smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225564271	570005991	/nfs/dbraw/zinc/00/59/91/570005991.db2.gz	GAYCKQYOTRZJIK-OAQYLSRUSA-N	1	1	481.593	4.783	40	5		JJBBMO
C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@H](c2ccccc2OCC)C1C(=O)OCC	ZINC000408993332	570094671	/nfs/dbraw/zinc/09/46/71/570094671.db2.gz	WENKYDPBQQSKAA-OAQYLSRUSA-N	1	1	455.536	4.764	40	5		JJBBMO
C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccccc2OCC)C1C(=O)OCC	ZINC000408993330	570094767	/nfs/dbraw/zinc/09/47/67/570094767.db2.gz	WENKYDPBQQSKAA-NRFANRHFSA-N	1	1	455.536	4.764	40	5		JJBBMO
CC[NH+]1CCN(c2cc(NC(=O)c3cc(Cl)ccc3Cl)c(Cl)cc2[N+](=O)[O-])CC1	ZINC000072229372	569700647	/nfs/dbraw/zinc/70/06/47/569700647.db2.gz	XSQFYXFPNXNTIJ-UHFFFAOYSA-N	1	1	457.745	4.949	40	5		JJBBMO
O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000059557275	569606784	/nfs/dbraw/zinc/60/67/84/569606784.db2.gz	YWFDHMWYZHIWET-UHFFFAOYSA-N	1	1	450.926	4.823	40	5		JJBBMO
CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)CC1	ZINC000040718072	569830545	/nfs/dbraw/zinc/83/05/45/569830545.db2.gz	QGULGUJUGQPUPN-UHFFFAOYSA-N	1	1	486.016	4.879	40	5		JJBBMO
C[C@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225564393	570005943	/nfs/dbraw/zinc/00/59/43/570005943.db2.gz	PDGCKZNEVDGUQK-NRFANRHFSA-N	1	1	481.593	4.925	40	5		JJBBMO
C[C@@H]1CCCC[N@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225563780	570005961	/nfs/dbraw/zinc/00/59/61/570005961.db2.gz	QDFRTVQKEYEGLE-HXUWFJFHSA-N	1	1	467.566	4.535	40	5		JJBBMO
C[C@@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225564356	570005979	/nfs/dbraw/zinc/00/59/79/570005979.db2.gz	PDGCKZNEVDGUQK-OAQYLSRUSA-N	1	1	481.593	4.925	40	5		JJBBMO
C[C@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225564300	570005974	/nfs/dbraw/zinc/00/59/74/570005974.db2.gz	GAYCKQYOTRZJIK-NRFANRHFSA-N	1	1	481.593	4.783	40	5		JJBBMO
Cc1cc(C)n(-c2cc(N3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)ccc2[N+](=O)[O-])n1	ZINC000020353022	555780636	/nfs/dbraw/zinc/78/06/36/555780636.db2.gz	YQRSMGGRQGEUST-UHFFFAOYSA-N	1	1	462.941	4.926	40	5		JJBBMO
COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]	ZINC000014291043	555791953	/nfs/dbraw/zinc/79/19/53/555791953.db2.gz	MJUDEEAQVICGRS-UHFFFAOYSA-N	1	1	480.952	4.831	40	5		JJBBMO
CC[NH+]1CCN(c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1	ZINC000072229376	569700644	/nfs/dbraw/zinc/70/06/44/569700644.db2.gz	SYEDFSMIBYTNEO-UHFFFAOYSA-N	1	1	457.745	4.949	40	5		JJBBMO
CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1	ZINC000016681539	521699481	/nfs/dbraw/zinc/69/94/81/521699481.db2.gz	CJOSSIQBSKBMKA-UHFFFAOYSA-N	1	1	454.914	4.902	40	5		JJBBMO
C[C@@H]1C[C@H](C)C[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225563893	570005954	/nfs/dbraw/zinc/00/59/54/570005954.db2.gz	XKNBKOCBKDWZNH-OYRHEFFESA-N	1	1	481.593	4.638	40	5		JJBBMO
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1	ZINC000014291034	555791891	/nfs/dbraw/zinc/79/18/91/555791891.db2.gz	HVIGMZBXPOSWNC-UHFFFAOYSA-N	1	1	480.952	4.588	40	5		JJBBMO
CC[NH+]1CCN(c2cc(NC(=O)c3ccc(Cl)cc3Cl)c(Cl)cc2[N+](=O)[O-])CC1	ZINC000072229373	569700650	/nfs/dbraw/zinc/70/06/50/569700650.db2.gz	BSHIILUSZWSHCG-UHFFFAOYSA-N	1	1	457.745	4.949	40	5		JJBBMO
C[C@H]1CCCC[N@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225563816	570005952	/nfs/dbraw/zinc/00/59/52/570005952.db2.gz	QDFRTVQKEYEGLE-FQEVSTJZSA-N	1	1	467.566	4.535	40	5		JJBBMO
O=C(Nc1ccc(OCCC[NH+]2CCOCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1	ZINC000225537506	570003722	/nfs/dbraw/zinc/00/37/22/570003722.db2.gz	RLMUFEHOLCPZFO-UHFFFAOYSA-N	1	1	467.566	4.537	40	5		JJBBMO
O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000014273611	555774020	/nfs/dbraw/zinc/77/40/20/555774020.db2.gz	SKAPEMIBZQJSDN-UHFFFAOYSA-N	1	1	450.926	4.823	40	5		JJBBMO