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-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000002751114	569420270	/nfs/dbraw/zinc/42/02/70/569420270.db2.gz	PRKQJZMYYXYJBS-QFIPXVFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000002751114	569420272	/nfs/dbraw/zinc/42/02/72/569420272.db2.gz	PRKQJZMYYXYJBS-QFIPXVFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000002745891	569420125	/nfs/dbraw/zinc/42/01/25/569420125.db2.gz	FAPWESYGTXHTQV-QFIPXVFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000002745891	569420127	/nfs/dbraw/zinc/42/01/27/569420127.db2.gz	FAPWESYGTXHTQV-QFIPXVFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=c1nc(C=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000009234957	569294663	/nfs/dbraw/zinc/29/46/63/569294663.db2.gz	SCZRPYDMSXQHON-GQCTYLIASA-N	-2	3	434.235	4.028	50	5		IIBAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1ccc(OCC(=O)[O-])cc1	ZINC000085878246	568838678	/nfs/dbraw/zinc/83/86/78/568838678.db2.gz	FAMLLIZNDYSRAP-UHFFFAOYSA-N	-2	3	433.420	4.041	50	5	biogenic	IIBAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[n-]c1=S	ZINC000101495099	557289121	/nfs/dbraw/zinc/28/91/21/557289121.db2.gz	IHNHRHOCKQPARK-INIZCTEOSA-N	-2	3	440.506	4.415	50	5		IIBAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=S	ZINC000101767029	557295878	/nfs/dbraw/zinc/29/58/78/557295878.db2.gz	VMVBAQFGYFKXEB-INIZCTEOSA-N	-2	3	440.506	4.415	50	5		IIBAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=S	ZINC000101767035	557295779	/nfs/dbraw/zinc/29/57/79/557295779.db2.gz	VMVBAQFGYFKXEB-MRXNPFEDSA-N	-2	3	440.506	4.415	50	5		IIBAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1c(C)[n-][nH]c1=O	ZINC000008916474	569292231	/nfs/dbraw/zinc/29/22/31/569292231.db2.gz	MLIUIYQLCHGYAC-UHFFFAOYSA-N	-2	3	429.820	4.163	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000002745865	569420070	/nfs/dbraw/zinc/42/00/70/569420070.db2.gz	RHTFHZQKEPKSCE-JOCHJYFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000002745865	569420072	/nfs/dbraw/zinc/42/00/72/569420072.db2.gz	RHTFHZQKEPKSCE-JOCHJYFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000002745864	569420157	/nfs/dbraw/zinc/42/01/57/569420157.db2.gz	RHTFHZQKEPKSCE-QFIPXVFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000002745864	569420159	/nfs/dbraw/zinc/42/01/59/569420159.db2.gz	RHTFHZQKEPKSCE-QFIPXVFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000002751115	569420306	/nfs/dbraw/zinc/42/03/06/569420306.db2.gz	PRKQJZMYYXYJBS-JOCHJYFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000002751115	569420308	/nfs/dbraw/zinc/42/03/08/569420308.db2.gz	PRKQJZMYYXYJBS-JOCHJYFZSA-N	-2	3	440.415	4.433	50	5		IIBAHL
O=c1nc(C=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000030840525	569449404	/nfs/dbraw/zinc/44/94/04/569449404.db2.gz	SCZRPYDMSXQHON-XQRVVYSFSA-N	-2	3	434.235	4.028	50	5		IIBAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)cc3oc1c2-c1cccc(OCC(=O)[O-])c1	ZINC000096114862	569382993	/nfs/dbraw/zinc/38/29/93/569382993.db2.gz	SPJNZHPBWYHUCQ-UHFFFAOYSA-N	-2	3	433.420	4.041	50	5	biogenic	IIBAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[n-]c1=S	ZINC000101495101	557289201	/nfs/dbraw/zinc/28/92/01/557289201.db2.gz	IHNHRHOCKQPARK-MRXNPFEDSA-N	-2	3	440.506	4.415	50	5		IIBAHL
Cn1ncc2c1nc1c(oc3cc([O-])cc([O-])c31)c2-c1cc2cccc3c2n(c1=O)CCC3	ZINC000524729261	568903980	/nfs/dbraw/zinc/90/39/80/568903980.db2.gz	LOTVEXRWRWYXDO-UHFFFAOYSA-N	-2	3	438.443	4.207	50	5	biogenic	IIBAHL
O=C(Nc1ccccc1[O-])c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100314820	557399642	/nfs/dbraw/zinc/39/96/42/557399642.db2.gz	LIBIMLOLTXOMHH-UHFFFAOYSA-N	-2	3	439.340	4.113	50	5		IIBAHL
COc1ccc2cc(-c3c4cnn(C)c4nc4c3oc3cc([O-])cc([O-])c34)c(=O)[nH]c2c1	ZINC000409415709	556641976	/nfs/dbraw/zinc/64/19/76/556641976.db2.gz	ZKDDLSBSIYVXNU-UHFFFAOYSA-N	-2	3	428.404	4.208	50	5	biogenic	IIBAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1c(C)[n-][nH]c1=O	ZINC000008863537	569291363	/nfs/dbraw/zinc/29/13/63/569291363.db2.gz	QPXCZYGAUZKRBI-UHFFFAOYSA-N	-2	3	429.820	4.163	50	5		IIBAHL
O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000002745892	560188485	/nfs/dbraw/zinc/18/84/85/560188485.db2.gz	FAPWESYGTXHTQV-JOCHJYFZSA-N	-2	3	440.415	4.433	50	5	in-vitro	IIBAHL
O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000002745892	560188487	/nfs/dbraw/zinc/18/84/87/560188487.db2.gz	FAPWESYGTXHTQV-JOCHJYFZSA-N	-2	3	440.415	4.433	50	5	in-vitro	IIBAHL