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+](C)[C@@H](CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1	ZINC000012795133	522029550	/nfs/dbraw/zinc/02/95/50/522029550.db2.gz	XFWXTBXJMDXJJP-NRFANRHFSA-N	2	2	447.561	2.246	50	5		IEBALP
C[NH+](C)[C@H](CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1	ZINC000012795129	522089049	/nfs/dbraw/zinc/08/90/49/522089049.db2.gz	XFWXTBXJMDXJJP-OAQYLSRUSA-N	2	2	447.561	2.246	50	5		IEBALP
CC[NH+]1CCN(C(=O)[C@H](C)[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1	ZINC000012606361	521667874	/nfs/dbraw/zinc/66/78/74/521667874.db2.gz	QUKPLRSXNJQKEO-HNNXBMFYSA-N	2	2	443.470	2.288	50	5		IEBALP
C[C@@H]1CCCC[N@@H+]1CCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000035279091	524107213	/nfs/dbraw/zinc/10/72/13/524107213.db2.gz	ZRZODTBFVZBPTB-QGZVFWFLSA-N	2	2	439.582	2.207	50	5		IEBALP
C[C@@H]1CCCC[N@H+]1CCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000035279091	524107222	/nfs/dbraw/zinc/10/72/22/524107222.db2.gz	ZRZODTBFVZBPTB-QGZVFWFLSA-N	2	2	439.582	2.207	50	5		IEBALP
C[C@H]1CCCC[N@@H+]1CCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000035279095	526248605	/nfs/dbraw/zinc/24/86/05/526248605.db2.gz	ZRZODTBFVZBPTB-KRWDZBQOSA-N	2	2	439.582	2.207	50	5		IEBALP
C[C@H]1CCCC[N@H+]1CCCNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000035279095	526248610	/nfs/dbraw/zinc/24/86/10/526248610.db2.gz	ZRZODTBFVZBPTB-KRWDZBQOSA-N	2	2	439.582	2.207	50	5		IEBALP
NC(=O)[C@H]1CCC[N@@H+]1Cc1ccccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	ZINC000078743358	569318854	/nfs/dbraw/zinc/31/88/54/569318854.db2.gz	UGJYHVVZVKVFJR-LJQANCHMSA-N	2	2	434.456	2.483	50	5		IEBALP
NC(=O)[C@H]1CCC[N@H+]1Cc1ccccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	ZINC000078743358	569318855	/nfs/dbraw/zinc/31/88/55/569318855.db2.gz	UGJYHVVZVKVFJR-LJQANCHMSA-N	2	2	434.456	2.483	50	5		IEBALP
NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	ZINC000078743367	569318874	/nfs/dbraw/zinc/31/88/74/569318874.db2.gz	UGJYHVVZVKVFJR-IBGZPJMESA-N	2	2	434.456	2.483	50	5		IEBALP
NC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	ZINC000078743367	569318876	/nfs/dbraw/zinc/31/88/76/569318876.db2.gz	UGJYHVVZVKVFJR-IBGZPJMESA-N	2	2	434.456	2.483	50	5		IEBALP
C[NH+]1CCN(c2nc3c(c(N4CCCC4)n2)C[N@H+](Cc2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034755413	568738034	/nfs/dbraw/zinc/73/80/34/568738034.db2.gz	VBWUVSXXUCCOGR-UHFFFAOYSA-N	2	2	437.548	2.295	50	5		IEBALP
C[NH+]1CCN(c2nc3c(c(N4CCCC4)n2)C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034755413	568738035	/nfs/dbraw/zinc/73/80/35/568738035.db2.gz	VBWUVSXXUCCOGR-UHFFFAOYSA-N	2	2	437.548	2.295	50	5		IEBALP
CC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1	ZINC000012606359	521666370	/nfs/dbraw/zinc/66/63/70/521666370.db2.gz	QUKPLRSXNJQKEO-OAHLLOKOSA-N	2	2	443.470	2.288	50	5		IEBALP