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(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1	ZINC000019636136	569324171	/nfs/dbraw/zinc/32/41/71/569324171.db2.gz	BIUCTEMDJOIAES-NTEUORMPSA-N	0	3	442.519	4.569	40	5		IJBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1	ZINC000016214654	568872974	/nfs/dbraw/zinc/87/29/74/568872974.db2.gz	OBXACMNPBXHDJB-UHFFFAOYSA-N	0	3	425.460	4.523	40	5		IJBBHN
CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccs1	ZINC000022076349	569402379	/nfs/dbraw/zinc/40/23/79/569402379.db2.gz	LKGCBDCWDYBBNK-UHFFFAOYSA-N	0	3	427.526	4.836	40	5		IJBBHN
COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccccc2)cc1	ZINC000009524250	569297184	/nfs/dbraw/zinc/29/71/84/569297184.db2.gz	PGMOKPXIUVCHPT-JBXUNAHCSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc([C@H]2C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccccc2)cc1	ZINC000102188484	557314312	/nfs/dbraw/zinc/31/43/12/557314312.db2.gz	PGMOKPXIUVCHPT-ROHNOIKCSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccccc2)cc1	ZINC000009524253	569297193	/nfs/dbraw/zinc/29/71/93/569297193.db2.gz	PGMOKPXIUVCHPT-NDBXHCKUSA-N	0	3	426.472	4.591	40	5		IJBBHN
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(CN1CCCCC1)C2=O	ZINC000016284110	568875325	/nfs/dbraw/zinc/87/53/25/568875325.db2.gz	OGMNVPGKWIAGQD-HSZRJFAPSA-N	0	3	428.916	4.847	40	5		IJBBHN
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N32)cc1	ZINC000012062442	569303721	/nfs/dbraw/zinc/30/37/21/569303721.db2.gz	RSBJEZXJRKBQLG-QORCZRPOSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(F)cc1	ZINC000016228220	568873857	/nfs/dbraw/zinc/87/38/57/568873857.db2.gz	NLMATXCYEJVRFA-UHFFFAOYSA-N	0	3	425.460	4.523	40	5		IJBBHN
O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1	ZINC000225536876	569403692	/nfs/dbraw/zinc/40/36/92/569403692.db2.gz	IXDSOJXXTBQMFV-UHFFFAOYSA-N	0	3	437.540	4.910	40	5		IJBBHN
COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1	ZINC000009319562	569295394	/nfs/dbraw/zinc/29/53/94/569295394.db2.gz	RSBJEZXJRKBQLG-ZGFBMJKBSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccccc2)cc1	ZINC000009524255	569297165	/nfs/dbraw/zinc/29/71/65/569297165.db2.gz	PGMOKPXIUVCHPT-QORCZRPOSA-N	0	3	426.472	4.591	40	5		IJBBHN
O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000225506463	569304924	/nfs/dbraw/zinc/30/49/24/569304924.db2.gz	WZGAGEHPUKSOGH-UHFFFAOYSA-N	0	3	437.540	4.910	40	5		IJBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1F	ZINC000016228291	568873871	/nfs/dbraw/zinc/87/38/71/568873871.db2.gz	HZTQYBJERTUVAB-UHFFFAOYSA-N	0	3	425.460	4.523	40	5		IJBBHN
CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC	ZINC000016688380	568938141	/nfs/dbraw/zinc/93/81/41/568938141.db2.gz	CYRUAXPTFQXJKU-UHFFFAOYSA-N	0	3	428.316	4.901	40	5		IJBBHN
CCOc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000016692352	568938182	/nfs/dbraw/zinc/93/81/82/568938182.db2.gz	FRWPYLDBZHNHFP-UHFFFAOYSA-N	0	3	428.714	4.611	40	5		IJBBHN
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(CN1CCCCC1)C2=O	ZINC000016284112	568875284	/nfs/dbraw/zinc/87/52/84/568875284.db2.gz	OGMNVPGKWIAGQD-QHCPKHFHSA-N	0	3	428.916	4.847	40	5		IJBBHN
CCOC(=O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000022076222	556842816	/nfs/dbraw/zinc/84/28/16/556842816.db2.gz	ALMUEAVJOKLJSV-UHFFFAOYSA-N	0	3	443.887	4.887	40	5		IJBBHN
COc1ccc([C@@H]2C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccccc2)cc1	ZINC000102188478	557314268	/nfs/dbraw/zinc/31/42/68/557314268.db2.gz	PGMOKPXIUVCHPT-NGSHPTGOSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1	ZINC000009319563	569295458	/nfs/dbraw/zinc/29/54/58/569295458.db2.gz	RSBJEZXJRKBQLG-RCTAOEEJSA-N	0	3	426.472	4.591	40	5		IJBBHN
CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCc1ccccc1Cl	ZINC000409331000	557065293	/nfs/dbraw/zinc/06/52/93/557065293.db2.gz	NXFXMEUFQHAIJG-NTMALXAHSA-N	0	3	443.843	4.598	40	5		IJBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1F	ZINC000016214948	568872992	/nfs/dbraw/zinc/87/29/92/568872992.db2.gz	WPBJOEMRJGASNH-UHFFFAOYSA-N	0	3	425.460	4.523	40	5		IJBBHN
COc1ccc([C@@H]2C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1	ZINC000169306031	568931541	/nfs/dbraw/zinc/93/15/41/568931541.db2.gz	PGMOKPXIUVCHPT-ZKGSSEMHSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N32)cc1	ZINC000009319565	569295465	/nfs/dbraw/zinc/29/54/65/569295465.db2.gz	RSBJEZXJRKBQLG-ZFFYZDHPSA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N23)cc1	ZINC000012062443	569303732	/nfs/dbraw/zinc/30/37/32/569303732.db2.gz	RSBJEZXJRKBQLG-OJJQZRKESA-N	0	3	426.472	4.591	40	5		IJBBHN
CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCc1ccc(Cl)cc1	ZINC000409330687	557064954	/nfs/dbraw/zinc/06/49/54/557064954.db2.gz	LZWMTEVHYBIODA-POHAHGRESA-N	0	3	443.843	4.598	40	5		IJBBHN
COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccccc2)cc1	ZINC000009524248	569297161	/nfs/dbraw/zinc/29/71/61/569297161.db2.gz	PGMOKPXIUVCHPT-LIONHTAISA-N	0	3	426.472	4.591	40	5		IJBBHN
COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N23)cc1	ZINC000012062445	523780238	/nfs/dbraw/zinc/78/02/38/523780238.db2.gz	RSBJEZXJRKBQLG-FQUZAXHOSA-N	0	3	426.472	4.591	40	5		IJBBHN