smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003914208	561684407	/nfs/dbraw/zinc/68/44/07/561684407.db2.gz	RRKIBVLPBMCXPB-IRSMLZKGSA-N	-3	1	638.612	0.028	1	30		KCEFML
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013779376	561728750	/nfs/dbraw/zinc/72/87/50/561728750.db2.gz	YMFLUOCULVUGIG-KKXDTOCCSA-N	-2	1	503.439	0.920	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577410	561801575	/nfs/dbraw/zinc/80/15/75/561801575.db2.gz	AHTHAHQTTXYBIQ-IRSMLZKGSA-N	-3	1	655.067	0.542	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577613	561801853	/nfs/dbraw/zinc/80/18/53/561801853.db2.gz	JSXDCTSFQYYNCE-CLDIZIQQSA-N	-3	1	638.612	0.028	1	30		KCEFML
CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21	ZINC000026578266	561802979	/nfs/dbraw/zinc/80/29/79/561802979.db2.gz	HFRHQUOAMSCICO-AJKXJVAFSA-N	-3	1	715.723	0.224	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026578715	561803666	/nfs/dbraw/zinc/80/36/66/561803666.db2.gz	ZSGLQRSQUYOHKS-IRSMLZKGSA-N	-2	1	699.518	0.652	1	30		KCEFML
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cn(CC)c4cc([O-])c(O)cc4c3=O)CS[C@@H]12)c1csc(N)n1	ZINC000026578781	561803795	/nfs/dbraw/zinc/80/37/95/561803795.db2.gz	LIBZXNUNWMIBGJ-WMEMKKHKSA-N	-2	1	657.687	0.381	1	30		KCEFML
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cn(CC)c4cc([O-])c(O)cc4c3=O)CS[C@H]12)c1csc(N)n1	ZINC000026578782	561803848	/nfs/dbraw/zinc/80/38/48/561803848.db2.gz	LIBZXNUNWMIBGJ-LZOZRTJHSA-N	-2	1	657.687	0.381	1	30		KCEFML
C=C(CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579097	561804244	/nfs/dbraw/zinc/80/42/44/561804244.db2.gz	GIMCJHIDOZSTOQ-JUWRDTSPSA-N	-2	1	697.502	0.429	1	30		KCEFML
C=C(CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579098	561804167	/nfs/dbraw/zinc/80/41/67/561804167.db2.gz	GIMCJHIDOZSTOQ-GRVXCNMHSA-N	-2	1	697.502	0.429	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579215	561804376	/nfs/dbraw/zinc/80/43/76/561804376.db2.gz	UYJAQWMNLJIXGD-IRSMLZKGSA-N	-2	1	655.067	0.542	1	30		KCEFML
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(F)c1	ZINC000026579330	561804457	/nfs/dbraw/zinc/80/44/57/561804457.db2.gz	LHXITHIJPFLGJU-DGPFICJUSA-N	-3	1	666.666	0.760	1	30		KCEFML
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F	ZINC000026579331	561804460	/nfs/dbraw/zinc/80/44/60/561804460.db2.gz	IDJJZIZDMLVLKE-PKDIIYGFSA-N	-3	1	666.666	0.760	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579585	561804936	/nfs/dbraw/zinc/80/49/36/561804936.db2.gz	UYJAQWMNLJIXGD-GDYUGAGTSA-N	-2	1	655.067	0.542	1	30		KCEFML
CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2cc(O)c([O-])cc21	ZINC000026579644	561804971	/nfs/dbraw/zinc/80/49/71/561804971.db2.gz	HFRHQUOAMSCICO-RHTBWKIVSA-N	-3	1	715.723	0.224	1	30		KCEFML
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1	ZINC000026579976	561805356	/nfs/dbraw/zinc/80/53/56/561805356.db2.gz	ZIMMLBVPCCJYJC-YQWTWGHNSA-N	-2	1	673.686	0.493	1	30		KCEFML
CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1	ZINC000026579977	561805381	/nfs/dbraw/zinc/80/53/81/561805381.db2.gz	ZIMMLBVPCCJYJC-CEWHVJGHSA-N	-2	1	673.686	0.493	1	30		KCEFML
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1	ZINC000026637453	561806085	/nfs/dbraw/zinc/80/60/85/561806085.db2.gz	TVELBOWPNNRUMA-QDUDRHGOSA-N	-2	1	580.576	0.185	1	30		KCEFML
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nnc(C)[nH]1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027105092	561839855	/nfs/dbraw/zinc/83/98/55/561839855.db2.gz	ZDCDQOMSHIVLCX-SQEWKZTKSA-N	-2	1	559.572	0.692	1	30		KCEFML
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1cnc[nH]1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027105533	561840019	/nfs/dbraw/zinc/84/00/19/561840019.db2.gz	HCMNVEOWYDBYKQ-UWKURYEASA-N	-2	1	544.557	0.989	1	30		KCEFML
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@@](=O)c2nn[n-]n2)C(=O)[O-])c(F)c1	ZINC000027306782	561849829	/nfs/dbraw/zinc/84/98/29/561849829.db2.gz	GDVFWDWBYIYNPW-WGTTUQNISA-N	-2	1	566.575	0.823	1	30		KCEFML
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@](=O)c2nn[n-]n2)C(=O)[O-])c(F)c1	ZINC000027306788	561849804	/nfs/dbraw/zinc/84/98/04/561849804.db2.gz	GDVFWDWBYIYNPW-VAOLWYFESA-N	-2	1	566.575	0.823	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[n-]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307819	561850043	/nfs/dbraw/zinc/85/00/43/561850043.db2.gz	WYISMTCUWSVOIN-CTOQBFHWSA-N	-3	1	595.641	0.336	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[n-]3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307825	561850064	/nfs/dbraw/zinc/85/00/64/561850064.db2.gz	WYISMTCUWSVOIN-YBBHXOLFSA-N	-3	1	595.641	0.336	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[n-]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307831	561850032	/nfs/dbraw/zinc/85/00/32/561850032.db2.gz	WYISMTCUWSVOIN-NLZXZNHASA-N	-3	1	595.641	0.336	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nccc(=O)[n-]3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027307837	561850028	/nfs/dbraw/zinc/85/00/28/561850028.db2.gz	WYISMTCUWSVOIN-LYIHBQPYSA-N	-3	1	595.641	0.336	1	30		KCEFML
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nn[nH]n2)C(=O)[O-])C(=O)[O-])c(F)c1	ZINC000027712947	561879909	/nfs/dbraw/zinc/87/99/09/561879909.db2.gz	WVIKBEPPBZWZDN-ZEQRLZLVSA-N	-2	1	661.651	0.997	1	30		KCEFML
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nn[n-]n2)C(=O)[O-])C(=O)[O-])c(F)c1	ZINC000027712947	561879907	/nfs/dbraw/zinc/87/99/07/561879907.db2.gz	WVIKBEPPBZWZDN-ZEQRLZLVSA-N	-3	1	661.651	0.997	1	30		KCEFML
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nn[nH]n2)C(=O)[O-])C(=O)[O-])cc1	ZINC000027720988	561880640	/nfs/dbraw/zinc/88/06/40/561880640.db2.gz	DPSPMVODFYBBCW-ZEQRLZLVSA-N	-2	1	629.634	0.550	1	30		KCEFML
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nn[n-]n2)C(=O)[O-])C(=O)[O-])cc1	ZINC000027720988	561880639	/nfs/dbraw/zinc/88/06/39/561880639.db2.gz	DPSPMVODFYBBCW-ZEQRLZLVSA-N	-3	1	629.634	0.550	1	30		KCEFML
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)c5ccc([O-])c(O)c5)cc4)CS[C@H]23)cs1	ZINC000028087095	561899234	/nfs/dbraw/zinc/89/92/34/561899234.db2.gz	ONVGXRGLQXPEDU-ATIYNZHBSA-O	-2	1	701.741	0.643	1	30		KCEFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(C(F)(F)F)cc2[O-])[C@@H](O)[C@H]1O	ZINC000028865801	561973430	/nfs/dbraw/zinc/97/34/30/561973430.db2.gz	RLPLRBIZBNISFV-CNEMSGBDSA-N	-2	1	534.429	0.018	1	30		KCEFML
N#CCCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049771764	562678366	/nfs/dbraw/zinc/67/83/66/562678366.db2.gz	HFPAUYXBQMWGQY-XNIJJKJLSA-N	-3	1	648.421	0.937	1	30		KCEFML
N#CCCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049771764	562678365	/nfs/dbraw/zinc/67/83/65/562678365.db2.gz	HFPAUYXBQMWGQY-XNIJJKJLSA-N	-3	1	648.421	0.937	1	30		KCEFML
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049774563	562678635	/nfs/dbraw/zinc/67/86/35/562678635.db2.gz	KRRPTHAVXCQYOV-SDBHATRESA-N	-3	1	621.395	0.819	1	30		KCEFML
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049774563	562678634	/nfs/dbraw/zinc/67/86/34/562678634.db2.gz	KRRPTHAVXCQYOV-SDBHATRESA-N	-3	1	621.395	0.819	1	30		KCEFML
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785201	562683939	/nfs/dbraw/zinc/68/39/39/562683939.db2.gz	RXXMLCRJSLVSTR-CGEWXTDFSA-N	-2	1	541.416	0.702	1	30		KCEFML
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785201	562683938	/nfs/dbraw/zinc/68/39/38/562683938.db2.gz	RXXMLCRJSLVSTR-CGEWXTDFSA-N	-2	1	541.416	0.702	1	30		KCEFML
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785202	562683933	/nfs/dbraw/zinc/68/39/33/562683933.db2.gz	RXXMLCRJSLVSTR-SDBHATRESA-N	-2	1	541.416	0.702	1	30		KCEFML
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785202	562683932	/nfs/dbraw/zinc/68/39/32/562683932.db2.gz	RXXMLCRJSLVSTR-SDBHATRESA-N	-2	1	541.416	0.702	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095542377	562756695	/nfs/dbraw/zinc/75/66/95/562756695.db2.gz	CCWCNFXWIIKZSR-SVRWJPLYSA-N	-2	1	770.597	0.158	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095542378	562756687	/nfs/dbraw/zinc/75/66/87/562756687.db2.gz	CCWCNFXWIIKZSR-NWUXAIAXSA-N	-2	1	770.597	0.158	1	30		KCEFML
CCOC(=O)c1[n-]c2cc(=O)c(O)cc-2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1	ZINC000095544696	562757797	/nfs/dbraw/zinc/75/77/97/562757797.db2.gz	FAYIUVBPDRALHZ-ZZAHKKOZSA-N	-3	1	744.721	0.009	1	30		KCEFML
CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(C#N)c(O)c(O)cc21	ZINC000095545455	562758085	/nfs/dbraw/zinc/75/80/85/562758085.db2.gz	RPOHOIFJJRLQOR-QDWPDPLHSA-N	-2	1	740.733	0.095	1	30		KCEFML
CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c(O)cc21	ZINC000095545456	562758058	/nfs/dbraw/zinc/75/80/58/562758058.db2.gz	RPOHOIFJJRLQOR-RUGFBDIRSA-N	-2	1	740.733	0.095	1	30		KCEFML
CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000095565256	562764591	/nfs/dbraw/zinc/76/45/91/562764591.db2.gz	BGGBQBAMDUCKFN-CLAROIROSA-N	-2	1	628.768	0.430	1	30	in-man	KCEFML
CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000095565257	562764587	/nfs/dbraw/zinc/76/45/87/562764587.db2.gz	BGGBQBAMDUCKFN-CIAFKFPVSA-N	-2	1	628.768	0.430	1	30	in-man	KCEFML
CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000095565258	562764607	/nfs/dbraw/zinc/76/46/07/562764607.db2.gz	BGGBQBAMDUCKFN-YUMYIRISSA-N	-2	1	628.768	0.430	1	30	in-man	KCEFML
CCCCCCCCCCCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000095565259	562764589	/nfs/dbraw/zinc/76/45/89/562764589.db2.gz	BGGBQBAMDUCKFN-GXRSIYKFSA-N	-2	1	628.768	0.430	1	30	in-man	KCEFML
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000095607482	562782843	/nfs/dbraw/zinc/78/28/43/562782843.db2.gz	KKARDAXEDIBKSP-DWSCTRPLSA-N	-3	1	803.797	0.654	1	30		KCEFML
CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c(O)cc21	ZINC000095610428	562784418	/nfs/dbraw/zinc/78/44/18/562784418.db2.gz	HUVCVUUXYJLSJK-MZWNPSIRSA-N	-2	1	750.168	0.877	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095610526	562784455	/nfs/dbraw/zinc/78/44/55/562784455.db2.gz	DUKQZJKEHYDVED-TVDMCVMJSA-N	-2	1	735.573	0.200	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095611036	562784769	/nfs/dbraw/zinc/78/47/69/562784769.db2.gz	DUKQZJKEHYDVED-QBNAQTRZSA-N	-2	1	735.573	0.200	1	30		KCEFML
CCOC(=O)c1[n-]c2cc(=O)c(O)cc-2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1	ZINC000095614605	562786732	/nfs/dbraw/zinc/78/67/32/562786732.db2.gz	FAYIUVBPDRALHZ-TYWSUKKTSA-N	-3	1	744.721	0.009	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100753951	562807292	/nfs/dbraw/zinc/80/72/92/562807292.db2.gz	GCIJODSHNHYEEA-WENUCMHSSA-N	-2	1	582.631	0.425	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100753957	562807295	/nfs/dbraw/zinc/80/72/95/562807295.db2.gz	GCIJODSHNHYEEA-PBPZTLIESA-N	-2	1	582.631	0.425	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100753964	562807327	/nfs/dbraw/zinc/80/73/27/562807327.db2.gz	GCIJODSHNHYEEA-LNGAROENSA-N	-2	1	582.631	0.425	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100753968	562807318	/nfs/dbraw/zinc/80/73/18/562807318.db2.gz	GCIJODSHNHYEEA-WSDZAKRRSA-N	-2	1	582.631	0.425	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754377	562807609	/nfs/dbraw/zinc/80/76/09/562807609.db2.gz	XNCUQUMSNVUULG-SWHKYAELSA-N	-2	1	598.630	0.091	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754383	562807563	/nfs/dbraw/zinc/80/75/63/562807563.db2.gz	XNCUQUMSNVUULG-WJBMPOMYSA-N	-2	1	598.630	0.091	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754388	562807586	/nfs/dbraw/zinc/80/75/86/562807586.db2.gz	XNCUQUMSNVUULG-PHQIYCKQSA-N	-2	1	598.630	0.091	1	30		KCEFML
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CS(=O)(=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754391	562807616	/nfs/dbraw/zinc/80/76/16/562807616.db2.gz	XNCUQUMSNVUULG-JUUUHTCISA-N	-2	1	598.630	0.091	1	30		KCEFML
CC[NH+](CC)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767106	562812127	/nfs/dbraw/zinc/81/21/27/562812127.db2.gz	ISDBIGNADBFBSP-FNIINHEVSA-N	-2	1	500.552	0.392	1	30		KCEFML
CC[NH+](CC)c1cc(N)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767114	562812106	/nfs/dbraw/zinc/81/21/06/562812106.db2.gz	ISDBIGNADBFBSP-GSFHAFSHSA-N	-2	1	500.552	0.392	1	30		KCEFML
CC[NH+](CC)c1cc(N)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767119	562812144	/nfs/dbraw/zinc/81/21/44/562812144.db2.gz	ISDBIGNADBFBSP-OXLSRCBUSA-N	-2	1	500.552	0.392	1	30		KCEFML
CC[NH+](CC)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767124	562812121	/nfs/dbraw/zinc/81/21/21/562812121.db2.gz	ISDBIGNADBFBSP-LTIXMIGUSA-N	-2	1	500.552	0.392	1	30		KCEFML
C[C@@H]1CN2c3c(cc4c(N5C[C@H](/C=N/[O-])OC5=O)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000147992480	562839820	/nfs/dbraw/zinc/83/98/20/562839820.db2.gz	HROBOUQRTFLYDF-NZEFXVQXSA-N	-2	1	516.442	0.643	1	30		KCEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150351722	574049020	/nfs/dbraw/zinc/04/90/20/574049020.db2.gz	FAFRRYBYQKPKSY-KBIMZEDXSA-N	-2	1	789.239	0.510	1	30	endogenous,in-man	KCEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150351723	574049010	/nfs/dbraw/zinc/04/90/10/574049010.db2.gz	FAFRRYBYQKPKSY-AVQGHUJGSA-N	-2	1	789.239	0.510	1	30	endogenous,in-man	KCEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150351724	574049001	/nfs/dbraw/zinc/04/90/01/574049001.db2.gz	FAFRRYBYQKPKSY-DAWKMEOISA-N	-2	1	789.239	0.510	1	30	endogenous,in-man	KCEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150351725	574049007	/nfs/dbraw/zinc/04/90/07/574049007.db2.gz	FAFRRYBYQKPKSY-WQDLABOXSA-N	-2	1	789.239	0.510	1	30	endogenous,in-man	KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[nH]c4cc(O)c(O)cc4c3=O)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150598197	562846802	/nfs/dbraw/zinc/84/68/02/562846802.db2.gz	IRHJLVVTSXKRQJ-NOTHYVFQSA-N	-2	1	687.669	0.143	1	30		KCEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[nH]c4cc(O)c(O)cc4c3=O)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150598201	562846819	/nfs/dbraw/zinc/84/68/19/562846819.db2.gz	IRHJLVVTSXKRQJ-AVVCHQLBSA-N	-2	1	687.669	0.143	1	30		KCEFML
N#CC(CCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1)(c1ccccc1)c1ccccc1	ZINC000169340962	562860700	/nfs/dbraw/zinc/86/07/00/562860700.db2.gz	YWGARZGMLXLDKP-JMJGKCIBSA-N	-3	1	718.442	1.449	1	30		KCEFML
N#CC(CCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1)(c1ccccc1)c1ccccc1	ZINC000169340962	562860699	/nfs/dbraw/zinc/86/06/99/562860699.db2.gz	YWGARZGMLXLDKP-JMJGKCIBSA-N	-3	1	718.442	1.449	1	30		KCEFML
CCC/C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1C[P@](=O)([O-])O	ZINC000197688160	574419697	/nfs/dbraw/zinc/41/96/97/574419697.db2.gz	YHRBHCTXYJGORE-RUVWFLGRSA-N	-3	1	887.736	0.893	1	30	endogenous,in-man	KCEFML
CCC/C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1C[P@](=O)([O-])O	ZINC000230025013	574420173	/nfs/dbraw/zinc/42/01/73/574420173.db2.gz	YHRBHCTXYJGORE-ICHQUJACSA-N	-3	1	887.736	0.893	1	30	endogenous,in-vitro	KCEFML
CCC/C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1C[P@](=O)([O-])O	ZINC000230025021	574420157	/nfs/dbraw/zinc/42/01/57/574420157.db2.gz	YHRBHCTXYJGORE-XXVWBLOUSA-N	-3	1	887.736	0.893	1	30	endogenous,in-man	KCEFML
C=C(C)[C@@H]1NC(=O)[C@H](NC)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000257412265	574049146	/nfs/dbraw/zinc/04/91/46/574049146.db2.gz	FAFRRYBYQKPKSY-DYUUWOMYSA-N	-2	1	789.239	0.510	1	30	endogenous,in-man	KCEFML