smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1Cc1ccccc1F	ZINC000096305604	559109086	/nfs/dbraw/zinc/10/90/86/559109086.db2.gz	SFWIZJBJFKFCPY-UHFFFAOYSA-N	1	0	401.439	3.839	40	5		HHBBRO
O[C@H](COc1c2ccccc2nc2ccccc21)C[NH+]1CCN(c2ccccc2)CC1	ZINC000005479469	132306224	/nfs/dbraw/zinc/30/62/24/132306224.db2.gz	PDDBLYJOBGPLMT-NRFANRHFSA-N	1	0	413.521	3.950	40	5		HHBBRO
CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	ZINC000006629880	569074879	/nfs/dbraw/zinc/07/48/79/569074879.db2.gz	JECMVCKCBZRPNY-UHFFFAOYSA-N	1	0	416.503	3.572	40	5		HHBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC	ZINC000007274851	569231427	/nfs/dbraw/zinc/23/14/27/569231427.db2.gz	CGJASNJDVSLJJK-UHFFFAOYSA-N	1	0	410.268	3.576	40	5		HHBBRO
C[N+](C)(Cc1ccccc1)C[C@@H](O)COc1c(F)cc(Br)cc1F	ZINC000041690066	525358290	/nfs/dbraw/zinc/35/82/90/525358290.db2.gz	WACHYYLCXKLDSI-OAHLLOKOSA-N	1	0	401.271	3.744	40	5		HHBBRO
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OC	ZINC000016688298	569070516	/nfs/dbraw/zinc/07/05/16/569070516.db2.gz	RQNJIEHRWRWOPU-UHFFFAOYSA-N	1	0	424.295	3.966	40	5		HHBBRO
[NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000225238870	569375815	/nfs/dbraw/zinc/37/58/15/569375815.db2.gz	QUHVMOBCUMXERC-UHFFFAOYSA-N	1	0	416.485	3.744	40	5		HHBBRO
C[N+]12CCCC[C@H]1[C@@H](COC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)CCC2	ZINC000004028686	560597262	/nfs/dbraw/zinc/59/72/62/560597262.db2.gz	IDLJIYQNWQWRCQ-QFDPPKTOSA-N	1	0	415.554	3.740	40	5		HHBBRO
C[NH+]1CCC(Oc2ccc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1	ZINC000216925987	568841396	/nfs/dbraw/zinc/84/13/96/568841396.db2.gz	QGSXMNWPUQLKGD-UHFFFAOYSA-N	1	0	403.866	3.651	40	5		HHBBRO
C[NH+]1CCC(Oc2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000216929144	568841483	/nfs/dbraw/zinc/84/14/83/568841483.db2.gz	DFWQWRZVBSNZCP-UHFFFAOYSA-N	1	0	415.515	3.940	40	5		HHBBRO
C[NH+]1CCC(Oc2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1	ZINC000216930117	568841467	/nfs/dbraw/zinc/84/14/67/568841467.db2.gz	UGRBYJVSWUTHKJ-UHFFFAOYSA-N	1	0	403.866	3.651	40	5		HHBBRO
CCOc1ccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2NCC[NH+](CC)CC)cc1	ZINC000005011083	559227980	/nfs/dbraw/zinc/22/79/80/559227980.db2.gz	PDYFRWAJCHWJTK-UHFFFAOYSA-N	1	0	414.506	3.928	40	5		HHBBRO
Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1Cc1ccc(F)cc1	ZINC000096305602	568723133	/nfs/dbraw/zinc/72/31/33/568723133.db2.gz	SGYUMULKUUUANL-UHFFFAOYSA-N	1	0	401.439	3.839	40	5		HHBBRO
COc1ccc(CC(=O)OC[C@H]2CCC[N+]3(C)CCCC[C@@H]23)cc1Br	ZINC000004028449	560597313	/nfs/dbraw/zinc/59/73/13/560597313.db2.gz	CROUFIXEGPEITQ-CKYAKLRSSA-N	1	0	411.360	3.953	40	5		HHBBRO
C[N+](C)(Cc1ccccc1)C[C@H](O)COc1c(F)cc(Br)cc1F	ZINC000041690063	525357076	/nfs/dbraw/zinc/35/70/76/525357076.db2.gz	WACHYYLCXKLDSI-HNNXBMFYSA-N	1	0	401.271	3.744	40	5		HHBBRO
CCCN1c2ccccc2C(=O)N(CCC[N+](C)(C)C)c2cc(OC)ccc2C1=O	ZINC000005468494	557655604	/nfs/dbraw/zinc/65/56/04/557655604.db2.gz	ATSJPCHPOMAZDT-UHFFFAOYSA-N	1	0	410.538	3.809	40	5		HHBBRO
[NH3+][C@@H](CSCc1ccccc1)C(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1	ZINC000004521201	557563063	/nfs/dbraw/zinc/56/30/63/557563063.db2.gz	LCIHHQRYUNDZKY-IBGZPJMESA-N	1	0	403.507	3.881	40	5		HHBBRO
C[N+]12CCCC[C@H]1[C@@H](COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CCC2	ZINC000004028685	560597321	/nfs/dbraw/zinc/59/73/21/560597321.db2.gz	IDLJIYQNWQWRCQ-NWSVULJOSA-N	1	0	415.554	3.740	40	5		HHBBRO
COc1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1	ZINC000226071361	559272917	/nfs/dbraw/zinc/27/29/17/559272917.db2.gz	XWNWHLSEICZKNU-IBGZPJMESA-N	1	0	417.526	3.917	40	5		HHBBRO
CCOc1c(Br)cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000016688090	569070536	/nfs/dbraw/zinc/07/05/36/569070536.db2.gz	ODKRBMFAOMDQGR-UHFFFAOYSA-N	1	0	424.295	3.966	40	5		HHBBRO
C[NH+]1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1	ZINC000017087312	569273129	/nfs/dbraw/zinc/27/31/29/569273129.db2.gz	DKQIWXGNOMDLGD-UHFFFAOYSA-N	1	0	406.442	3.859	40	5		HHBBRO
CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000004769367	559053254	/nfs/dbraw/zinc/05/32/54/559053254.db2.gz	UZPSMBZFUIFADV-UHFFFAOYSA-N	1	0	400.435	3.737	40	5		HHBBRO
O[C@@H](COc1c2ccccc2nc2ccccc21)C[NH+]1CCN(c2ccccc2)CC1	ZINC000005593399	132306990	/nfs/dbraw/zinc/30/69/90/132306990.db2.gz	PDDBLYJOBGPLMT-OAQYLSRUSA-N	1	0	413.521	3.950	40	5		HHBBRO
COc1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1	ZINC000226071373	559272921	/nfs/dbraw/zinc/27/29/21/559272921.db2.gz	XWNWHLSEICZKNU-LJQANCHMSA-N	1	0	417.526	3.917	40	5		HHBBRO
CC[NH+](CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000008782981	569390402	/nfs/dbraw/zinc/39/04/02/569390402.db2.gz	GUFSHTOIIPHZRF-UHFFFAOYSA-N	1	0	413.474	3.778	40	5		HHBBRO
O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1	ZINC000020154249	568590470	/nfs/dbraw/zinc/59/04/70/568590470.db2.gz	YJADMUJVOVXHOI-UHFFFAOYSA-N	1	0	402.454	3.924	40	5		HHBBRO
C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1	ZINC000006287875	569037354	/nfs/dbraw/zinc/03/73/54/569037354.db2.gz	GUBASWSDVPIXNU-YCRREMRBSA-N	1	0	400.866	3.652	40	5		HHBBRO
CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1	ZINC000004769365	559053260	/nfs/dbraw/zinc/05/32/60/559053260.db2.gz	BAJMDTYUGGYGHD-UHFFFAOYSA-N	1	0	400.435	3.737	40	5		HHBBRO
C[NH+]1CCC(Oc2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1	ZINC000216930030	568841400	/nfs/dbraw/zinc/84/14/00/568841400.db2.gz	QEELOWIQIAJSJP-UHFFFAOYSA-N	1	0	403.866	3.651	40	5		HHBBRO
O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1	ZINC000020154219	568590504	/nfs/dbraw/zinc/59/05/04/568590504.db2.gz	KIDMFOVZGZZECT-UHFFFAOYSA-N	1	0	416.481	3.775	40	5		HHBBRO