smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000016678658	553571928	/nfs/dbraw/zinc/57/19/28/553571928.db2.gz	FPYAHQKKNJGSMS-SIKOENOTSA-N	1	2	517.503	-0.486	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000016678659	553571911	/nfs/dbraw/zinc/57/19/11/553571911.db2.gz	FPYAHQKKNJGSMS-MOSFYBINSA-N	1	2	517.503	-0.486	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000016678660	553571940	/nfs/dbraw/zinc/57/19/40/553571940.db2.gz	FPYAHQKKNJGSMS-PLIHNPTISA-N	1	2	517.503	-0.486	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000035183224	554040939	/nfs/dbraw/zinc/04/09/39/554040939.db2.gz	FPYAHQKKNJGSMS-XLXRVCFTSA-N	1	2	517.503	-0.486	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000035183225	554041032	/nfs/dbraw/zinc/04/10/32/554041032.db2.gz	FPYAHQKKNJGSMS-FPRCVTAPSA-N	1	2	517.503	-0.486	40	30		KBEBLO
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](Cc2ccc(C#N)cc2)C3)[C@H](O)[C@@H]1O	ZINC000097976395	553969501	/nfs/dbraw/zinc/96/95/01/553969501.db2.gz	UXQDFGRNNUNLFR-VTMLMQFPSA-N	1	2	610.712	-0.898	40	30		KBEBLO
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](Cc2ccc(C#N)cc2)C3)[C@H](O)[C@@H]1O	ZINC000097976395	553969497	/nfs/dbraw/zinc/96/94/97/553969497.db2.gz	UXQDFGRNNUNLFR-VTMLMQFPSA-N	1	2	610.712	-0.898	40	30		KBEBLO
CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976603	553971705	/nfs/dbraw/zinc/97/17/05/553971705.db2.gz	YBQIKPYVMIBPLU-QJDMKIOZSA-N	1	2	584.674	-0.842	40	30		KBEBLO
CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976603	553971704	/nfs/dbraw/zinc/97/17/04/553971704.db2.gz	YBQIKPYVMIBPLU-QJDMKIOZSA-N	1	2	584.674	-0.842	40	30		KBEBLO
COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2ccc(C#N)cc2)C4)[C@H](O)[C@@H]3O)cc1	ZINC000097976684	553972445	/nfs/dbraw/zinc/97/24/45/553972445.db2.gz	ZVQCLIBQLIQQMN-AIDKPECVSA-N	1	2	633.702	-0.111	40	30		KBEBLO
COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2ccc(C#N)cc2)C4)[C@H](O)[C@@H]3O)cc1	ZINC000097976684	553972439	/nfs/dbraw/zinc/97/24/39/553972439.db2.gz	ZVQCLIBQLIQQMN-AIDKPECVSA-N	1	2	633.702	-0.111	40	30		KBEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000100251945	554262988	/nfs/dbraw/zinc/26/29/88/554262988.db2.gz	WHDWGAZLPKNHGL-ANOYREHASA-N	1	2	523.348	-0.412	40	30		KBEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000100251953	554262970	/nfs/dbraw/zinc/26/29/70/554262970.db2.gz	WHDWGAZLPKNHGL-XTRHNGARSA-N	1	2	523.348	-0.412	40	30		KBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000100425813	554387349	/nfs/dbraw/zinc/38/73/49/554387349.db2.gz	ZYCZTSUYBWTLDM-FIGLBAGKSA-N	1	2	529.514	-0.342	40	30		KBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000100425823	554387325	/nfs/dbraw/zinc/38/73/25/554387325.db2.gz	ZYCZTSUYBWTLDM-GMKBGXEISA-N	1	2	529.514	-0.342	40	30		KBEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000100928025	554525253	/nfs/dbraw/zinc/52/52/53/554525253.db2.gz	WHDWGAZLPKNHGL-BOLDKVPESA-N	1	2	523.348	-0.412	40	30		KBEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	ZINC000100928027	554525262	/nfs/dbraw/zinc/52/52/62/554525262.db2.gz	WHDWGAZLPKNHGL-KYFREVNRSA-N	1	2	523.348	-0.412	40	30		KBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000100928028	554525303	/nfs/dbraw/zinc/52/53/03/554525303.db2.gz	ZYCZTSUYBWTLDM-HFLJFPFFSA-N	1	2	529.514	-0.342	40	30		KBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000100928030	554525335	/nfs/dbraw/zinc/52/53/35/554525335.db2.gz	ZYCZTSUYBWTLDM-YIPHTFBLSA-N	1	2	529.514	-0.342	40	30		KBEBLO
CN(C)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000227240347	572152316	/nfs/dbraw/zinc/15/23/16/572152316.db2.gz	WHDWGAZLPKNHGL-LNRJIUDZSA-N	1	2	523.348	-0.412	40	30		KBEBLO
Nc1nc2c(nc(N[NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000227240362	572152261	/nfs/dbraw/zinc/15/22/61/572152261.db2.gz	ZYCZTSUYBWTLDM-IMOPTKBJSA-N	1	2	529.514	-0.342	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]	ZINC000257346761	572320440	/nfs/dbraw/zinc/32/04/40/572320440.db2.gz	FPYAHQKKNJGSMS-FQNUYFFNSA-N	1	2	517.503	-0.074	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000257346762	572320455	/nfs/dbraw/zinc/32/04/55/572320455.db2.gz	FPYAHQKKNJGSMS-RGDMQEQTSA-N	1	2	517.503	-0.074	40	30		KBEBLO
CCN(CC)c1ccc(C=[NH+]Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000257346763	572320495	/nfs/dbraw/zinc/32/04/95/572320495.db2.gz	FPYAHQKKNJGSMS-VBWKHAAMSA-N	1	2	517.503	-0.074	40	30		KBEBLO