=Nc1nc[nH]n1)=N[N-]c1nnn[n-]1	ZINC000104195790	349710704	/nfs/dbraw/zinc/71/07/04/349710704.db2.gz	WVYUJKKXZRPQRH-JJFQHYHUSA-N	-2	0	279.224	0.075	40	10		CCCBRL
CCOC(=O)C(N=Nc1nc[nH]n1)=N[N-]c1nnn[n-]1	ZINC000104195794	349711368	/nfs/dbraw/zinc/71/13/68/349711368.db2.gz	WVYUJKKXZRPQRH-PEOGWYLDSA-N	-2	0	279.224	0.075	40	10		CCCBRL
CN1C(=O)[N-]C(=O)C(=CNc2ccc(C(=O)[O-])cc2)C1=O	ZINC000016188890	170689877	/nfs/dbraw/zinc/68/98/77/170689877.db2.gz	RDSVZZOYKPDVFA-RMKNXTFCSA-N	-2	0	289.247	0.389	40	10		CCCBRL
O=C([O-])[C@H](Cc1ccc(O)c(O)c1)[N-]C(=O)C(F)(F)F	ZINC000002028519	347965026	/nfs/dbraw/zinc/96/50/26/347965026.db2.gz	OKZBEJACBVMFCS-LURJTMIESA-N	-2	0	293.197	0.772	40	10		CCCBRL
Cc1ccc(-n2[n-]c(C(=O)[O-])c(CCO)c2=O)cc1	ZINC000100758228	185724760	/nfs/dbraw/zinc/72/47/60/185724760.db2.gz	VMAWAEIUZDZIHF-SNVBAGLBSA-N	-2	0	262.265	0.781	40	10		CCCBRL
Nc1nc2nc(N=NSCCC(=O)[O-])nc-2c(O)[n-]1	ZINC000001682620	347960008	/nfs/dbraw/zinc/96/00/08/347960008.db2.gz	RPISGTSEXDPEOM-CCEZHUSRSA-N	-2	0	283.273	0.435	40	10		CCCBRL
O=c1ccc(=O)n(Cc2cc([N+](=O)[O-])ccc2[O-])[n-]1	ZINC000255190669	352542160	/nfs/dbraw/zinc/54/21/60/352542160.db2.gz	YRSOLMIMPANSCT-UHFFFAOYSA-N	-2	0	263.209	0.199	40	10		CCCBRL
O=C([O-])c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1CCO	ZINC000100850298	349659974	/nfs/dbraw/zinc/65/99/74/349659974.db2.gz	YQPYKIHQJPQWQD-VIFPVBQESA-N	-2	0	293.235	0.381	40	10		CCCBRL
Nc1nc2nc(N=NSCCC(=O)[O-])nc-2c(O)[n-]1	ZINC000104373437	349715556	/nfs/dbraw/zinc/71/55/56/349715556.db2.gz	RPISGTSEXDPEOM-PFONDFGASA-N	-2	0	283.273	0.847	40	10		CCCBRL
O=C([O-])CCCN1C(=O)[C@H](CC(=O)[O-])SC1=S	ZINC000032594645	348135003	/nfs/dbraw/zinc/13/50/03/348135003.db2.gz	JCCPJEPVJSRBSG-YFKPBYRVSA-N	-2	0	277.323	0.555	40	10		CCCBRL