smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2Cl)CC1	ZINC000017099406	569173321	/nfs/dbraw/zinc/17/33/21/569173321.db2.gz	COGZFMZTFHZJFO-XVNBXDOJSA-N	1	1	435.311	4.305	40	5		IIBBMO
O=C(Nc1ccc(C(=O)OC[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000043965030	563121505	/nfs/dbraw/zinc/12/15/05/563121505.db2.gz	MSSWIMGBMKKALD-UGKGYDQZSA-N	1	1	437.496	4.268	40	5		IIBBMO
COc1ccc2nccc(/C=C3\[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CC[NH+]3CC4)c2c1	ZINC000001719818	568880111	/nfs/dbraw/zinc/88/01/11/568880111.db2.gz	HLNANWMLDWVFBH-PQBKBUHISA-N	1	1	445.475	4.444	40	5		IIBBMO
COc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc12	ZINC000015674825	560231222	/nfs/dbraw/zinc/23/12/22/560231222.db2.gz	ALSDIIRCXKMKKX-NQIIRXRSSA-N	1	1	446.463	4.115	40	5	biogenic,in-vitro	IIBBMO
COc1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc12	ZINC000015674825	560231223	/nfs/dbraw/zinc/23/12/23/560231223.db2.gz	ALSDIIRCXKMKKX-NQIIRXRSSA-N	1	1	446.463	4.115	40	5	biogenic,in-vitro	IIBBMO
O=C(Nc1ccc(C(=O)OC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000026465382	563031992	/nfs/dbraw/zinc/03/19/92/563031992.db2.gz	MSSWIMGBMKKALD-SIKLNZKXSA-N	1	1	437.496	4.268	40	5		IIBBMO
O=C(Nc1ccc(C(=O)OC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000058487415	563143601	/nfs/dbraw/zinc/14/36/01/563143601.db2.gz	MSSWIMGBMKKALD-KNQAVFIVSA-N	1	1	437.496	4.268	40	5		IIBBMO
O=C(Nc1ccc(C(=O)OC[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000001001041	562919977	/nfs/dbraw/zinc/91/99/77/562919977.db2.gz	MSSWIMGBMKKALD-DENIHFKCSA-N	1	1	437.496	4.268	40	5		IIBBMO
COc1ccc2nccc(/C=C3/[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CC[NH+]3CC4)c2c1	ZINC000008628934	569469422	/nfs/dbraw/zinc/46/94/22/569469422.db2.gz	HLNANWMLDWVFBH-BJYRUZDYSA-N	1	1	445.475	4.444	40	5		IIBBMO
COc1ccc2nccc(/C=C3/[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CC[NH+]3CC4)c2c1	ZINC000008628933	569469458	/nfs/dbraw/zinc/46/94/58/569469458.db2.gz	HLNANWMLDWVFBH-JXCKLXDISA-N	1	1	445.475	4.444	40	5		IIBBMO
COc1ccc([N+](=O)[O-])cc1NC(=O)C1CC[NH+](Cc2ccc(Br)cc2)CC1	ZINC000038856365	569469286	/nfs/dbraw/zinc/46/92/86/569469286.db2.gz	WCWAKOAMZJFWPL-UHFFFAOYSA-N	1	1	448.317	4.217	40	5		IIBBMO
COc1ccc2nccc(/C=C3\[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CC[NH+]3CC4)c2c1	ZINC000001719820	568880069	/nfs/dbraw/zinc/88/00/69/568880069.db2.gz	HLNANWMLDWVFBH-AKKXDVJXSA-N	1	1	445.475	4.444	40	5		IIBBMO
CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000016681533	568937346	/nfs/dbraw/zinc/93/73/46/568937346.db2.gz	CNDMWXMIPAMRDD-UHFFFAOYSA-N	1	1	432.908	4.041	40	5		IIBBMO