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	561684409	/nfs/dbraw/zinc/68/44/09/561684409.db2.gz	RRKIBVLPBMCXPB-IRSMLZKGSA-N	-3	3	638.612	0.028	1	30		KCEFHL
CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)([O-])[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013779376	561728751	/nfs/dbraw/zinc/72/87/51/561728751.db2.gz	YMFLUOCULVUGIG-KKXDTOCCSA-N	-3	3	503.439	0.920	1	30		KCEFHL
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(C(=O)[O-])cc1)C(=O)N[O-])C(C)(C)C	ZINC000013802357	561730811	/nfs/dbraw/zinc/73/08/11/561730811.db2.gz	RPMOOSCCVXWNFA-IXDOHACOSA-N	-2	3	514.601	0.476	1	30		KCEFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(CC#N)CC(=O)[O-])[C@@H](O)[C@@H](C)O1	ZINC000026171681	561769983	/nfs/dbraw/zinc/76/99/83/561769983.db2.gz	IWQNGDIULZTMQM-LIWSNMGKSA-N	-2	3	624.599	0.980	1	30		KCEFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(CC#N)CC(=O)[O-])[C@@H](O)[C@@H](C)O1	ZINC000026171681	561769981	/nfs/dbraw/zinc/76/99/81/561769981.db2.gz	IWQNGDIULZTMQM-LIWSNMGKSA-N	-2	3	624.599	0.980	1	30		KCEFHL
CC(=O)N([O-])CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000026181995	561771983	/nfs/dbraw/zinc/77/19/83/561771983.db2.gz	JHSNERYCBJIPON-FEVILBRWSA-N	-3	3	671.761	0.607	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@@H]23)cs1	ZINC000026250538	561773890	/nfs/dbraw/zinc/77/38/90/561773890.db2.gz	YUQLCVVRWFAOME-GOYWGBOTSA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@H]23)cs1	ZINC000026250543	561773875	/nfs/dbraw/zinc/77/38/75/561773875.db2.gz	YUQLCVVRWFAOME-KQSJCSLWSA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@@H]23)cs1	ZINC000026250550	561774155	/nfs/dbraw/zinc/77/41/55/561774155.db2.gz	YUQLCVVRWFAOME-AMAOLIDASA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)n4)CS[C@H]23)cs1	ZINC000026250557	561774110	/nfs/dbraw/zinc/77/41/10/561774110.db2.gz	YUQLCVVRWFAOME-HLGSVHEWSA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[n-]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026260888	561775617	/nfs/dbraw/zinc/77/56/17/561775617.db2.gz	FBGASPZWZLFUDZ-DZQDJFSFSA-N	-3	3	591.078	0.402	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[n-]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026260896	561775640	/nfs/dbraw/zinc/77/56/40/561775640.db2.gz	FBGASPZWZLFUDZ-HFUACAHRSA-N	-3	3	591.078	0.402	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[n-]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026260903	561775596	/nfs/dbraw/zinc/77/55/96/561775596.db2.gz	FBGASPZWZLFUDZ-VJNSGWFNSA-N	-3	3	591.078	0.402	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(=O)[n-]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026260909	561775608	/nfs/dbraw/zinc/77/56/08/561775608.db2.gz	FBGASPZWZLFUDZ-XBVMGIGJSA-N	-3	3	591.078	0.402	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@@H]23)cs1	ZINC000026266135	561776332	/nfs/dbraw/zinc/77/63/32/561776332.db2.gz	NVUILMGZCTXODM-GOYWGBOTSA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@H]23)cs1	ZINC000026266142	561776386	/nfs/dbraw/zinc/77/63/86/561776386.db2.gz	NVUILMGZCTXODM-KQSJCSLWSA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@@H]23)cs1	ZINC000026266149	561776315	/nfs/dbraw/zinc/77/63/15/561776315.db2.gz	NVUILMGZCTXODM-AMAOLIDASA-N	-2	3	555.649	0.037	1	30		KCEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)n4)CS[C@H]23)cs1	ZINC000026266155	561776370	/nfs/dbraw/zinc/77/63/70/561776370.db2.gz	NVUILMGZCTXODM-HLGSVHEWSA-N	-2	3	555.649	0.037	1	30		KCEFHL
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	561801576	/nfs/dbraw/zinc/80/15/76/561801576.db2.gz	AHTHAHQTTXYBIQ-IRSMLZKGSA-N	-3	3	655.067	0.542	1	30		KCEFHL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@@H]12)c1csc(N)n1	ZINC000026578919	561803932	/nfs/dbraw/zinc/80/39/32/561803932.db2.gz	UCOFRMOOSAAXEK-YNZYIMDGSA-N	-2	3	562.586	0.046	1	30		KCEFHL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1	ZINC000026578920	561803888	/nfs/dbraw/zinc/80/38/88/561803888.db2.gz	UCOFRMOOSAAXEK-VLVNJEAVSA-N	-2	3	562.586	0.046	1	30		KCEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579091	561804145	/nfs/dbraw/zinc/80/41/45/561804145.db2.gz	RAFWNJHRYNUPKP-CLDIZIQQSA-N	-3	3	699.518	0.652	1	30		KCEFHL
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc([O-])c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579212	561804363	/nfs/dbraw/zinc/80/43/63/561804363.db2.gz	KLYMJTRPLLECHE-KVYTUKTBSA-N	-3	3	621.606	0.316	1	30		KCEFHL
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579213	561804372	/nfs/dbraw/zinc/80/43/72/561804372.db2.gz	KLYMJTRPLLECHE-XZISTLJXSA-N	-3	3	621.606	0.316	1	30		KCEFHL
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	561804458	/nfs/dbraw/zinc/80/44/58/561804458.db2.gz	LHXITHIJPFLGJU-DGPFICJUSA-N	-3	3	666.666	0.760	1	30		KCEFHL
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@@H](C(=O)[O-])C2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026579727	561805134	/nfs/dbraw/zinc/80/51/34/561805134.db2.gz	UZXIXIPVHDQVEN-WCIQWLHISA-N	-2	3	569.656	0.385	1	30		KCEFHL
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H](C(=O)[O-])C2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026579728	561805104	/nfs/dbraw/zinc/80/51/04/561805104.db2.gz	UZXIXIPVHDQVEN-HAGHYFMRSA-N	-2	3	569.656	0.385	1	30		KCEFHL
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1	ZINC000026580228	561805600	/nfs/dbraw/zinc/80/56/00/561805600.db2.gz	OGFLOQGIOIAMLE-XBARRRKZSA-N	-2	3	641.482	0.808	1	30		KCEFHL
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(C(=O)[O-])CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026580310	561805831	/nfs/dbraw/zinc/80/58/31/561805831.db2.gz	QQMMCAAVFVIZEC-ZCNNSNEGSA-N	-2	3	569.656	0.385	1	30		KCEFHL
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	561806086	/nfs/dbraw/zinc/80/60/86/561806086.db2.gz	TVELBOWPNNRUMA-QDUDRHGOSA-N	-2	3	580.576	0.185	1	30		KCEFHL
O=C([C@H]1CSC(c2ncccc2O)=N1)N([O-])CCOCCOCCN([O-])C(=O)[C@H]1CSC(c2ncccc2O)=N1	ZINC000026735606	561817396	/nfs/dbraw/zinc/81/73/96/561817396.db2.gz	WACWDYXJSPCLCA-HZPDHXFCSA-N	-2	3	592.656	0.781	1	30		KCEFHL
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)S(=O)(=O)c1ccc2c(c1)CCc1nc(N)[n-]c(=O)c1-2	ZINC000027092770	561837633	/nfs/dbraw/zinc/83/76/33/561837633.db2.gz	NIJYHRXKCCSJSA-NRFANRHFSA-N	-3	3	579.591	0.994	1	30		KCEFHL
C#CCN(Cc1ccc2nc(NCCN)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027641546	561875457	/nfs/dbraw/zinc/87/54/57/561875457.db2.gz	GPHKIQRDTYKGCU-NRFANRHFSA-N	-2	3	520.546	0.981	1	30		KCEFHL
C#CCN(Cc1ccc2nc(NCCN)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027641552	561875452	/nfs/dbraw/zinc/87/54/52/561875452.db2.gz	GPHKIQRDTYKGCU-OAQYLSRUSA-N	-2	3	520.546	0.981	1	30		KCEFHL
C#CCN(Cc1ccc2nc(OCCO)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646134	561875805	/nfs/dbraw/zinc/87/58/05/561875805.db2.gz	SEFFWAUPAKKLBJ-NRFANRHFSA-N	-3	3	522.514	0.982	1	30		KCEFHL
C#CCN(Cc1ccc2nc(OCCO)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027646140	561875789	/nfs/dbraw/zinc/87/57/89/561875789.db2.gz	SEFFWAUPAKKLBJ-OAQYLSRUSA-N	-3	3	522.514	0.982	1	30		KCEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000028713634	561954095	/nfs/dbraw/zinc/95/40/95/561954095.db2.gz	WYBGJFMKGROIBY-PMACEKPBSA-N	-2	3	603.596	0.104	1	30	in-vivo	KCEFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[O-])C(=O)[O-])cc1	ZINC000028713647	561954111	/nfs/dbraw/zinc/95/41/11/561954111.db2.gz	QHQOEZXEZMHMER-SFTDATJTSA-N	-2	3	616.639	0.417	1	30	in-vivo	KCEFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714211	561954753	/nfs/dbraw/zinc/95/47/53/561954753.db2.gz	IJCLIKANGQOCLK-MRXNPFEDSA-N	-2	3	569.800	0.806	1	30		KCEFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714268	561954961	/nfs/dbraw/zinc/95/49/61/561954961.db2.gz	QJRITOQZSDZOAP-MRXNPFEDSA-N	-2	3	569.800	0.806	1	30		KCEFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000028714282	561954945	/nfs/dbraw/zinc/95/49/45/561954945.db2.gz	SKJCBBFQVYENKE-MRXNPFEDSA-N	-2	3	614.251	0.915	1	30		KCEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc3ccc(-c4ccccc4)cc3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821187	561966231	/nfs/dbraw/zinc/96/62/31/561966231.db2.gz	UVXYFTKLNPSMPV-WNIUPBPDSA-N	-2	3	607.620	0.794	1	30		KCEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc3cccc4ccccc43)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821199	561966220	/nfs/dbraw/zinc/96/62/20/561966220.db2.gz	MRHOSMXYXQYRCY-QYFODIGFSA-N	-2	3	581.582	0.280	1	30		KCEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C(C)C)[C@@H](NC(=O)[C@@H](N)CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821203	561966227	/nfs/dbraw/zinc/96/62/27/561966227.db2.gz	PGJLMZBLFKQPHN-LYHGZUSZSA-N	-2	3	565.624	0.490	1	30		KCEFHL
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](CC3CCCCC3)N(C)C)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821216	561966279	/nfs/dbraw/zinc/96/62/79/561966279.db2.gz	JROJOYKYOAJZQT-UAROEICESA-N	-2	3	565.624	0.457	1	30		KCEFHL
Nc1nc(-n2cc(C3CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000042804738	562088962	/nfs/dbraw/zinc/08/89/62/562088962.db2.gz	YPQFGJKEAGRQTN-AGFSROSKSA-N	-2	3	615.629	0.628	1	30		KCEFHL
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000044305293	562653427	/nfs/dbraw/zinc/65/34/27/562653427.db2.gz	MHPICZYVLKMYFB-OALHLCOBSA-N	-2	3	566.552	0.399	1	30		KCEFHL
CCCCCCc1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044306072	562653645	/nfs/dbraw/zinc/65/36/45/562653645.db2.gz	XLKUGBYDOUGKMB-AGFSROSKSA-N	-2	3	617.645	0.703	1	30		KCEFHL
Nc1nc(-n2cc(C3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000044351448	562654703	/nfs/dbraw/zinc/65/47/03/562654703.db2.gz	RRBSXVBEWIMXIL-DYVMYPEFSA-N	-2	3	601.602	0.238	1	30		KCEFHL
Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000044351971	562654925	/nfs/dbraw/zinc/65/49/25/562654925.db2.gz	CSMBFVQVRVUQMI-CXIOKZBNSA-N	-2	3	542.530	0.667	1	30		KCEFHL
CC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000044386367	562655836	/nfs/dbraw/zinc/65/58/36/562655836.db2.gz	UWIIJUGJGZOVGE-VGKBRBPRSA-N	-2	3	522.540	0.485	1	30		KCEFHL
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCC2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000044386429	562655878	/nfs/dbraw/zinc/65/58/78/562655878.db2.gz	CQYGLLXCZMFMHJ-VGKBRBPRSA-N	-2	3	520.524	0.382	1	30		KCEFHL
Nc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000044430764	562657641	/nfs/dbraw/zinc/65/76/41/562657641.db2.gz	XMAYIBPCJGAILC-AGFSROSKSA-N	-2	3	609.581	0.247	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(C#Cc5ccccn5)c4C[C@H]3C[C@@H]12	ZINC000049626460	562667238	/nfs/dbraw/zinc/66/72/38/562667238.db2.gz	ABVDIGBHWKEYFA-RRCLDEQNSA-N	-2	3	515.522	0.915	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(C#Cc5ccccn5)c4C[C@H]3C[C@@H]12	ZINC000049626460	562667237	/nfs/dbraw/zinc/66/72/37/562667237.db2.gz	ABVDIGBHWKEYFA-RRCLDEQNSA-N	-2	3	515.522	0.915	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCNc2ccc(S(N)(=O)=O)cc2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000049947014	562695672	/nfs/dbraw/zinc/69/56/72/562695672.db2.gz	KTJNLOLPCDZHHY-SEGFXJNISA-N	-2	3	628.660	0.134	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCNc2ccc(S(N)(=O)=O)cc2)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000049947014	562695671	/nfs/dbraw/zinc/69/56/71/562695671.db2.gz	KTJNLOLPCDZHHY-SEGFXJNISA-N	-2	3	628.660	0.134	1	30		KCEFHL
Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000053246821	562696945	/nfs/dbraw/zinc/69/69/45/562696945.db2.gz	KTWHNZSXOQKUKB-UVLLPENVSA-N	-2	3	557.545	0.743	1	30		KCEFHL
Cc1cccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5[O-])[C@@H](O)[C@H]4O)c(N)n3)nn2)c1	ZINC000058538135	562698791	/nfs/dbraw/zinc/69/87/91/562698791.db2.gz	UFDFDPBRRIOTCL-GUQHISFFSA-N	-2	3	623.608	0.556	1	30		KCEFHL
Cc1ccc(-c2cn(-c3nc4c(ncn4[C@@H]4O[C@H](COS(=O)(=O)[N-]C(=O)c5ccccc5[O-])[C@@H](O)[C@H]4O)c(N)n3)nn2)cc1	ZINC000058568420	562699462	/nfs/dbraw/zinc/69/94/62/562699462.db2.gz	LDSHXQALDCKSQV-GUQHISFFSA-N	-2	3	623.608	0.556	1	30		KCEFHL
Cc1ccccc1-c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000058581615	562699827	/nfs/dbraw/zinc/69/98/27/562699827.db2.gz	RJIXXXSBMXYPMA-GUQHISFFSA-N	-2	3	623.608	0.556	1	30		KCEFHL
CN(C)[C@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000064637543	562708916	/nfs/dbraw/zinc/70/89/16/562708916.db2.gz	HMEYVGGHISAPJR-PCFNAKNGSA-N	-2	3	527.574	0.470	1	30		KCEFHL
CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000064637543	562708915	/nfs/dbraw/zinc/70/89/15/562708915.db2.gz	HMEYVGGHISAPJR-PCFNAKNGSA-N	-2	3	527.574	0.470	1	30		KCEFHL
CN(C)[C@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000064693594	562709000	/nfs/dbraw/zinc/70/90/00/562709000.db2.gz	HMEYVGGHISAPJR-IRFRORPLSA-N	-2	3	527.574	0.470	1	30		KCEFHL
CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000064693594	562708999	/nfs/dbraw/zinc/70/89/99/562708999.db2.gz	HMEYVGGHISAPJR-IRFRORPLSA-N	-2	3	527.574	0.470	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CCC6)ccc5c(OC[C@H](O)CO)c4C[C@H]3C[C@@H]12	ZINC000071281803	562716736	/nfs/dbraw/zinc/71/67/36/562716736.db2.gz	YTWAQHCXMCQRCC-RDYINLOKSA-N	-2	3	623.659	0.212	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5cc(CN6CCC6)ccc5c(OC[C@@H](O)CO)c4C[C@H]3C[C@@H]12	ZINC000071281805	562716786	/nfs/dbraw/zinc/71/67/86/562716786.db2.gz	YTWAQHCXMCQRCC-YPIIJPSFSA-N	-2	3	623.659	0.212	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(cc5ccc(CN6CC(O)C6)cc5c4O)C[C@H]3C[C@@H]12	ZINC000071294413	562716882	/nfs/dbraw/zinc/71/68/82/562716882.db2.gz	COCYEBZFDUVJFY-MGVDVOGZSA-N	-2	3	549.580	0.450	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(cc5ccc(CN(C)S(C)(=O)=O)cc5c4O)C[C@H]3C[C@@H]12	ZINC000071294817	562716998	/nfs/dbraw/zinc/71/69/98/562716998.db2.gz	PUJJRCOCNSGQNP-JXDSQHKYSA-N	-2	3	585.635	0.665	1	30		KCEFHL
CC(=O)NC1CN(Cc2ccc3cc4c(c(O)c3c2)C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1	ZINC000071295459	562717279	/nfs/dbraw/zinc/71/72/79/562717279.db2.gz	QOQPRWJXOXOUAO-XDZIFMCMSA-N	-2	3	590.633	0.594	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084672470	562748821	/nfs/dbraw/zinc/74/88/21/562748821.db2.gz	OZPFHOIBZSLIOA-DQNUIZSNSA-N	-2	3	525.493	0.793	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084672470	562748820	/nfs/dbraw/zinc/74/88/20/562748820.db2.gz	OZPFHOIBZSLIOA-DQNUIZSNSA-N	-2	3	525.493	0.793	1	30		KCEFHL
CC(=O)[C@@H]1CC(=CC=[N+]2c3cc(O[C@H]4O[C@@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3C[C@H]2C(=O)[O-])C=C(C(=O)[O-])N1	ZINC000085507410	565130998	/nfs/dbraw/zinc/13/09/98/565130998.db2.gz	IZLVLUKKPLOXLU-JYGWCDMSSA-O	-2	3	695.654	0.111	1	30	biogenic,in-vitro	KCEFHL
Nc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(=O)c(O)c[n-]5)o4)c4csc(N)n4)[C@H]3SC2)s1	ZINC000095545533	562758152	/nfs/dbraw/zinc/75/81/52/562758152.db2.gz	PLGFWTREUVNZLP-VRIPWNQSSA-N	-2	3	751.836	0.647	1	30		KCEFHL
Nc1nc(/C(=N/OCCSc2nnc(-c3cc(=O)c(O)c[n-]3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)[O-])cc4)CS[C@H]23)cs1	ZINC000095547293	562758674	/nfs/dbraw/zinc/75/86/74/562758674.db2.gz	RHFAVKQFXYSKDW-QFQXNSOFSA-O	-2	3	788.848	0.585	1	30		KCEFHL
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	562782844	/nfs/dbraw/zinc/78/28/44/562782844.db2.gz	KKARDAXEDIBKSP-DWSCTRPLSA-N	-3	3	803.797	0.654	1	30		KCEFHL
Cc1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(=O)c(O)c[n-]5)o4)c4csc(N)n4)[C@H]3SC2)n2nc(CO)nc2n1	ZINC000095610761	562784576	/nfs/dbraw/zinc/78/45/76/562784576.db2.gz	MSPQYXTWSBCZRC-XINSDXDPSA-N	-2	3	814.870	0.452	1	30		KCEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)CC3)cc21	ZINC000095613228	562786191	/nfs/dbraw/zinc/78/61/91/562786191.db2.gz	ZVMIWJLWWYJUKH-XJPLQMONSA-N	-3	3	791.786	0.339	1	30		KCEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@]5(O)C(=O)C6=C([O-])c7c(O)cccc7[C@@](C)(O)[C@H]6[C@H](O)[C@H]5[C@H](N(C)C)C4=O)CC3)cc21	ZINC000095613228	562786190	/nfs/dbraw/zinc/78/61/90/562786190.db2.gz	ZVMIWJLWWYJUKH-XJPLQMONSA-N	-3	3	791.786	0.339	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000095626778	562787994	/nfs/dbraw/zinc/78/79/94/562787994.db2.gz	HMEYVGGHISAPJR-GCGSLHGVSA-N	-2	3	527.574	0.470	1	30	in-vitro	KCEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000095626778	562787993	/nfs/dbraw/zinc/78/79/93/562787993.db2.gz	HMEYVGGHISAPJR-GCGSLHGVSA-N	-2	3	527.574	0.470	1	30	in-vitro	KCEFHL
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@@]4(C(=O)[O-])C(C)(C)O)nc3)NC(=O)[N-]C1=O)C2	ZINC000096173631	562791465	/nfs/dbraw/zinc/79/14/65/562791465.db2.gz	NFTZFUZHJUXHQR-VSGBNLITSA-N	-2	3	561.551	0.397	1	30		KCEFHL
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@]4(C(=O)[O-])C(C)(C)O)nc3)NC(=O)[N-]C1=O)C2	ZINC000096173632	562791490	/nfs/dbraw/zinc/79/14/90/562791490.db2.gz	NFTZFUZHJUXHQR-IZLXSDGUSA-N	-2	3	561.551	0.397	1	30		KCEFHL
CN(C)c1cc(NC(=O)CNCc2ccccn2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100016957	562806117	/nfs/dbraw/zinc/80/61/17/562806117.db2.gz	RZLNVAZBTMDQSX-QEAFWGBKSA-N	-2	3	620.663	0.153	1	30		KCEFHL
CN(C)c1cc(NC(=O)CNCc2ccccn2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100016960	562806141	/nfs/dbraw/zinc/80/61/41/562806141.db2.gz	RZLNVAZBTMDQSX-HSHSVZRESA-N	-2	3	620.663	0.153	1	30		KCEFHL
CN(C)c1cc(NC(=O)CNCc2ccccn2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100016965	562806126	/nfs/dbraw/zinc/80/61/26/562806126.db2.gz	RZLNVAZBTMDQSX-AYVLLITBSA-N	-2	3	620.663	0.153	1	30		KCEFHL
CN(C)c1cc(NC(=O)CNCc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100016970	562806155	/nfs/dbraw/zinc/80/61/55/562806155.db2.gz	RZLNVAZBTMDQSX-IRBJOYOSSA-N	-2	3	620.663	0.153	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754132	562807403	/nfs/dbraw/zinc/80/74/03/562807403.db2.gz	UOXCZKZLFAZKJN-XKZJRHFXSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754132	562807402	/nfs/dbraw/zinc/80/74/02/562807402.db2.gz	UOXCZKZLFAZKJN-XKZJRHFXSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754137	562807362	/nfs/dbraw/zinc/80/73/62/562807362.db2.gz	UOXCZKZLFAZKJN-KVQNNLNTSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754137	562807361	/nfs/dbraw/zinc/80/73/61/562807361.db2.gz	UOXCZKZLFAZKJN-KVQNNLNTSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754143	562807352	/nfs/dbraw/zinc/80/73/52/562807352.db2.gz	UOXCZKZLFAZKJN-UNYFSSILSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754143	562807351	/nfs/dbraw/zinc/80/73/51/562807351.db2.gz	UOXCZKZLFAZKJN-UNYFSSILSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754148	562807387	/nfs/dbraw/zinc/80/73/87/562807387.db2.gz	UOXCZKZLFAZKJN-UGTLXUGVSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754148	562807386	/nfs/dbraw/zinc/80/73/86/562807386.db2.gz	UOXCZKZLFAZKJN-UGTLXUGVSA-N	-2	3	504.561	0.386	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754153	562807418	/nfs/dbraw/zinc/80/74/18/562807418.db2.gz	PZDIQVQQLPUURG-MEAWFWQYSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754153	562807417	/nfs/dbraw/zinc/80/74/17/562807417.db2.gz	PZDIQVQQLPUURG-MEAWFWQYSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754158	562807445	/nfs/dbraw/zinc/80/74/45/562807445.db2.gz	PZDIQVQQLPUURG-ZDNRGFNQSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754158	562807444	/nfs/dbraw/zinc/80/74/44/562807444.db2.gz	PZDIQVQQLPUURG-ZDNRGFNQSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754163	562807529	/nfs/dbraw/zinc/80/75/29/562807529.db2.gz	PZDIQVQQLPUURG-QMANMTJXSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754163	562807528	/nfs/dbraw/zinc/80/75/28/562807528.db2.gz	PZDIQVQQLPUURG-QMANMTJXSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754171	562807468	/nfs/dbraw/zinc/80/74/68/562807468.db2.gz	PZDIQVQQLPUURG-KZBOSCHZSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CC(C)SC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754171	562807467	/nfs/dbraw/zinc/80/74/67/562807467.db2.gz	PZDIQVQQLPUURG-KZBOSCHZSA-N	-2	3	518.588	0.774	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754345	562807632	/nfs/dbraw/zinc/80/76/32/562807632.db2.gz	KPKROMWIJQZOIM-MEAWFWQYSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000100754345	562807631	/nfs/dbraw/zinc/80/76/31/562807631.db2.gz	KPKROMWIJQZOIM-MEAWFWQYSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754350	562807595	/nfs/dbraw/zinc/80/75/95/562807595.db2.gz	KPKROMWIJQZOIM-ZDNRGFNQSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000100754350	562807594	/nfs/dbraw/zinc/80/75/94/562807594.db2.gz	KPKROMWIJQZOIM-ZDNRGFNQSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754355	562807572	/nfs/dbraw/zinc/80/75/72/562807572.db2.gz	KPKROMWIJQZOIM-QMANMTJXSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000100754355	562807571	/nfs/dbraw/zinc/80/75/71/562807571.db2.gz	KPKROMWIJQZOIM-QMANMTJXSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754357	562807576	/nfs/dbraw/zinc/80/75/76/562807576.db2.gz	KPKROMWIJQZOIM-KZBOSCHZSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000100754357	562807575	/nfs/dbraw/zinc/80/75/75/562807575.db2.gz	KPKROMWIJQZOIM-KZBOSCHZSA-N	-2	3	518.588	0.776	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788579	562807917	/nfs/dbraw/zinc/80/79/17/562807917.db2.gz	WAUWSWFWQJNRBC-AXFQPOKPSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788579	562807916	/nfs/dbraw/zinc/80/79/16/562807916.db2.gz	WAUWSWFWQJNRBC-AXFQPOKPSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788580	562807899	/nfs/dbraw/zinc/80/78/99/562807899.db2.gz	WAUWSWFWQJNRBC-UAGKTBOXSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788580	562807898	/nfs/dbraw/zinc/80/78/98/562807898.db2.gz	WAUWSWFWQJNRBC-UAGKTBOXSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788582	562807878	/nfs/dbraw/zinc/80/78/78/562807878.db2.gz	WAUWSWFWQJNRBC-OKYWTRNGSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788582	562807877	/nfs/dbraw/zinc/80/78/77/562807877.db2.gz	WAUWSWFWQJNRBC-OKYWTRNGSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788583	562807993	/nfs/dbraw/zinc/80/79/93/562807993.db2.gz	WAUWSWFWQJNRBC-WOTXACPJSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100788583	562807992	/nfs/dbraw/zinc/80/79/92/562807992.db2.gz	WAUWSWFWQJNRBC-WOTXACPJSA-N	-2	3	583.642	0.064	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@H]3C[C@@H]12	ZINC000100805959	562808077	/nfs/dbraw/zinc/80/80/77/562808077.db2.gz	BMDFMGNEMLYTBR-AYYJOUFOSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@H]3C[C@@H]12	ZINC000100805959	562808076	/nfs/dbraw/zinc/80/80/76/562808076.db2.gz	BMDFMGNEMLYTBR-AYYJOUFOSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@H]3C[C@H]12	ZINC000100805962	562808080	/nfs/dbraw/zinc/80/80/80/562808080.db2.gz	BMDFMGNEMLYTBR-PSUMMPEMSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@H]3C[C@H]12	ZINC000100805962	562808079	/nfs/dbraw/zinc/80/80/79/562808079.db2.gz	BMDFMGNEMLYTBR-PSUMMPEMSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@@H]3C[C@@H]12	ZINC000100805963	562808072	/nfs/dbraw/zinc/80/80/72/562808072.db2.gz	BMDFMGNEMLYTBR-SLYCDPRLSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@@H]3C[C@@H]12	ZINC000100805963	562808071	/nfs/dbraw/zinc/80/80/71/562808071.db2.gz	BMDFMGNEMLYTBR-SLYCDPRLSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@@H]3C[C@H]12	ZINC000100805967	562808068	/nfs/dbraw/zinc/80/80/68/562808068.db2.gz	BMDFMGNEMLYTBR-WIHVLFRNSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)cc(I)c4C[C@@H]3C[C@H]12	ZINC000100805967	562808067	/nfs/dbraw/zinc/80/80/67/562808067.db2.gz	BMDFMGNEMLYTBR-WIHVLFRNSA-N	-2	3	555.325	0.151	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806842	562808093	/nfs/dbraw/zinc/80/80/93/562808093.db2.gz	UCVNHXHUKZSICL-XMTOUCADSA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806842	562808092	/nfs/dbraw/zinc/80/80/92/562808092.db2.gz	UCVNHXHUKZSICL-XMTOUCADSA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806843	562808055	/nfs/dbraw/zinc/80/80/55/562808055.db2.gz	UCVNHXHUKZSICL-XEYSTTSPSA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806843	562808054	/nfs/dbraw/zinc/80/80/54/562808054.db2.gz	UCVNHXHUKZSICL-XEYSTTSPSA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806845	562808064	/nfs/dbraw/zinc/80/80/64/562808064.db2.gz	UCVNHXHUKZSICL-CWFCVSJASA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806845	562808063	/nfs/dbraw/zinc/80/80/63/562808063.db2.gz	UCVNHXHUKZSICL-CWFCVSJASA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806846	562808084	/nfs/dbraw/zinc/80/80/84/562808084.db2.gz	UCVNHXHUKZSICL-CQYRGEEPSA-N	-2	3	528.562	0.379	1	30		KCEFHL
CCN(CC)c1cc(NC=O)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100806846	562808083	/nfs/dbraw/zinc/80/80/83/562808083.db2.gz	UCVNHXHUKZSICL-CQYRGEEPSA-N	-2	3	528.562	0.379	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100867725	562808319	/nfs/dbraw/zinc/80/83/19/562808319.db2.gz	SNMKEEKNQCMENE-NJVQZZDUSA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100867725	562808318	/nfs/dbraw/zinc/80/83/18/562808318.db2.gz	SNMKEEKNQCMENE-NJVQZZDUSA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100867726	562808297	/nfs/dbraw/zinc/80/82/97/562808297.db2.gz	SNMKEEKNQCMENE-UCZSALTESA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]1[C@H]2C	ZINC000100867726	562808296	/nfs/dbraw/zinc/80/82/96/562808296.db2.gz	SNMKEEKNQCMENE-UCZSALTESA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100867727	562808311	/nfs/dbraw/zinc/80/83/11/562808311.db2.gz	SNMKEEKNQCMENE-LDJCAIMCSA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100867727	562808310	/nfs/dbraw/zinc/80/83/10/562808310.db2.gz	SNMKEEKNQCMENE-LDJCAIMCSA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100867728	562808305	/nfs/dbraw/zinc/80/83/05/562808305.db2.gz	SNMKEEKNQCMENE-XQSDHXOSSA-N	-2	3	529.546	0.247	1	30		KCEFHL
CC(C)C(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000100867728	562808304	/nfs/dbraw/zinc/80/83/04/562808304.db2.gz	SNMKEEKNQCMENE-XQSDHXOSSA-N	-2	3	529.546	0.247	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036483	562808873	/nfs/dbraw/zinc/80/88/73/562808873.db2.gz	NOATVLJKBKPKSY-GBOINDHRSA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036483	562808872	/nfs/dbraw/zinc/80/88/72/562808872.db2.gz	NOATVLJKBKPKSY-GBOINDHRSA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036485	562808856	/nfs/dbraw/zinc/80/88/56/562808856.db2.gz	NOATVLJKBKPKSY-ATFCVKEKSA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036485	562808855	/nfs/dbraw/zinc/80/88/55/562808855.db2.gz	NOATVLJKBKPKSY-ATFCVKEKSA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036486	562808848	/nfs/dbraw/zinc/80/88/48/562808848.db2.gz	NOATVLJKBKPKSY-HOTRLIPVSA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036486	562808847	/nfs/dbraw/zinc/80/88/47/562808847.db2.gz	NOATVLJKBKPKSY-HOTRLIPVSA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036488	562808864	/nfs/dbraw/zinc/80/88/64/562808864.db2.gz	NOATVLJKBKPKSY-LLESYXQASA-N	-3	3	612.661	0.831	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2ccccc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101036488	562808863	/nfs/dbraw/zinc/80/88/63/562808863.db2.gz	NOATVLJKBKPKSY-LLESYXQASA-N	-3	3	612.661	0.831	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151260	562809533	/nfs/dbraw/zinc/80/95/33/562809533.db2.gz	BGCCYPPGPUDFID-YDHSIQNHSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151260	562809532	/nfs/dbraw/zinc/80/95/32/562809532.db2.gz	BGCCYPPGPUDFID-YDHSIQNHSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151261	562809508	/nfs/dbraw/zinc/80/95/08/562809508.db2.gz	BGCCYPPGPUDFID-PTBBOXMLSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151261	562809507	/nfs/dbraw/zinc/80/95/07/562809507.db2.gz	BGCCYPPGPUDFID-PTBBOXMLSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151263	562809492	/nfs/dbraw/zinc/80/94/92/562809492.db2.gz	BGCCYPPGPUDFID-PNPVHGILSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151263	562809491	/nfs/dbraw/zinc/80/94/91/562809491.db2.gz	BGCCYPPGPUDFID-PNPVHGILSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151265	562809498	/nfs/dbraw/zinc/80/94/98/562809498.db2.gz	BGCCYPPGPUDFID-LKRFUCJGSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CCN(CC)c1cc(NC(C)=O)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101151265	562809497	/nfs/dbraw/zinc/80/94/97/562809497.db2.gz	BGCCYPPGPUDFID-LKRFUCJGSA-N	-2	3	542.589	0.769	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186682	562809753	/nfs/dbraw/zinc/80/97/53/562809753.db2.gz	VUKNISGQKWSNIG-AXFQPOKPSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186682	562809752	/nfs/dbraw/zinc/80/97/52/562809752.db2.gz	VUKNISGQKWSNIG-AXFQPOKPSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186685	562809756	/nfs/dbraw/zinc/80/97/56/562809756.db2.gz	VUKNISGQKWSNIG-UAGKTBOXSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186685	562809755	/nfs/dbraw/zinc/80/97/55/562809755.db2.gz	VUKNISGQKWSNIG-UAGKTBOXSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186688	562809769	/nfs/dbraw/zinc/80/97/69/562809769.db2.gz	VUKNISGQKWSNIG-OKYWTRNGSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186688	562809768	/nfs/dbraw/zinc/80/97/68/562809768.db2.gz	VUKNISGQKWSNIG-OKYWTRNGSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186692	562809759	/nfs/dbraw/zinc/80/97/59/562809759.db2.gz	VUKNISGQKWSNIG-WOTXACPJSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCSCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101186692	562809758	/nfs/dbraw/zinc/80/97/58/562809758.db2.gz	VUKNISGQKWSNIG-WOTXACPJSA-N	-2	3	615.709	0.017	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194485	562809948	/nfs/dbraw/zinc/80/99/48/562809948.db2.gz	FQDPUDFXYSIARF-ACRCKWAZSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194485	562809947	/nfs/dbraw/zinc/80/99/47/562809947.db2.gz	FQDPUDFXYSIARF-ACRCKWAZSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194488	562809970	/nfs/dbraw/zinc/80/99/70/562809970.db2.gz	FQDPUDFXYSIARF-QECBPRTPSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194488	562809969	/nfs/dbraw/zinc/80/99/69/562809969.db2.gz	FQDPUDFXYSIARF-QECBPRTPSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194490	562809960	/nfs/dbraw/zinc/80/99/60/562809960.db2.gz	FQDPUDFXYSIARF-IKQIJGONSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194490	562809959	/nfs/dbraw/zinc/80/99/59/562809959.db2.gz	FQDPUDFXYSIARF-IKQIJGONSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194494	562809952	/nfs/dbraw/zinc/80/99/52/562809952.db2.gz	FQDPUDFXYSIARF-CAEULZPPSA-N	-2	3	597.669	0.454	1	30		KCEFHL
CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101194494	562809951	/nfs/dbraw/zinc/80/99/51/562809951.db2.gz	FQDPUDFXYSIARF-CAEULZPPSA-N	-2	3	597.669	0.454	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000101271794	562810124	/nfs/dbraw/zinc/81/01/24/562810124.db2.gz	OOWJRWQIPNFVDT-UFUGCNIASA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000101271794	562810123	/nfs/dbraw/zinc/81/01/23/562810123.db2.gz	OOWJRWQIPNFVDT-UFUGCNIASA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000101271795	562810112	/nfs/dbraw/zinc/81/01/12/562810112.db2.gz	OOWJRWQIPNFVDT-QMTMLYAGSA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000101271795	562810111	/nfs/dbraw/zinc/81/01/11/562810111.db2.gz	OOWJRWQIPNFVDT-QMTMLYAGSA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000101271796	562810095	/nfs/dbraw/zinc/81/00/95/562810095.db2.gz	OOWJRWQIPNFVDT-IKESZBAYSA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000101271796	562810094	/nfs/dbraw/zinc/81/00/94/562810094.db2.gz	OOWJRWQIPNFVDT-IKESZBAYSA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000101271797	562810099	/nfs/dbraw/zinc/81/00/99/562810099.db2.gz	OOWJRWQIPNFVDT-IETKXLQSSA-N	-2	3	584.626	0.077	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)CN3CCCCC3)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000101271797	562810098	/nfs/dbraw/zinc/81/00/98/562810098.db2.gz	OOWJRWQIPNFVDT-IETKXLQSSA-N	-2	3	584.626	0.077	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101377163	562810495	/nfs/dbraw/zinc/81/04/95/562810495.db2.gz	MXRQIJFAHYXQPW-WXJIZGHZSA-N	-3	3	618.690	0.892	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101377163	562810494	/nfs/dbraw/zinc/81/04/94/562810494.db2.gz	MXRQIJFAHYXQPW-WXJIZGHZSA-N	-3	3	618.690	0.892	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101377166	562810489	/nfs/dbraw/zinc/81/04/89/562810489.db2.gz	MXRQIJFAHYXQPW-SSIBWCELSA-N	-3	3	618.690	0.892	1	30		KCEFHL
CN(C)c1cc([N-]S(=O)(=O)c2cccs2)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101377166	562810488	/nfs/dbraw/zinc/81/04/88/562810488.db2.gz	MXRQIJFAHYXQPW-SSIBWCELSA-N	-3	3	618.690	0.892	1	30		KCEFHL
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CCN(CC)c1cc(NC(=O)CN(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101758483	562812098	/nfs/dbraw/zinc/81/20/98/562812098.db2.gz	DGAQWBGUCJJRJA-WOTXACPJSA-N	-2	3	585.658	0.310	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767106	562812129	/nfs/dbraw/zinc/81/21/29/562812129.db2.gz	ISDBIGNADBFBSP-FNIINHEVSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767106	562812128	/nfs/dbraw/zinc/81/21/28/562812128.db2.gz	ISDBIGNADBFBSP-FNIINHEVSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767114	562812108	/nfs/dbraw/zinc/81/21/08/562812108.db2.gz	ISDBIGNADBFBSP-GSFHAFSHSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767114	562812107	/nfs/dbraw/zinc/81/21/07/562812107.db2.gz	ISDBIGNADBFBSP-GSFHAFSHSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767119	562812146	/nfs/dbraw/zinc/81/21/46/562812146.db2.gz	ISDBIGNADBFBSP-OXLSRCBUSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767119	562812145	/nfs/dbraw/zinc/81/21/45/562812145.db2.gz	ISDBIGNADBFBSP-OXLSRCBUSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767124	562812123	/nfs/dbraw/zinc/81/21/23/562812123.db2.gz	ISDBIGNADBFBSP-LTIXMIGUSA-N	-2	3	500.552	0.392	1	30		KCEFHL
CCN(CC)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101767124	562812122	/nfs/dbraw/zinc/81/21/22/562812122.db2.gz	ISDBIGNADBFBSP-LTIXMIGUSA-N	-2	3	500.552	0.392	1	30		KCEFHL
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5/C=N/[O-])noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145679015	562837437	/nfs/dbraw/zinc/83/74/37/562837437.db2.gz	UYAKGQQGFVNOOU-NZEFXVQXSA-N	-2	3	516.442	0.643	1	30		KCEFHL
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4[O-])C(=O)[C@]4(O)[C@H]6C[C@@H](C)[C@@H](O)[C@]4(O5)C(=O)O6)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@@H]2O	ZINC000150362252	291660768	/nfs/dbraw/zinc/66/07/68/291660768.db2.gz	ZDFMCIIBGIKWCG-SEFRELKWSA-N	-2	3	624.551	0.836	1	30	biogenic,in-vitro	KCEFHL
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CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]4C[C@@H]2C3)s1	ZINC000150545021	562844366	/nfs/dbraw/zinc/84/43/66/562844366.db2.gz	BZSWDLFLVNICSO-LFVHFPGQSA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]4C[C@H]2C3)s1	ZINC000150545025	562844360	/nfs/dbraw/zinc/84/43/60/562844360.db2.gz	BZSWDLFLVNICSO-IRXAIPMHSA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]4C[C@H]2C3)s1	ZINC000150545025	562844359	/nfs/dbraw/zinc/84/43/59/562844359.db2.gz	BZSWDLFLVNICSO-IRXAIPMHSA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)s1	ZINC000150545029	562844397	/nfs/dbraw/zinc/84/43/97/562844397.db2.gz	BZSWDLFLVNICSO-LPVWHBIISA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)s1	ZINC000150545029	562844396	/nfs/dbraw/zinc/84/43/96/562844396.db2.gz	BZSWDLFLVNICSO-LPVWHBIISA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]4C[C@H]2C3)s1	ZINC000150545033	562844394	/nfs/dbraw/zinc/84/43/94/562844394.db2.gz	BZSWDLFLVNICSO-RUTMPCBXSA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc(N(C)C)c3c(c2O)C([O-])=C2C(=O)[C@]4(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@H]2C3)s1	ZINC000150545033	562844393	/nfs/dbraw/zinc/84/43/93/562844393.db2.gz	BZSWDLFLVNICSO-RUTMPCBXSA-N	-3	3	690.757	0.554	1	30		KCEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[n-]c4cc([O-])c(O)cc4c3=O)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150598197	562846803	/nfs/dbraw/zinc/84/68/03/562846803.db2.gz	IRHJLVVTSXKRQJ-NOTHYVFQSA-N	-4	3	687.669	0.143	1	30		KCEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[n-]c4cc([O-])c(O)cc4c3=O)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000150598201	562846820	/nfs/dbraw/zinc/84/68/20/562846820.db2.gz	IRHJLVVTSXKRQJ-AVVCHQLBSA-N	-4	3	687.669	0.143	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000150611761	562848524	/nfs/dbraw/zinc/84/85/24/562848524.db2.gz	KKHQKUMQXCGIGX-FTEMKECZSA-N	-2	3	634.686	0.764	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000150611761	562848523	/nfs/dbraw/zinc/84/85/23/562848523.db2.gz	KKHQKUMQXCGIGX-FTEMKECZSA-N	-2	3	634.686	0.764	1	30		KCEFHL
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C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000150611767	562848527	/nfs/dbraw/zinc/84/85/27/562848527.db2.gz	KKHQKUMQXCGIGX-LOVDWHEKSA-N	-2	3	634.686	0.764	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000150611770	562848509	/nfs/dbraw/zinc/84/85/09/562848509.db2.gz	KKHQKUMQXCGIGX-PHGNNPJVSA-N	-2	3	634.686	0.764	1	30		KCEFHL
C[C@H]1c2ccc(NC(=O)[C@H](Cc3ccccc3)N(C)C)c(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000150611770	562848508	/nfs/dbraw/zinc/84/85/08/562848508.db2.gz	KKHQKUMQXCGIGX-PHGNNPJVSA-N	-2	3	634.686	0.764	1	30		KCEFHL
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(NCc4nccc(=O)[n-]4)cc3OC)NC(=O)[N-]C1=O)C2	ZINC000167641839	562851027	/nfs/dbraw/zinc/85/10/27/562851027.db2.gz	JRFQESPJRPNADM-AREMUKBSSA-N	-2	3	529.513	0.792	1	30		KCEFHL
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(=[NH2+])[N-]C(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000169330085	562858632	/nfs/dbraw/zinc/85/86/32/562858632.db2.gz	CPFNFYWONDKHRN-VEBUABNOSA-N	-2	3	689.811	0.223	1	30		KCEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)[C@@H](C)C3)c(F)c21	ZINC000169362704	562864285	/nfs/dbraw/zinc/86/42/85/562864285.db2.gz	MRLRXDAAJUBNKX-DVQFCSAFSA-N	-3	3	823.803	0.867	1	30		KCEFHL
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@]5(O)C(=O)C6=C([O-])c7c(O)cccc7[C@@](C)(O)[C@H]6[C@H](O)[C@H]5[C@H](N(C)C)C4=O)[C@@H](C)C3)c(F)c21	ZINC000169362704	562864284	/nfs/dbraw/zinc/86/42/84/562864284.db2.gz	MRLRXDAAJUBNKX-DVQFCSAFSA-N	-3	3	823.803	0.867	1	30		KCEFHL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@H](N(C)C)[C@@H]3C[C@@H]4C(=C([O-])c5c(O)cccc5[C@@]4(C)O)C(=O)[C@@]3(O)C2=O)cc1	ZINC000169363214	562864315	/nfs/dbraw/zinc/86/43/15/562864315.db2.gz	VXEGBVZEEOLNNU-HNSVNCSOSA-N	-3	3	670.697	0.311	1	30		KCEFHL
CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@]3(O)C(=O)C4=C([O-])c5c(O)cccc5[C@@](C)(O)[C@@H]4C[C@H]3[C@@H](N(C)C)C2=O)cc1	ZINC000169363214	562864314	/nfs/dbraw/zinc/86/43/14/562864314.db2.gz	VXEGBVZEEOLNNU-HNSVNCSOSA-N	-3	3	670.697	0.311	1	30		KCEFHL
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]1CP(=O)([O-])[O-]	ZINC000197688160	574419698	/nfs/dbraw/zinc/41/96/98/574419698.db2.gz	YHRBHCTXYJGORE-RUVWFLGRSA-N	-4	3	887.736	0.893	1	30	endogenous,in-man	KCEFHL
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]1CP(=O)([O-])[O-]	ZINC000230025013	574420175	/nfs/dbraw/zinc/42/01/75/574420175.db2.gz	YHRBHCTXYJGORE-ICHQUJACSA-N	-4	3	887.736	0.893	1	30	endogenous,in-vitro	KCEFHL
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]1CP(=O)([O-])[O-]	ZINC000230025021	574420158	/nfs/dbraw/zinc/42/01/58/574420158.db2.gz	YHRBHCTXYJGORE-XXVWBLOUSA-N	-4	3	887.736	0.893	1	30	endogenous,in-man	KCEFHL
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	574049147	/nfs/dbraw/zinc/04/91/47/574049147.db2.gz	FAFRRYBYQKPKSY-DYUUWOMYSA-N	-3	3	789.239	0.510	1	30	endogenous,in-man	KCEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCC(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000299863959	562893994	/nfs/dbraw/zinc/89/39/94/562893994.db2.gz	QOFBBEQAYYIXPI-SFHVURJKSA-N	-2	3	583.606	0.855	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCNCC(F)F)CN5	ZINC000473165468	562903002	/nfs/dbraw/zinc/90/30/02/562903002.db2.gz	CKWYSJITLXJURD-AWJRKKEFSA-N	-2	3	635.640	0.903	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCNCC(F)F)CN5	ZINC000473165468	562903001	/nfs/dbraw/zinc/90/30/01/562903001.db2.gz	CKWYSJITLXJURD-AWJRKKEFSA-N	-2	3	635.640	0.903	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCO)CN5	ZINC000473168191	562903107	/nfs/dbraw/zinc/90/31/07/562903107.db2.gz	KWNKQJLQJZKIAY-GFXBZGKSSA-N	-2	3	572.590	0.041	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCO)CN5	ZINC000473168191	562903106	/nfs/dbraw/zinc/90/31/06/562903106.db2.gz	KWNKQJLQJZKIAY-GFXBZGKSSA-N	-2	3	572.590	0.041	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5	ZINC000473168845	562903071	/nfs/dbraw/zinc/90/30/71/562903071.db2.gz	LNDONBDPMVDPMX-YHKBGMCCSA-N	-2	3	542.564	0.678	1	30		KCEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5	ZINC000473168845	562903070	/nfs/dbraw/zinc/90/30/70/562903070.db2.gz	LNDONBDPMVDPMX-YHKBGMCCSA-N	-2	3	542.564	0.678	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170690	562903188	/nfs/dbraw/zinc/90/31/88/562903188.db2.gz	QWLFBHGOMVRBIV-AQMQKVGBSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170690	562903187	/nfs/dbraw/zinc/90/31/87/562903187.db2.gz	QWLFBHGOMVRBIV-AQMQKVGBSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170691	562903209	/nfs/dbraw/zinc/90/32/09/562903209.db2.gz	QWLFBHGOMVRBIV-OJPPGFLYSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170691	562903208	/nfs/dbraw/zinc/90/32/08/562903208.db2.gz	QWLFBHGOMVRBIV-OJPPGFLYSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170693	562903195	/nfs/dbraw/zinc/90/31/95/562903195.db2.gz	QWLFBHGOMVRBIV-UXPYXVMQSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170693	562903194	/nfs/dbraw/zinc/90/31/94/562903194.db2.gz	QWLFBHGOMVRBIV-UXPYXVMQSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170694	562903171	/nfs/dbraw/zinc/90/31/71/562903171.db2.gz	QWLFBHGOMVRBIV-VDVQTAJWSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CC(=O)N(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473170694	562903170	/nfs/dbraw/zinc/90/31/70/562903170.db2.gz	QWLFBHGOMVRBIV-VDVQTAJWSA-N	-2	3	627.670	0.527	1	30		KCEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000008674215	561706637	/nfs/dbraw/zinc/70/66/37/561706637.db2.gz	YEHCEZXUSLIKDU-IAHYZSEUSA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000008674215	561706635	/nfs/dbraw/zinc/70/66/35/561706635.db2.gz	YEHCEZXUSLIKDU-IAHYZSEUSA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000008674216	561706688	/nfs/dbraw/zinc/70/66/88/561706688.db2.gz	YEHCEZXUSLIKDU-BQIMIKSESA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000008674216	561706686	/nfs/dbraw/zinc/70/66/86/561706686.db2.gz	YEHCEZXUSLIKDU-BQIMIKSESA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000008674217	561706606	/nfs/dbraw/zinc/70/66/06/561706606.db2.gz	YEHCEZXUSLIKDU-GCGSLHGVSA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000008674217	561706604	/nfs/dbraw/zinc/70/66/04/561706604.db2.gz	YEHCEZXUSLIKDU-GCGSLHGVSA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000008674218	561706671	/nfs/dbraw/zinc/70/66/71/561706671.db2.gz	YEHCEZXUSLIKDU-XCAKVQAMSA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000008674218	561706669	/nfs/dbraw/zinc/70/66/69/561706669.db2.gz	YEHCEZXUSLIKDU-XCAKVQAMSA-N	-2	3	527.574	0.470	3	30	investigational	KCEFHL