smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000100918352	560762569	/nfs/dbraw/zinc/76/25/69/560762569.db2.gz	INEDVKVVWCQTTM-ACRUOGEOSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102735661	560822371	/nfs/dbraw/zinc/82/23/71/560822371.db2.gz	NHKZQPFXZRNZHB-OTWHNJEPSA-N	0	3	421.434	3.707	40	5		HHBBHN
O[C@H](COc1c2ccccc2nc2ccccc21)CN1CCN(c2ccccc2)CC1	ZINC000005479469	132306227	/nfs/dbraw/zinc/30/62/27/132306227.db2.gz	PDDBLYJOBGPLMT-NRFANRHFSA-N	0	3	413.521	3.950	40	5		HHBBHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000101127648	560788134	/nfs/dbraw/zinc/78/81/34/560788134.db2.gz	KLSOIPVTUNNHBD-HBMCJLEFSA-N	0	3	415.405	3.646	40	5		HHBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC	ZINC000007274851	569231428	/nfs/dbraw/zinc/23/14/28/569231428.db2.gz	CGJASNJDVSLJJK-UHFFFAOYSA-N	0	3	410.268	3.576	40	5		HHBBHN
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)c1	ZINC000409333525	560710652	/nfs/dbraw/zinc/71/06/52/560710652.db2.gz	SOPJZUONHNKYRZ-UTCJRWHESA-N	0	3	404.722	3.788	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000095346077	568599871	/nfs/dbraw/zinc/59/98/71/568599871.db2.gz	OBTZGXKXSUAATG-HBMCJLEFSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=[N+]([O-])c1cc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)ccc1Cl	ZINC000409345243	560714664	/nfs/dbraw/zinc/71/46/64/560714664.db2.gz	KKBACXNEVUCXQZ-UTCJRWHESA-N	0	3	404.722	3.788	40	5		HHBBHN
CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC	ZINC000016688298	569070517	/nfs/dbraw/zinc/07/05/17/569070517.db2.gz	RQNJIEHRWRWOPU-UHFFFAOYSA-N	0	3	424.295	3.966	40	5		HHBBHN
N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000225238870	569375821	/nfs/dbraw/zinc/37/58/21/569375821.db2.gz	QUHVMOBCUMXERC-UHFFFAOYSA-N	0	3	416.485	3.744	40	5		HHBBHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1	ZINC000005215235	560540184	/nfs/dbraw/zinc/54/01/84/560540184.db2.gz	KLSOIPVTUNNHBD-NJYVYQBISA-N	0	3	415.405	3.646	40	5		HHBBHN
CN1CCC(Oc2ccc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1	ZINC000216925987	568841398	/nfs/dbraw/zinc/84/13/98/568841398.db2.gz	QGSXMNWPUQLKGD-UHFFFAOYSA-N	0	3	403.866	3.651	40	5		HHBBHN
CN1CCC(Oc2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000216929144	568841485	/nfs/dbraw/zinc/84/14/85/568841485.db2.gz	DFWQWRZVBSNZCP-UHFFFAOYSA-N	0	3	415.515	3.940	40	5		HHBBHN
CN1CCC(Oc2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1	ZINC000216930117	568841470	/nfs/dbraw/zinc/84/14/70/568841470.db2.gz	UGRBYJVSWUTHKJ-UHFFFAOYSA-N	0	3	403.866	3.651	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102735664	560822402	/nfs/dbraw/zinc/82/24/02/560822402.db2.gz	NHKZQPFXZRNZHB-QRVBRYPASA-N	0	3	421.434	3.707	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1	ZINC000100711675	559259332	/nfs/dbraw/zinc/25/93/32/559259332.db2.gz	FKTXAJQBICUBOF-HBMCJLEFSA-N	0	3	415.405	3.646	40	5		HHBBHN
CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000016688090	569070537	/nfs/dbraw/zinc/07/05/37/569070537.db2.gz	ODKRBMFAOMDQGR-UHFFFAOYSA-N	0	3	424.295	3.966	40	5		HHBBHN
N=C(Nc1ncccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000225245646	569376183	/nfs/dbraw/zinc/37/61/83/569376183.db2.gz	JYXSJWAQPROARH-UHFFFAOYSA-N	0	3	416.485	3.744	40	5		HHBBHN
CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000004769367	559053255	/nfs/dbraw/zinc/05/32/55/559053255.db2.gz	UZPSMBZFUIFADV-UHFFFAOYSA-N	0	3	400.435	3.737	40	5		HHBBHN
COC(=O)c1cc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)ccc1Cl	ZINC000409345722	560714718	/nfs/dbraw/zinc/71/47/18/560714718.db2.gz	JFGZSHSIVUPLOX-DAXSKMNVSA-N	0	3	417.761	3.666	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000137934506	569052178	/nfs/dbraw/zinc/05/21/78/569052178.db2.gz	NHKZQPFXZRNZHB-FHWLQOOXSA-N	0	3	421.434	3.707	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000013645178	558849777	/nfs/dbraw/zinc/84/97/77/558849777.db2.gz	INEDVKVVWCQTTM-HKBOAZHASA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000100918350	560762556	/nfs/dbraw/zinc/76/25/56/560762556.db2.gz	INEDVKVVWCQTTM-HBMCJLEFSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000004993557	559225179	/nfs/dbraw/zinc/22/51/79/559225179.db2.gz	INEDVKVVWCQTTM-NJYVYQBISA-N	0	3	415.405	3.646	40	5		HHBBHN
O[C@@H](COc1c2ccccc2nc2ccccc21)CN1CCN(c2ccccc2)CC1	ZINC000005593399	132306993	/nfs/dbraw/zinc/30/69/93/132306993.db2.gz	PDDBLYJOBGPLMT-OAQYLSRUSA-N	0	3	413.521	3.950	40	5		HHBBHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1	ZINC000013770224	558867725	/nfs/dbraw/zinc/86/77/25/558867725.db2.gz	KLSOIPVTUNNHBD-HKBOAZHASA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1	ZINC000138429352	569103805	/nfs/dbraw/zinc/10/38/05/569103805.db2.gz	FKTXAJQBICUBOF-ACRUOGEOSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1	ZINC000100711677	559259453	/nfs/dbraw/zinc/25/94/53/559259453.db2.gz	FKTXAJQBICUBOF-NJYVYQBISA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000137864606	569046428	/nfs/dbraw/zinc/04/64/28/569046428.db2.gz	DKUPHKMYSNNQSX-FHWLQOOXSA-N	0	3	421.434	3.707	40	5		HHBBHN
CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008782981	569390403	/nfs/dbraw/zinc/39/04/03/569390403.db2.gz	GUFSHTOIIPHZRF-UHFFFAOYSA-N	0	3	413.474	3.778	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1	ZINC000102724818	560821398	/nfs/dbraw/zinc/82/13/98/560821398.db2.gz	LGWZTUBTNDZURN-NJYVYQBISA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1	ZINC000020154249	568590472	/nfs/dbraw/zinc/59/04/72/568590472.db2.gz	YJADMUJVOVXHOI-UHFFFAOYSA-N	0	3	402.454	3.924	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000095346078	568599956	/nfs/dbraw/zinc/59/99/56/568599956.db2.gz	OBTZGXKXSUAATG-ACRUOGEOSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000013712315	558857975	/nfs/dbraw/zinc/85/79/75/558857975.db2.gz	OBTZGXKXSUAATG-HKBOAZHASA-N	0	3	415.405	3.646	40	5		HHBBHN
CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1	ZINC000004769365	559053261	/nfs/dbraw/zinc/05/32/61/559053261.db2.gz	BAJMDTYUGGYGHD-UHFFFAOYSA-N	0	3	400.435	3.737	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000005054588	559237328	/nfs/dbraw/zinc/23/73/28/559237328.db2.gz	OBTZGXKXSUAATG-NJYVYQBISA-N	0	3	415.405	3.646	40	5		HHBBHN
CN1CCC(Oc2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1	ZINC000216930030	568841402	/nfs/dbraw/zinc/84/14/02/568841402.db2.gz	QEELOWIQIAJSJP-UHFFFAOYSA-N	0	3	403.866	3.651	40	5		HHBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000102724813	560821258	/nfs/dbraw/zinc/82/12/58/560821258.db2.gz	LGWZTUBTNDZURN-HBMCJLEFSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000101127651	560788129	/nfs/dbraw/zinc/78/81/29/560788129.db2.gz	KLSOIPVTUNNHBD-ACRUOGEOSA-N	0	3	415.405	3.646	40	5		HHBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1	ZINC000020154219	568590505	/nfs/dbraw/zinc/59/05/05/568590505.db2.gz	KIDMFOVZGZZECT-UHFFFAOYSA-N	0	3	416.481	3.775	40	5		HHBBHN