smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OCCOC)ccn2)cc1 ZINC000049933042 541107737 /nfs/dbraw/zinc/10/77/37/541107737.db2.gz CSFMYMIHKKPMPF-NFYUYZAESA-N -2 0 676.832 7.860 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1 ZINC000049933052 541107765 /nfs/dbraw/zinc/10/77/65/541107765.db2.gz SPTAXSFFLMLIAF-HWNQJZBBSA-N -2 0 700.776 8.776 1 30 KKEFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013834870 561734239 /nfs/dbraw/zinc/73/42/39/561734239.db2.gz OFDIKOOMKZNYSX-DIQXHVEDSA-N -2 0 510.671 5.852 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000025971820 561763257 /nfs/dbraw/zinc/76/32/57/561763257.db2.gz WKVXFEVSMIHJMV-WRFMNRASSA-N -2 0 584.838 8.141 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026404482 561789454 /nfs/dbraw/zinc/78/94/54/561789454.db2.gz HHYNSLYWCJJEHR-KDYSTLNUSA-N -2 0 657.859 5.494 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000027987180 561892330 /nfs/dbraw/zinc/89/23/30/561892330.db2.gz XHZHMNLFNUGHTN-HKBQPEDESA-N -2 0 615.839 7.697 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462561 561925540 /nfs/dbraw/zinc/92/55/40/561925540.db2.gz MFSBODFLFYAJJW-SAIUNTKASA-N -2 0 582.561 5.541 1 30 KKEFRL CCCCCCCCCCCOc1ccc(OC)cc1C(SCCC(=O)[O-])SCCC(=O)[O-] ZINC000036189938 562050979 /nfs/dbraw/zinc/05/09/79/562050979.db2.gz IYWIRJBMFCOWHN-UHFFFAOYSA-N -2 0 500.723 7.019 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2c(F)cc(C(=O)[O-])cc2F)c1C(=O)[O-] ZINC000037858520 562062054 /nfs/dbraw/zinc/06/20/54/562062054.db2.gz TWAGEXXZZRFLMR-UHFFFAOYSA-N -2 0 543.607 7.499 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2[N+](=O)[O-])c1C(=O)[O-] ZINC000037858519 562062083 /nfs/dbraw/zinc/06/20/83/562062083.db2.gz PWJPDKQGVHOCNB-UHFFFAOYSA-N -2 0 552.624 7.129 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043409367 562648300 /nfs/dbraw/zinc/64/83/00/562648300.db2.gz NISMBPCJLZZSSI-HSTRFSMOSA-N -2 0 585.826 6.439 1 30 KKEFRL CCCCCCCc1cccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])c1 ZINC000043426953 562648451 /nfs/dbraw/zinc/64/84/51/562648451.db2.gz POMFTSKLLWNXOU-QKWYPEQYSA-N -2 0 542.738 6.923 1 30 KKEFRL CCCCCCCCCCOc1cccc(OCCCCCC(=O)N(Cc2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)c1 ZINC000043543891 562649515 /nfs/dbraw/zinc/64/95/15/562649515.db2.gz KKHBYKOTZMTFDC-UHFFFAOYSA-N -2 0 617.783 8.775 1 30 KKEFRL CCCCCCCCCCN(CCCCCCCCCC)C(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587254 562650004 /nfs/dbraw/zinc/65/00/04/562650004.db2.gz DNYHTOQXBXKPBD-UHFFFAOYSA-N -3 0 570.812 7.613 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](O)C(F)(F)P(=O)([O-])[O-])[C@@H](O)c1ccccc1 ZINC000043664057 562650708 /nfs/dbraw/zinc/65/07/08/562650708.db2.gz NNYZCEWUWOMKDC-KWXIBIRDSA-N -2 0 563.663 6.598 1 30 KKEFRL CCCCCCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(OP(=O)([O-])[O-])cc2)cc1 ZINC000044005249 562651437 /nfs/dbraw/zinc/65/14/37/562651437.db2.gz HYGKLTJXAYIJTK-UHFFFAOYSA-N -2 0 504.560 6.996 1 30 KKEFRL CCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2ccccc2)cc1OC ZINC000044280487 562652835 /nfs/dbraw/zinc/65/28/35/562652835.db2.gz IYXFVJWYBVLEHK-CCFHIKDMSA-N -2 0 582.675 5.562 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)COCC(=O)[O-] ZINC000044305838 562653606 /nfs/dbraw/zinc/65/36/06/562653606.db2.gz MFSUANDMIZGTPM-WBXJDKIVSA-N -2 0 586.766 6.065 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)c1cccc(C(=O)[O-])c1 ZINC000044350748 562654343 /nfs/dbraw/zinc/65/43/43/562654343.db2.gz YPCQLEZFKYLUGD-PZPBRRGHSA-N -2 0 618.811 7.976 1 30 KKEFRL CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)[O-])on4)cc3)nc2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000049735217 562673427 /nfs/dbraw/zinc/67/34/27/562673427.db2.gz SQVCIBUXKIRMJS-CTVDDJEBSA-N -2 0 714.863 9.912 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)Cc1ccc(CC(=O)[O-])cc1 ZINC000049823171 562687052 /nfs/dbraw/zinc/68/70/52/562687052.db2.gz AKNZJVAPIDWPLW-DBVANDPJSA-N -2 0 646.865 7.833 1 30 KKEFRL C=C(C)C(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C ZINC000049823174 562687070 /nfs/dbraw/zinc/68/70/70/562687070.db2.gz DETNYAODLCRBJF-GJYKSIEDSA-N -3 0 742.972 5.365 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000071296614 562717594 /nfs/dbraw/zinc/71/75/94/562717594.db2.gz XBXGLIAWVAWGPC-UHFFFAOYSA-N -3 0 584.839 8.051 1 30 KKEFRL COc1cc([O-])c(C(=O)/C=C/c2ccc(OC)c(-c3cc(/C=C/C(=O)c4c([O-])cc(OC)cc4OC)ccc3OC)c2)c(OC)c1 ZINC000071334791 562719653 /nfs/dbraw/zinc/71/96/53/562719653.db2.gz HACAABZTWQNIFA-MKICQXMISA-N -2 0 626.658 6.609 1 30 KKEFRL Cc1cccc(CNC(=O)c2c([O-])c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c([O-])c4C(=O)NCc4cccc(C)c4)C2=O)C3=O)c1 ZINC000072147593 562729684 /nfs/dbraw/zinc/72/96/84/562729684.db2.gz BCCRNSHKDFXKOS-UHFFFAOYSA-N -2 0 700.700 5.077 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=C(CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000095544666 562757767 /nfs/dbraw/zinc/75/77/67/562757767.db2.gz YTFOXGDRBMEHLX-DHUJRADRSA-N -2 0 773.015 7.881 1 30 KKEFRL COc1c(Br)cc(/C=C2\OC(=O)C(C(=O)c3cc(Br)c([O-])c(Br)c3)=C2c2ccc([O-])c(Br)c2)cc1Br ZINC000095558128 562762362 /nfs/dbraw/zinc/76/23/62/562762362.db2.gz UIMMZOZDZSRXGB-SWNXQHNESA-N -2 0 808.893 8.153 1 30 KKEFRL CCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095594277 562776432 /nfs/dbraw/zinc/77/64/32/562776432.db2.gz ZXELAWCBTKCDJQ-HHZTUQFASA-N -3 0 645.834 6.698 1 30 KKEFRL CCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095594276 562776443 /nfs/dbraw/zinc/77/64/43/562776443.db2.gz ZXELAWCBTKCDJQ-LZTMJGKESA-N -3 0 645.834 6.698 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000150339935 562843152 /nfs/dbraw/zinc/84/31/52/562843152.db2.gz QBTROWHSMGZXCV-JCCINKGTSA-N -3 0 784.896 5.318 1 30 in-vitro KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000150339897 562843158 /nfs/dbraw/zinc/84/31/58/562843158.db2.gz JJAXJXFYWFJTKF-ABPBKSHOSA-N -3 0 828.905 5.455 1 30 in-vitro KKEFRL N#Cc1c(=O)nc(SCc2ccc(CSc3nc(-c4ccc(Br)cc4)c(C#N)c(=O)[n-]3)cc2)[n-]c1-c1ccc(Br)cc1 ZINC000150557474 562844779 /nfs/dbraw/zinc/84/47/79/562844779.db2.gz RDISRKWILNSFBY-QHCPKHFHSA-N -2 0 718.456 6.884 1 30 KKEFRL CC[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574550 562845254 /nfs/dbraw/zinc/84/52/54/562845254.db2.gz KGALAHFZYSZLDQ-SFLJLTPASA-N -2 0 748.883 7.943 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2c(c(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)ccc2F)n1CCCC(=O)[O-] ZINC000164852928 562849797 /nfs/dbraw/zinc/84/97/97/562849797.db2.gz HOXJOAWSVADHMC-UHFFFAOYSA-N -2 0 641.633 7.719 1 30 KKEFRL Cc1cc(C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])C=C2)ccc1N ZINC000169331541 562859026 /nfs/dbraw/zinc/85/90/26/562859026.db2.gz YYFKIDWHGHKVRF-UHFFFAOYSA-N -2 0 693.781 5.762 1 30 KKEFRL CCCCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F ZINC000195517637 562872145 /nfs/dbraw/zinc/87/21/45/562872145.db2.gz JKJDDEJFWSHVID-GVAUOCQISA-N -2 0 577.675 5.814 1 30 KKEFRL CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C([O-])OC2=C([C@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000238754740 562881199 /nfs/dbraw/zinc/88/11/99/562881199.db2.gz SBJGFRHLHVBLNS-AZAGJHQNSA-N -2 0 562.747 8.228 1 30 KKEFRL C#Cc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(C#C)cc2[O-])c([O-])c1 ZINC000299860326 562892883 /nfs/dbraw/zinc/89/28/83/562892883.db2.gz GMDRQZHDUUXVDV-UHFFFAOYSA-N -2 0 558.204 6.255 1 30 KKEFRL CCCCCCCCn1cc(-c2ccc(C(=O)c3[nH]c(Cl)c(Cl)c3-n3c(Cl)c(Cl)cc3C(=O)c3ccc(-c4cn(CCCCCCC)nn4)cc3[O-])c([O-])c2)nn1 ZINC000299868985 562895254 /nfs/dbraw/zinc/89/52/54/562895254.db2.gz SXPUMGCDHXYDMQ-UHFFFAOYSA-N -2 0 854.667 11.140 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCC(=O)[O-] ZINC000473247606 562904987 /nfs/dbraw/zinc/90/49/87/562904987.db2.gz FXHVWKSLLGLWNF-UHFFFAOYSA-N -2 0 586.128 7.595 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[N-]S(C)(=O)=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653739265 562910055 /nfs/dbraw/zinc/91/00/55/562910055.db2.gz NPVDAUTXIBODRD-TVJWCRJGSA-N -2 0 635.911 8.112 1 30 KKEFRL C=C1C(=O)C(=O)C(CCCCCCCCCCCCCCCC2=C(OC(C)=O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1OC(C)=O ZINC000085738125 565169933 /nfs/dbraw/zinc/16/99/33/565169933.db2.gz DKFZOIQHKSWVRR-UHFFFAOYSA-N -2 0 600.705 6.440 1 30 biogenic,in-vitro KKEFRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc(O)c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937387 574412699 /nfs/dbraw/zinc/41/26/99/574412699.db2.gz FGJNOXMHWXEMHU-CHZJYKOASA-N -2 0 622.799 7.286 1 30 endogenous,in-man KKEFRL CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc(C#CCCC(=O)[O-])cc1CCC(=O)[O-] ZINC000003917197 561685171 /nfs/dbraw/zinc/68/51/71/561685171.db2.gz GSXTZZMMWPSJJS-UHFFFAOYSA-N -2 0 534.580 5.842 1 30 KKEFRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)Nc1ccc(S(=O)(=O)c2ccc(NC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)cc2)cc1 ZINC000026386254 561784383 /nfs/dbraw/zinc/78/43/83/561784383.db2.gz QOKRYQAIKVULAE-UHFFFAOYSA-N -2 0 732.857 7.179 1 30 KKEFRL CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1 ZINC000026577449 561801610 /nfs/dbraw/zinc/80/16/10/561801610.db2.gz RTKBEGDYYWUTIQ-UHFFFAOYSA-N -2 0 564.689 5.686 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578256 561802916 /nfs/dbraw/zinc/80/29/16/561802916.db2.gz MQESZSLZKABOMH-UHFFFAOYSA-N -2 0 620.753 5.323 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2cccs2)cc1 ZINC000026579877 561805219 /nfs/dbraw/zinc/80/52/19/561805219.db2.gz HIEZXLTZBARFLU-UHFFFAOYSA-N -2 0 605.710 6.513 1 30 KKEFRL O=C([O-])CCCCC=C(c1ccc(-c2nc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)co2)cc1)c1cccnc1 ZINC000027563004 561871209 /nfs/dbraw/zinc/87/12/09/561871209.db2.gz VAHRCTHWRYPGTD-GFXGDVFHSA-N -2 0 566.035 6.160 1 30 KKEFRL CCn1cc([C@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)[O-])cc21 ZINC000028261367 561912173 /nfs/dbraw/zinc/91/21/73/561912173.db2.gz GBDHMDQPXDYBRO-HHHXNRCGSA-N -2 0 548.617 5.689 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462565 561925515 /nfs/dbraw/zinc/92/55/15/561925515.db2.gz MFSBODFLFYAJJW-LQJZCPKCSA-N -2 0 582.561 5.541 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc([O-])cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462553 561925526 /nfs/dbraw/zinc/92/55/26/561925526.db2.gz FRHGBLVZVQKHOI-ROJLCIKYSA-N -2 0 568.534 5.238 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028713625 561954102 /nfs/dbraw/zinc/95/41/02/561954102.db2.gz LORHMALJBSHINA-ROUWMTJPSA-N -2 0 602.856 6.651 1 30 KKEFRL O=C(/C=C/c1cc(Br)c([O-])c(Br)c1)c1ccc(C(=O)/C=C/c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000029051316 561994415 /nfs/dbraw/zinc/99/44/15/561994415.db2.gz GLNXXYQVVWAIIR-FACPPWRESA-N -2 0 685.988 7.940 1 30 KKEFRL O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)CSC/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000029051538 561994476 /nfs/dbraw/zinc/99/44/76/561994476.db2.gz UFMWXPXIXXWVLB-NJDSBKIZSA-N -2 0 639.985 6.931 1 30 KKEFRL O=C(/C=C/c1cc(Br)c([O-])c(Br)c1)/C=C/c1cc(Br)c([O-])c(Br)c1 ZINC000029052499 561994620 /nfs/dbraw/zinc/99/46/20/561994620.db2.gz FOMMGMRGDYCYCW-ZPUQHVIOSA-N -2 0 581.880 6.444 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccc(OC)c2)cc1 ZINC000036178907 562049880 /nfs/dbraw/zinc/04/98/80/562049880.db2.gz PEFIOAADNRWHCX-PMERELPUSA-N -2 0 605.753 7.892 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2F)c1C(=O)[O-] ZINC000037858525 562062081 /nfs/dbraw/zinc/06/20/81/562062081.db2.gz ZSIKTPQLHJVZKI-UHFFFAOYSA-N -2 0 525.617 7.359 1 30 KKEFRL CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3c(c(C(=O)C=Cc4ccc(O)cc4)c2[O-])OC(C)(C)C=C3)c1O ZINC000059773470 560082213 /nfs/dbraw/zinc/08/22/13/560082213.db2.gz VBFAFCWNQAXIRN-JXMROGBWSA-N -2 0 532.545 5.102 1 30 biogenic,in-vitro KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@@H](C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043589908 562650087 /nfs/dbraw/zinc/65/00/87/562650087.db2.gz KYTWIODTMDIJEV-VWIZAEKASA-N -2 0 570.811 7.751 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044138265 562652444 /nfs/dbraw/zinc/65/24/44/562652444.db2.gz VQXDEJIFHPVFMO-AODKPIIZSA-N -2 0 570.811 7.751 1 30 KKEFRL C=CCOc1ccc(C[C@@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC)cc1 ZINC000044182535 562652519 /nfs/dbraw/zinc/65/25/19/562652519.db2.gz YUYGOZWQWWCECB-BMMGBYBSSA-N -2 0 551.705 7.426 1 30 KKEFRL C=C(C)c1cc2c(oc3cc([O-])c(CC=C(C)C)c(O)c3c2=O)c2c1C(=O)C([O-])=C(CC=C(C)C)C2=O ZINC000049089787 562664442 /nfs/dbraw/zinc/66/44/42/562664442.db2.gz DSVHQYRQFHXUGW-UHFFFAOYSA-N -2 0 500.547 6.447 1 30 KKEFRL COc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(OC)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049745685 562674012 /nfs/dbraw/zinc/67/40/12/562674012.db2.gz ZCHXHGQANIYAID-RUZDIDTESA-N -2 0 620.716 5.377 1 30 KKEFRL CC[C@@H](CS[C@H](CCc1ccccc1C(=O)[N-]S(=O)(=O)c1ccccc1C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000049807439 562686369 /nfs/dbraw/zinc/68/63/69/562686369.db2.gz BGWKUVIKPAIWNA-OSPAZUARSA-N -2 0 717.309 8.987 1 30 KKEFRL CC[C@H](CS[C@@H](CCc1ccccc1C(=O)[N-]S(=O)(=O)c1ccccc1C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000049807437 562686384 /nfs/dbraw/zinc/68/63/84/562686384.db2.gz BGWKUVIKPAIWNA-IJAHGLKVSA-N -2 0 717.309 8.987 1 30 KKEFRL CCCCCCCCCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2ccccc2)cc1OC ZINC000049942334 562695474 /nfs/dbraw/zinc/69/54/74/562695474.db2.gz AWIXKKSJEDGSMS-HYLXNHFUSA-N -2 0 694.891 8.683 1 30 KKEFRL COc1ccc2c(c1)C(=O)C(C1=C([O-])C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)C2=O ZINC000058581977 562699850 /nfs/dbraw/zinc/69/98/50/562699850.db2.gz MGPXVAPUKINKEV-UHFFFAOYSA-N -2 0 696.664 6.522 1 30 KKEFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](OC(=O)CCC(=O)[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](OC(=O)CCC(=O)[O-])CC1(C)C ZINC000095545535 562758158 /nfs/dbraw/zinc/75/81/58/562758158.db2.gz MUSBCQQQJBPMIT-VZXKXKRZSA-N -2 0 796.998 9.737 1 30 in-vivo KKEFRL CCCCCCC[C@@]1(C)CCc2c(C)c(OCCC=C(c3cccc4cc(S(=O)(=O)[O-])ccc43)c3cccc4cc(S(=O)(=O)[O-])ccc43)c(C)c(C)c2O1 ZINC000095546135 562758323 /nfs/dbraw/zinc/75/83/23/562758323.db2.gz HYZFQWZAQKBWFO-SJARJILFSA-N -2 0 771.010 10.757 1 30 KKEFRL CCO[C@H](Cc1ccc(OC/C=C(\C)C#Cc2ccc(-c3ccc(C#C/C(C)=C\COc4ccc(C[C@@H](OCC)C(=O)[O-])cc4)cc3)cc2)cc1)C(=O)[O-] ZINC000095607617 562782901 /nfs/dbraw/zinc/78/29/01/562782901.db2.gz UXLDJCPBPWANCD-MARCRERQSA-N -2 0 726.866 8.172 1 30 KKEFRL CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C4=NO[C@H](C(=O)[O-])C4)cc3)nc2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000095609988 562784131 /nfs/dbraw/zinc/78/41/31/562784131.db2.gz XWAWRLLRDPZTQI-RFJMKXKNSA-N -2 0 772.987 10.697 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095611175 562784871 /nfs/dbraw/zinc/78/48/71/562784871.db2.gz JJAXJXFYWFJTKF-HYDJEGTCSA-N -3 0 828.905 5.455 1 30 in-vitro KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095611240 562784884 /nfs/dbraw/zinc/78/48/84/562784884.db2.gz KEDHPNGRCYLTIG-QZONCUAMSA-N -3 0 782.880 5.009 1 30 KKEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCCCCC)[C@H]1OC(=O)CCCCCCC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095614619 562786766 /nfs/dbraw/zinc/78/67/66/562786766.db2.gz SDYCYDOHPCJRAF-GMFSOOEJSA-N -3 0 790.900 5.527 1 30 KKEFRL CCCCNC(=O)/C(Cc1cc(Br)c(Oc2cc(C/C(=N\[O-])C(=O)NCCCC)cc(Br)c2[O-])c(Br)c1)=N/[O-] ZINC000095615760 562787534 /nfs/dbraw/zinc/78/75/34/562787534.db2.gz DUKRBYPGDBWALA-YMQWWVFYSA-N -3 0 735.268 6.050 1 30 KKEFRL N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(=O)cc(C(CC4CC4)CC4CC4)oc3[O-])C3CC3)c2)cc1 ZINC000100830352 562808155 /nfs/dbraw/zinc/80/81/55/562808155.db2.gz LRXJDFZFCDVFAB-GDLZYMKVSA-N -2 0 544.673 6.244 1 30 KKEFRL N#Cc1c(=O)[n-]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccccc4)[n-]3)cc2)nc1-c1ccccc1 ZINC000101954123 562812369 /nfs/dbraw/zinc/81/23/69/562812369.db2.gz CERMDIGUTISQAO-HSZRJFAPSA-N -2 0 560.664 5.359 1 30 KKEFRL N#Cc1c(=O)[n-]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccccc4)[n-]3)cc2)nc1-c1ccccc1 ZINC000101954128 562812388 /nfs/dbraw/zinc/81/23/88/562812388.db2.gz CERMDIGUTISQAO-QHCPKHFHSA-N -2 0 560.664 5.359 1 30 KKEFRL C/C(=N\N=C(/C)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000103291038 562824204 /nfs/dbraw/zinc/82/42/04/562824204.db2.gz NMWRRGKIVPWQHR-CQFWSYKGSA-N -2 0 562.582 5.821 1 30 KKEFRL CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cn2)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cn3)c2)OC1=O ZINC000150345639 562843202 /nfs/dbraw/zinc/84/32/02/562843202.db2.gz BEWMLKAHXSTRMV-XQJOSWFISA-N -2 0 698.783 5.380 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CN[C@H](C(=O)[O-])C(C)C)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C(=O)[O-])C(C)C)C(=O)C(=O)C2C(C)C ZINC000150590892 562846159 /nfs/dbraw/zinc/84/61/59/562846159.db2.gz DGFGNAHANIPKPH-BMMGBCAXSA-N -3 0 716.828 6.477 1 30 KKEFRL O=C1NCCc2ccc(cc2)Oc2cc(cc(Br)c2[O-])CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2[O-])C/C1=N\[O-] ZINC000150594198 562846522 /nfs/dbraw/zinc/84/65/22/562846522.db2.gz SAZGNQPEAAUAQY-DDTNVXSTSA-N -2 0 940.234 7.509 1 30 KKEFRL CC[C@H](C)C(=O)C1=C([O-])OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CCC(C)(C)NC(C)=O)C[C@@]2(CC=C(C)C)C1=O ZINC000169368569 562864617 /nfs/dbraw/zinc/86/46/17/562864617.db2.gz VWJWJSTVUOQUDF-JGPWHKPISA-N -2 0 621.815 7.567 1 30 KKEFRL CC[C@H]1C[C@@]23OC(=O)C(=C2[O-])C(=O)[C@]2(CC)[C@@H](C=C[C@H]4[C@@H]2CC[C@H](C)[C@@H]4O[C@H]2C[C@@H](O)[C@H](NC(=O)c4[nH]c(Cl)cc4Cl)[C@@H](C)O2)CCCC/C=C\[C@@]3(C)C=C1C(=O)[O-] ZINC000299844474 562889334 /nfs/dbraw/zinc/88/93/34/562889334.db2.gz ZZPWOFUTQRYCKE-HEIRFPAOSA-N -2 0 843.842 7.800 1 30 KKEFRL CCCCCCCCCCCC(=O)Oc1ccc(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000473096997 562897917 /nfs/dbraw/zinc/89/79/17/562897917.db2.gz BPOKIJFEHMBKCW-IZZNHLLZSA-N -2 0 672.605 5.988 1 30 KKEFRL C=C1[C@@H]2CC3=C(CC[C@@H](C(C)(C)C(=O)[O-])[C@]3(C)CC(=O)[O-])[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)[O-] ZINC000473111401 562898548 /nfs/dbraw/zinc/89/85/48/562898548.db2.gz ZFHFPJFDGITNFX-BMEWFBCLSA-N -3 0 500.676 6.724 1 30 KKEFRL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1ccc(O)cc1 ZINC000473130352 562900077 /nfs/dbraw/zinc/90/00/77/562900077.db2.gz KNJYFPSRENYWAD-WSVATBPTSA-N -2 0 715.970 7.088 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[N-]S(=O)(=O)C(C)C)cc5)=CC[C@@]34C)[C@@H]12 ZINC000653740456 562910149 /nfs/dbraw/zinc/91/01/49/562910149.db2.gz ORICZXYDRXRSLC-VCWZBATLSA-N -2 0 663.965 8.890 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1 ZINC000169329161 541108246 /nfs/dbraw/zinc/10/82/46/541108246.db2.gz FFMZNYWFUDQTJJ-WJOKGBTCSA-N -2 0 702.792 9.000 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccc(OC)n2)cc1 ZINC000036178956 541109197 /nfs/dbraw/zinc/10/91/97/541109197.db2.gz ZXQMFOGQYCOXHJ-SCKSCLOGSA-N -2 0 632.779 7.843 1 30 KKEFRL CCCCn1nc(C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1 ZINC000013761010 561727785 /nfs/dbraw/zinc/72/77/85/561727785.db2.gz CVNZCGIBFCTCBE-UHFFFAOYSA-N -2 0 527.643 5.365 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])C(=O)c1ccc(OCc2ccccc2)cc1 ZINC000014166987 561737303 /nfs/dbraw/zinc/73/73/03/561737303.db2.gz MYYBZNDFMXEHCA-MJPIYRIWSA-N -2 0 615.748 8.080 1 30 KKEFRL CCCCCC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)[O-])cc1 ZINC000026291090 561780564 /nfs/dbraw/zinc/78/05/64/561780564.db2.gz FCVUJKNOEFEUJD-UHFFFAOYSA-N -2 0 672.852 6.192 1 30 KKEFRL CCCCc1nc(SCC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026399839 561788038 /nfs/dbraw/zinc/78/80/38/561788038.db2.gz JJYRPTVJIWGQFX-UHFFFAOYSA-N -2 0 612.696 5.896 1 30 KKEFRL CCN(CC)c1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(N(CC)CC)cc3)c([O-])cc2[O-])cc1 ZINC000026530994 561797085 /nfs/dbraw/zinc/79/70/85/561797085.db2.gz AWNUSASLTFVHSH-IWGRKNQJSA-N -2 0 512.650 6.582 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CC2CCCCC2)cc1 ZINC000026576832 561800704 /nfs/dbraw/zinc/80/07/04/561800704.db2.gz JESVDDKOXLZVBB-UHFFFAOYSA-N -2 0 605.729 7.179 1 30 KKEFRL CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577486 561801744 /nfs/dbraw/zinc/80/17/44/561801744.db2.gz RQNPAXNBHPAQKT-YTTGMZPUSA-N -2 0 636.796 5.348 1 30 KKEFRL CCCc1nc(SC)c([C@@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577479 561801783 /nfs/dbraw/zinc/80/17/83/561801783.db2.gz VHKABADSXRJRMN-YTTGMZPUSA-N -2 0 636.796 5.348 1 30 KKEFRL CCCc1nc(SC)c([C@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579438 561804729 /nfs/dbraw/zinc/80/47/29/561804729.db2.gz PWKBTHNPYPRDRT-BHVANESWSA-N -2 0 684.840 5.986 1 30 KKEFRL CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2 ZINC000026720291 561815117 /nfs/dbraw/zinc/81/51/17/561815117.db2.gz AATBAHSRUOIWDL-JOCHJYFZSA-N -2 0 521.525 5.582 1 30 KKEFRL O=C(/C=C/c1ccc([O-])c(Br)c1)c1cccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)c1 ZINC000029051401 561994396 /nfs/dbraw/zinc/99/43/96/561994396.db2.gz OWFIGKJKWAPSAZ-KBXRYBNXSA-N -2 0 528.196 6.415 1 30 KKEFRL CCCCCCCC(=O)[N-]S(=O)(=O)Nc1ccccc1-c1ccc(Cn2c(C(=O)[O-])cnc2CCCC)cc1 ZINC000036176286 562049217 /nfs/dbraw/zinc/04/92/17/562049217.db2.gz DGWJOAAMYSRFCC-UHFFFAOYSA-N -2 0 554.713 5.773 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCC)cc1 ZINC000036178886 562049932 /nfs/dbraw/zinc/04/99/32/562049932.db2.gz YJUAHFAPMCNGAE-FRSJXWKWSA-N -2 0 539.694 7.259 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2[N+](=O)[O-])[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043422788 562648453 /nfs/dbraw/zinc/64/84/53/562648453.db2.gz KHISNWKTTYQCLL-QUCVIOJBSA-N -2 0 557.709 6.822 1 30 KKEFRL CCCCCCCCCCOc1cccc(OCCCCCC(=O)N(Cc2ccc(C(=O)[O-])cc2)c2cccc(C(=O)[O-])c2)c1 ZINC000043543919 562649550 /nfs/dbraw/zinc/64/95/50/562649550.db2.gz YMWDYONQGNAERF-UHFFFAOYSA-N -2 0 617.783 8.775 1 30 KKEFRL CCCCCCCCCC(CCCCCCCCC)NC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587214 562649946 /nfs/dbraw/zinc/64/99/46/562649946.db2.gz BPXILWRKCDPDRA-UHFFFAOYSA-N -3 0 556.785 7.269 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(Cc2ccc(C(=O)[O-])cc2)c1C ZINC000043860653 562651065 /nfs/dbraw/zinc/65/10/65/562651065.db2.gz NGRZOJSYMHILOH-UHFFFAOYSA-N -2 0 567.811 9.313 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCCCC(=O)[O-] ZINC000044308005 562654188 /nfs/dbraw/zinc/65/41/88/562654188.db2.gz MIPPVHMCEFAVGL-LLVBBBEWSA-N -2 0 598.821 7.609 1 30 KKEFRL C=CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000044386783 562655990 /nfs/dbraw/zinc/65/59/90/562655990.db2.gz LAZSRKWQJGJJAW-AMIYGGGRSA-N -2 0 548.764 5.624 1 30 KKEFRL Cc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049746974 562674679 /nfs/dbraw/zinc/67/46/79/562674679.db2.gz YJZMVOMLUFBCLI-RUZDIDTESA-N -2 0 588.718 5.976 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OP(=O)([O-])[O-] ZINC000049757245 562675813 /nfs/dbraw/zinc/67/58/13/562675813.db2.gz SGMVCYAOADAKBN-YKLVYJNSSA-N -3 0 550.673 6.530 1 30 KKEFRL O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000049774994 562678836 /nfs/dbraw/zinc/67/88/36/562678836.db2.gz OMTCUGCCALSKMD-UHFFFAOYSA-N -2 0 542.113 5.966 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccc(C(=O)[O-])c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049898749 562692796 /nfs/dbraw/zinc/69/27/96/562692796.db2.gz QYJVINFWTPPQQN-MIXWWJRRSA-N -2 0 717.988 9.071 1 30 KKEFRL Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000058641359 562701225 /nfs/dbraw/zinc/70/12/25/562701225.db2.gz JSCJCOOISNDDDT-JGCGQSQUSA-N -2 0 662.796 8.343 1 30 KKEFRL O=C([O-])c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])c([O-])c2)SCc2ccc(Br)cc2)cc1 ZINC000064516761 562706553 /nfs/dbraw/zinc/70/65/53/562706553.db2.gz AYOCVPHMUMFUFF-CIAFOILYSA-N -2 0 514.353 5.918 1 30 KKEFRL O=C(/C(=C\c1ccc([N+](=O)[O-])c([O-])c1)SCc1ccc(Br)cc1)c1cc(Cl)ccc1[O-] ZINC000064532122 562707423 /nfs/dbraw/zinc/70/74/23/562707423.db2.gz KXXJNFUSUHNKDN-UFFVCSGVSA-N -2 0 520.788 6.579 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)[O-])CCC(=O)[O-] ZINC000071317967 562718380 /nfs/dbraw/zinc/71/83/80/562718380.db2.gz LSCUJGKJAWXPAV-UHFFFAOYSA-N -2 0 527.787 8.633 1 30 KKEFRL CCCCCCC[C@@H]1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)[C@@]1(C)CC(=O)N(C)C)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)cc3C ZINC000082181631 562741849 /nfs/dbraw/zinc/74/18/49/562741849.db2.gz KMCOSAOPCCHIMW-AJSRXKBESA-N -2 0 695.905 8.432 1 30 KKEFRL CC1(C)CCc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)CCC(C)(C)O6)C(=O)c4c(ccc5c4CCC(C)(C)O5)C2=O)C3=O)O1 ZINC000095540284 562755624 /nfs/dbraw/zinc/75/56/24/562755624.db2.gz BNBUOZAYKTVWNO-UHFFFAOYSA-N -2 0 754.788 7.456 1 30 KKEFRL CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC ZINC000095551795 562760462 /nfs/dbraw/zinc/76/04/62/562760462.db2.gz WEFNVIDIANMLAP-UZMSACSVSA-N -2 0 759.837 5.705 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(F)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000095614604 562786727 /nfs/dbraw/zinc/78/67/27/562786727.db2.gz SKCOAYORUVDNNJ-UHFFFAOYSA-N -2 0 748.924 6.851 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2OCC(=O)[O-])cc1 ZINC000096914737 562800867 /nfs/dbraw/zinc/80/08/67/562800867.db2.gz DWSGWBAJDASSHF-XMHGGMMESA-N -2 0 510.627 7.044 1 30 KKEFRL N#Cc1c(=O)[n-]c(-c2cc(Cl)cc(I)c2[O-])cc1-c1cccc(OCc2ccccc2)c1 ZINC000096934621 562803891 /nfs/dbraw/zinc/80/38/91/562803891.db2.gz PWTNGYLSGVBLJM-UHFFFAOYSA-N -2 0 554.771 6.123 1 30 KKEFRL N#Cc1ccccc1S(=O)(=O)[N-]c1cccc([C@H](c2c([O-])oc3c(c2=O)CCCCCC3)C2CC2)c1 ZINC000100764401 562807802 /nfs/dbraw/zinc/80/78/02/562807802.db2.gz RNFKSXVTGNVQBR-RUZDIDTESA-N -2 0 504.608 5.219 1 30 KKEFRL CCCCCCCCCCCCCCCC[C@@H](O[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)[O-] ZINC000103270044 562822866 /nfs/dbraw/zinc/82/28/66/562822866.db2.gz MAALAXWYCWAIHN-ISJGIBHGSA-N -2 0 586.663 5.757 1 30 KKEFRL CCCCCC(=O)c1c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144982546 562836810 /nfs/dbraw/zinc/83/68/10/562836810.db2.gz MGYPPJDPKOINHV-CLJLJLNGSA-N -2 0 624.730 8.377 1 30 KKEFRL COC(=O)[C@H](C)NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CN[C@@H](C)C(=O)OC)C(=O)C(=O)C4C(C)C)c(O)c21 ZINC000150606792 562847981 /nfs/dbraw/zinc/84/79/81/562847981.db2.gz ROAYVGWDLNTWMB-RHDPXOOESA-N -2 0 688.774 5.381 1 30 KKEFRL CCCCCCC[C@H](O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000150614451 562848770 /nfs/dbraw/zinc/84/87/70/562848770.db2.gz ABWNNZXMHIRIIT-HSUJKVPDSA-N -3 0 663.849 5.748 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372137 562864824 /nfs/dbraw/zinc/86/48/24/562864824.db2.gz KEDHPNGRCYLTIG-UJBHTMIVSA-N -3 0 782.880 5.009 1 30 KKEFRL C=C1[C@@H]2C=C3[C@@H](CC[C@@H](C(C)(C)C(=O)[O-])[C@]3(C)CC(=O)[O-])[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)[O-] ZINC000473108820 562898412 /nfs/dbraw/zinc/89/84/12/562898412.db2.gz OPHWLZKCIGFGFZ-YYPBCPHMSA-N -3 0 500.676 6.580 1 30 KKEFRL Cc1c(CC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCCC(=O)[O-] ZINC000473247493 562905000 /nfs/dbraw/zinc/90/50/00/562905000.db2.gz DKHWMPGXVSFESM-UHFFFAOYSA-N -2 0 586.128 7.595 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(-c6cnc7ccccc7c6C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653730820 562909447 /nfs/dbraw/zinc/90/94/47/562909447.db2.gz CWQBJANRMDYHGX-GKOKZAAVSA-N -2 0 685.949 11.336 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5cccc(CCC(=O)[O-])c5)=CC[C@@]34C)[C@@H]12 ZINC000653730900 562909507 /nfs/dbraw/zinc/90/95/07/562909507.db2.gz ZFGDOMBAFNTJTM-NCJXYFHGSA-N -2 0 586.857 9.439 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(F)(F)C(F)(F)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653783660 562912247 /nfs/dbraw/zinc/91/22/47/562912247.db2.gz GTVWIJNZGLOAKL-UXLJZIHZSA-N -2 0 628.744 7.996 1 30 KKEFRL CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OCC(=O)[O-])c(OCC(=O)[O-])c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000653823848 562914337 /nfs/dbraw/zinc/91/43/37/562914337.db2.gz QEEWJMCNFGKUHS-WDZYYWNZSA-N -3 0 787.003 10.301 1 30 KKEFRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)C[C@H](O)[C@H](C[C@H]6C[C@@H](/C=C/C(=O)[O-])CC[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 ZINC000095099534 565173512 /nfs/dbraw/zinc/17/35/12/565173512.db2.gz YFDKYZFJWAXTKJ-NGLLMQOKSA-N -2 0 638.930 8.124 1 30 biogenic,in-vitro KKEFRL CCCC(=O)c1c(O)c(CC2=C([O-])C(C(=O)CCC)=C(O)C(C)(C)C2=O)c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C([O-])CCC)C2=O)c1O ZINC000008234354 291921539 /nfs/dbraw/zinc/92/15/39/291921539.db2.gz CBJLTLWLKQTVHD-UHFFFAOYSA-N -3 0 668.736 6.076 1 30 biogenic,in-vitro KKEFRL COc1ccc(C(=O)/C=C/c2ccc(Oc3cc(C(=O)/C=C/c4ccc(O)cc4)c([O-])cc3OC)cc2)c([O-])c1 ZINC000006041759 561702433 /nfs/dbraw/zinc/70/24/33/561702433.db2.gz KGGDBGGPDRWGEC-BGPOSVGRSA-N -2 0 538.552 6.405 1 30 KKEFRL CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000008035428 561704428 /nfs/dbraw/zinc/70/44/28/561704428.db2.gz OBZHEBDUNPOCJG-VAYCWJGJSA-N -2 0 570.767 6.828 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(C)=O)cc1 ZINC000013741876 561726252 /nfs/dbraw/zinc/72/62/52/561726252.db2.gz CEIIGXZZIOGHNB-UHFFFAOYSA-N -2 0 501.630 5.026 1 30 KKEFRL CCCCc1nc(SCSC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026397787 561787544 /nfs/dbraw/zinc/78/75/44/561787544.db2.gz MPSGJHRVBDTJJR-UHFFFAOYSA-N -2 0 590.793 5.654 1 30 KKEFRL CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026400478 561788189 /nfs/dbraw/zinc/78/81/89/561788189.db2.gz HVPRRLROFBQZMX-UHFFFAOYSA-N -2 0 580.679 5.556 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2cccnc2)cc1 ZINC000026404369 561789507 /nfs/dbraw/zinc/78/95/07/561789507.db2.gz XWIOKNKXFLGGIQ-UHFFFAOYSA-N -2 0 593.731 5.149 1 30 KKEFRL CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026577483 561801759 /nfs/dbraw/zinc/80/17/59/561801759.db2.gz LQNMKRDJZMOCNM-JGCGQSQUSA-N -2 0 642.844 5.728 1 30 KKEFRL CCCc1nc(SC)c([C@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578645 561803693 /nfs/dbraw/zinc/80/36/93/561803693.db2.gz WAMWWAFDBORYFI-DIPNUNPCSA-N -2 0 698.867 6.180 1 30 KKEFRL CCCc1nc(SC)c([C@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579268 561804312 /nfs/dbraw/zinc/80/43/12/561804312.db2.gz QFTCERSOCVIPAO-XIFFEERXSA-N -2 0 650.823 5.594 1 30 KKEFRL CCCCn1nc(C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCC(C)C)cc1 ZINC000027636949 561874706 /nfs/dbraw/zinc/87/47/06/561874706.db2.gz DXIQHGDRIGAWMT-UHFFFAOYSA-N -2 0 527.643 5.223 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028713626 561954115 /nfs/dbraw/zinc/95/41/15/561954115.db2.gz YFXBKUYUDSKMET-FZFNOLFKSA-N -2 0 536.775 6.917 1 30 KKEFRL [O-]/N=C(C(=N/O)\Nc1ccc(-c2ccc(NC(=N/O)/C(=N\[O-])c3ccccc3)cc2)cc1)/c1ccccc1 ZINC000031851475 562036463 /nfs/dbraw/zinc/03/64/63/562036463.db2.gz UQUJZHCFKUKAEY-WVMMTVHUSA-N -2 0 508.538 5.510 1 30 KKEFRL CCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C(SCCC(=O)[O-])SCCC(=O)[O-] ZINC000036189961 562051012 /nfs/dbraw/zinc/05/10/12/562051012.db2.gz UBXFQYMXDODOLD-UHFFFAOYSA-N -2 0 515.694 6.919 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCc2ccc(C(=O)[O-])cc2)c1C(=O)[O-] ZINC000037858517 562061998 /nfs/dbraw/zinc/06/19/98/562061998.db2.gz QTWBTLIBSDAYNE-UHFFFAOYSA-N -2 0 505.655 7.774 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(Cc2ccc(C=CC(=O)[O-])cc2)c1C(=O)[O-] ZINC000038158685 562070215 /nfs/dbraw/zinc/07/02/15/562070215.db2.gz JQBOSYARKJNTTR-QZQOTICOSA-N -2 0 503.639 7.589 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c21 ZINC000043394132 562648165 /nfs/dbraw/zinc/64/81/65/562648165.db2.gz CTGOQSNAIRHHFC-UHFFFAOYSA-N -3 0 621.796 6.000 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2N)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043426883 562648445 /nfs/dbraw/zinc/64/84/45/562648445.db2.gz LDAPNUUIHBUZNV-QUCVIOJBSA-N -2 0 527.727 6.496 1 30 KKEFRL CCCCCCCCCCC(CCCCCCCCCC)NC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587182 562649970 /nfs/dbraw/zinc/64/99/70/562649970.db2.gz KDTPEQWCHRBOPG-UHFFFAOYSA-N -3 0 584.839 8.049 1 30 KKEFRL CCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587419 562650014 /nfs/dbraw/zinc/65/00/14/562650014.db2.gz WUANDXOBWIITDH-UHFFFAOYSA-N -3 0 542.758 6.880 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@H](O)C(F)(F)P(=O)([O-])[O-] ZINC000043664048 562650715 /nfs/dbraw/zinc/65/07/15/562650715.db2.gz NNYZCEWUWOMKDC-PFBJBMPXSA-N -2 0 563.663 6.598 1 30 KKEFRL O=C([O-])/C=C(/c1ccc(F)cc1)c1ccc(Sc2cc(F)cc(C([O-])(C(F)(F)F)C(F)(F)F)c2)cc1O ZINC000044052697 562651860 /nfs/dbraw/zinc/65/18/60/562651860.db2.gz QOAIAFVNWKEEJN-ODLFYWEKSA-N -2 0 550.423 6.650 1 30 KKEFRL CCCCCCCCCCCN(CCCCCCCCCCC)C(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044070143 562652202 /nfs/dbraw/zinc/65/22/02/562652202.db2.gz FEWQLXUYMUAWDA-UHFFFAOYSA-N -3 0 598.866 8.393 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044417725 562657169 /nfs/dbraw/zinc/65/71/69/562657169.db2.gz WKEOHNBSQZOTRP-UHFFFAOYSA-N -3 0 513.716 6.697 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000049682749 562669164 /nfs/dbraw/zinc/66/91/64/562669164.db2.gz MQBQSPXHYIAXMH-RPUPUBLZSA-N -2 0 705.826 8.106 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1 ZINC000049683073 562669240 /nfs/dbraw/zinc/66/92/40/562669240.db2.gz FWOUHSOVALWFJO-QPZFHVBGSA-N -2 0 685.883 9.813 1 30 KKEFRL C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)OC)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000049802727 562685901 /nfs/dbraw/zinc/68/59/01/562685901.db2.gz VZIHBVSTTFISKH-CPCIMIGGSA-N -2 0 528.730 6.566 1 30 biogenic,in-vitro KKEFRL CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2ccccc2)cc1OC ZINC000049942333 562695459 /nfs/dbraw/zinc/69/54/59/562695459.db2.gz AWIXKKSJEDGSMS-WQBMDMGNSA-N -2 0 694.891 8.683 1 30 KKEFRL O=C([O-])c1ccccc1C(=O)c1ccc(C[C@H](NC(=O)COc2ccc(/C=C/C(=O)c3c[nH]c4ccccc34)cc2)C(=O)[O-])cc1 ZINC000066103188 562711511 /nfs/dbraw/zinc/71/15/11/562711511.db2.gz KYUHRAJILCYYCR-OXPRENTESA-N -2 0 616.626 5.184 1 30 KKEFRL CCCCCCCCc1ccc(OC[C@@H](O)Cn2cc(C(=O)CCCCC(=O)[O-])c3cc(C(=O)[O-])ccc32)cc1 ZINC000072107481 562721268 /nfs/dbraw/zinc/72/12/68/562721268.db2.gz MUGBIXPOXCLYLR-VWLOTQADSA-N -2 0 551.680 6.510 1 30 KKEFRL C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]34C)[C@@H]2[C@H]1C ZINC000073224322 562736648 /nfs/dbraw/zinc/73/66/48/562736648.db2.gz KCFFHMNOZFHVOS-GJYGDDLNSA-N -2 0 570.767 6.684 1 30 KKEFRL C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]34C)[C@@H]2[C@H]1C ZINC000084564633 562743327 /nfs/dbraw/zinc/74/33/27/562743327.db2.gz KCFFHMNOZFHVOS-QNDMQPHISA-N -2 0 570.767 6.684 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])[C@@](C)(COC(=O)CCC(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095536682 562754041 /nfs/dbraw/zinc/75/40/41/562754041.db2.gz MQLDKJGBJRVIQA-ZVIGDAMSSA-N -3 0 758.946 7.217 1 30 KKEFRL CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)[O-])cc2)c2ccc(Cl)cc2)cc1)C(=O)[O-] ZINC000095538303 562754660 /nfs/dbraw/zinc/75/46/60/562754660.db2.gz ROPCRYLINXKKFJ-VZPXHUTNSA-N -2 0 805.796 10.836 1 30 KKEFRL O=C(NCCCCCCCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/[O-])/C(Cc1c[nH]c2ccc(Br)cc12)=N/[O-] ZINC000095573337 562769664 /nfs/dbraw/zinc/76/96/64/562769664.db2.gz LPJKPRFOJPYEIG-RIGUPBQNSA-N -2 0 702.448 6.193 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095595525 562776757 /nfs/dbraw/zinc/77/67/57/562776757.db2.gz RLULCDGTVRFZQC-XKJRDRPJSA-N -3 0 651.797 6.199 1 30 KKEFRL COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)[N-]c5ncccn5)cc4)c4cc(Cl)ccc43)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095606870 562782500 /nfs/dbraw/zinc/78/25/00/562782500.db2.gz UVGXUJBRINEWKU-YDKAJRCDSA-N -2 0 801.257 5.062 1 30 KKEFRL O=C([O-])COc1cccc(C#Cc2c3cc(C(=O)[O-])c(O)cc3oc2-c2ccc(OC(F)(F)F)cc2)c1 ZINC000096272275 562794078 /nfs/dbraw/zinc/79/40/78/562794078.db2.gz INKGMUYCBIXDMF-UHFFFAOYSA-N -2 0 512.392 5.265 1 30 KKEFRL COc1cc(/C=C/C(CC(/C=C/c2ccc(O)c(OC)c2)=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)=N\c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O ZINC000096922546 562801856 /nfs/dbraw/zinc/80/18/56/562801856.db2.gz CBUZIKYTSCIZOG-CRGBSIPUSA-N -2 0 830.945 8.169 1 30 KKEFRL Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000100053573 562806400 /nfs/dbraw/zinc/80/64/00/562806400.db2.gz UPCXJXYYTWHWLQ-YTTGMZPUSA-N -2 0 594.799 7.325 1 30 KKEFRL N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(=O)cc(C(CC4CC4)CC4CC4)oc3[O-])C3CC3)c2)cc1 ZINC000100830351 562808131 /nfs/dbraw/zinc/80/81/31/562808131.db2.gz LRXJDFZFCDVFAB-LJAQVGFWSA-N -2 0 544.673 6.244 1 30 KKEFRL C=CC(C)(C)c1c(=O)cc(O)c2c([O-])c3oc4c(cc(OCC=C(C)C)c([O-])c4CC=C(C)C)c3oc1-2 ZINC000103203507 562816266 /nfs/dbraw/zinc/81/62/66/562816266.db2.gz RUXUURXSLFVNJD-UHFFFAOYSA-N -2 0 504.579 7.127 1 30 KKEFRL CCCCCCCCCCCCCCC[C@H](CC(=O)[O-])O[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 ZINC000103270052 562822858 /nfs/dbraw/zinc/82/28/58/562822858.db2.gz KNXINQGCQHUJJE-DSNGMDLFSA-N -2 0 586.663 5.757 1 30 KKEFRL CCCCCCCCCCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@@H]1O ZINC000105522138 562825389 /nfs/dbraw/zinc/82/53/89/562825389.db2.gz WWQHVSUMZZPDGQ-FIXSFTCYSA-N -2 0 611.610 5.206 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(=O)[O-] ZINC000114184483 562827927 /nfs/dbraw/zinc/82/79/27/562827927.db2.gz FHIWKHKLAOPBDE-UHFFFAOYSA-N -2 0 600.155 7.985 1 30 KKEFRL CC(C)CC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144977976 562836819 /nfs/dbraw/zinc/83/68/19/562836819.db2.gz ROKXEHQOCJKODG-PLQXJYEYSA-N -2 0 610.703 7.843 1 30 KKEFRL CC[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574553 562845258 /nfs/dbraw/zinc/84/52/58/562845258.db2.gz KGALAHFZYSZLDQ-OUXKMDJLSA-N -2 0 748.883 7.943 1 30 KKEFRL O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c2c(c1)-c1cc(C/C(=N/[O-])C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c1OCO2)=N/[O-] ZINC000150586204 562845846 /nfs/dbraw/zinc/84/58/46/562845846.db2.gz FXYOIMVXBIASOU-USYUATPESA-N -4 0 954.261 7.007 1 30 KKEFRL O=C1N/C=C\c2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2[O-])C/C1=N\[O-] ZINC000150607038 562848027 /nfs/dbraw/zinc/84/80/27/562848027.db2.gz RBCRIVNEAVWDIU-HIHPLZGUSA-N -3 0 938.218 7.937 1 30 KKEFRL O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c([O-])c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\[O-] ZINC000150608202 562848169 /nfs/dbraw/zinc/84/81/69/562848169.db2.gz XNGIESBQQZJDTL-RIVOPQIESA-N -2 0 940.234 7.509 1 30 KKEFRL Nc1cc2cc(c1O)Oc1c(Br)cc(cc1Br)CCNC(=O)/C(=N/[O-])Cc1cc(N)c(O)c(c1)Oc1c(Br)cc(cc1Br)C/C(=N/[O-])C(=O)NCC2 ZINC000169325365 562857575 /nfs/dbraw/zinc/85/75/75/562857575.db2.gz IRCPPALTVAEWTK-OBWYSMLFSA-N -2 0 970.264 6.673 1 30 KKEFRL CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000169336215 562859802 /nfs/dbraw/zinc/85/98/02/562859802.db2.gz PNRVAHOSWLWYPO-BJFFSBNESA-N -2 0 690.783 5.228 1 30 KKEFRL Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)CC=C(C)C(=O)C[C@H](O)[C@@H](C)/C=C\C=CC=C(C)C(=O)NC(=C(SCC(=O)[O-])C3=O)C2=O ZINC000299844773 562889391 /nfs/dbraw/zinc/88/93/91/562889391.db2.gz ABYOOPVZTWKBKI-ZLQLBYQISA-N -2 0 775.917 5.269 1 30 KKEFRL C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[C@H]2CC[C@@H](Oc3ccc(=O)[nH]n3)CC2)CC1 ZINC000299847437 562889895 /nfs/dbraw/zinc/88/98/95/562889895.db2.gz QNJPBQKAIVUCEK-PVPVSOICSA-N -2 0 539.698 5.477 1 30 KKEFRL COc1ccc(C2=C(C(=O)c3cc(Br)c([O-])c(Br)c3)C(=O)O/C2=C\c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000473130109 562900092 /nfs/dbraw/zinc/90/00/92/562900092.db2.gz JUQYDXJFMNNCGR-UWVJOHFNSA-N -2 0 729.997 7.391 1 30 KKEFRL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473131928 562900203 /nfs/dbraw/zinc/90/02/03/562900203.db2.gz QAKWYMBCCBBOOK-DVZOWYKESA-N -3 0 794.866 7.850 1 30 KKEFRL COc1c(Br)cc(C2=C(C(=O)c3cc(Br)c([O-])c(Br)c3)C(=O)O/C2=C\c2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000473132020 562900220 /nfs/dbraw/zinc/90/02/20/562900220.db2.gz QMIALMAKPZMOCX-LMXLVEHLSA-N -2 0 887.789 8.916 1 30 KKEFRL Cc1c(CCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(=O)[O-] ZINC000473248388 562905031 /nfs/dbraw/zinc/90/50/31/562905031.db2.gz NNXQWWHDHOWWDX-UHFFFAOYSA-N -2 0 586.128 7.595 1 30 KKEFRL C=C(CC(F)(F)F)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653780773 562912123 /nfs/dbraw/zinc/91/21/23/562912123.db2.gz MIBQDETVTRMGPY-WRFMNRASSA-N -2 0 652.835 9.074 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C(=O)[O-])O1 ZINC000095099379 291915359 /nfs/dbraw/zinc/91/53/59/291915359.db2.gz ZDUIPIAYTYKORU-IFYSUUNBSA-N -2 0 630.819 5.358 1 30 biogenic,in-vitro KKEFRL CC1(C)[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@H]12 ZINC000017653721 561757107 /nfs/dbraw/zinc/75/71/07/561757107.db2.gz OBZHEBDUNPOCJG-DOVCODBFSA-N -2 0 570.767 6.828 1 30 KKEFRL CCCCc1nc(SC(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026401298 561788347 /nfs/dbraw/zinc/78/83/47/561788347.db2.gz XOSSHJWTSYNSKM-UHFFFAOYSA-N -2 0 598.669 5.853 1 30 KKEFRL CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Nc2ccc(C)cc2)cc1 ZINC000026577448 561801588 /nfs/dbraw/zinc/80/15/88/561801588.db2.gz XHGGAKIZYGKILG-UHFFFAOYSA-N -2 0 578.716 5.994 1 30 KKEFRL CCCCc1nc(SC)c([C@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578031 561802648 /nfs/dbraw/zinc/80/26/48/561802648.db2.gz YVMCKTRCEGFQBI-QFIPXVFZSA-N -2 0 620.797 6.244 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCc2cccs2)cc1 ZINC000026578800 561803810 /nfs/dbraw/zinc/80/38/10/561803810.db2.gz PYQAZJZEGRBTNG-UHFFFAOYSA-N -2 0 619.737 6.903 1 30 KKEFRL CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579128 561804195 /nfs/dbraw/zinc/80/41/95/561804195.db2.gz UJRMSYVTUQGXJW-HKBQPEDESA-N -2 0 690.766 5.890 1 30 KKEFRL CCCCCC[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579524 561804861 /nfs/dbraw/zinc/80/48/61/561804861.db2.gz BMYFJXHJGSAHDW-PSXMRANNSA-N -2 0 692.904 6.908 1 30 KKEFRL CCCCc1ncc(CNc2ccccc2C(=O)[O-])n1Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)cc1 ZINC000027522132 561864433 /nfs/dbraw/zinc/86/44/33/561864433.db2.gz FFFCMSOLUADUNO-UHFFFAOYSA-N -2 0 581.094 5.931 1 30 KKEFRL CCn1cc([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)[O-])cc21 ZINC000028261360 561912262 /nfs/dbraw/zinc/91/22/62/561912262.db2.gz GBDHMDQPXDYBRO-MHZLTWQESA-N -2 0 548.617 5.689 1 30 KKEFRL O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)CCC/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000029051902 561994445 /nfs/dbraw/zinc/99/44/45/561994445.db2.gz AZHCKYKRNASTSP-QGVJZHQLSA-N -2 0 621.945 7.368 1 30 KKEFRL CN1C/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)C1 ZINC000029051797 561994479 /nfs/dbraw/zinc/99/44/79/561994479.db2.gz SBZKOOAOHRJMSI-TUOIWHRTSA-N -2 0 636.960 6.129 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21 ZINC000036152138 562048344 /nfs/dbraw/zinc/04/83/44/562048344.db2.gz MBSMDBVNMCKYRD-UHFFFAOYSA-N -2 0 557.731 6.459 1 30 KKEFRL CCCCCCCCCCCCCCOC[C@H](COc1ccc(Cc2nc(=O)o[n-]2)cc1)Oc1ccc(Cc2nc(=O)o[n-]2)cc1 ZINC000036175995 562049134 /nfs/dbraw/zinc/04/91/34/562049134.db2.gz WRKXDMWMLRJIPF-WJOKGBTCSA-N -2 0 636.790 6.765 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccncc2)cc1 ZINC000036179017 562049871 /nfs/dbraw/zinc/04/98/71/562049871.db2.gz JKKRVAXVBXZCTF-KKUMVYOXSA-N -2 0 602.753 7.835 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])c(O)c2)c1C(=O)[O-] ZINC000037858529 562062047 /nfs/dbraw/zinc/06/20/47/562062047.db2.gz PZMGUOZLUFIETO-UHFFFAOYSA-N -2 0 523.626 6.926 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000038155924 562068252 /nfs/dbraw/zinc/06/82/52/562068252.db2.gz MAUXDJHHYHURRU-JGCGQSQUSA-N -2 0 610.798 7.030 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]12 ZINC000038290875 562070830 /nfs/dbraw/zinc/07/08/30/562070830.db2.gz BLMDUACVPBWIGN-CNOSFRAYSA-N -2 0 500.676 5.333 1 30 KKEFRL C=C1C(=O)C(=O)C(CCCCCCCCCCCCCC2=C(OC(C)=O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1OC(C)=O ZINC000085738146 560066800 /nfs/dbraw/zinc/06/68/00/560066800.db2.gz AVPDKIQZUGDDMG-UHFFFAOYSA-N -2 0 572.651 5.660 1 30 biogenic,in-vitro KKEFRL CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc([O-])cc2o1 ZINC000069482561 560078242 /nfs/dbraw/zinc/07/82/42/560078242.db2.gz QSFMDDWYUYAUEL-UHFFFAOYSA-N -2 0 556.872 11.519 1 30 biogenic,in-vitro KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCSc2ccc(C(=O)[O-])cc2)c1C(=O)[O-] ZINC000043285207 562647403 /nfs/dbraw/zinc/64/74/03/562647403.db2.gz DGTIEGLFCLUQEE-UHFFFAOYSA-N -2 0 523.695 7.934 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043920293 562651237 /nfs/dbraw/zinc/65/12/37/562651237.db2.gz KLXCTWUJNWZXCC-QUCVIOJBSA-N -2 0 512.712 6.914 1 30 KKEFRL CCCCCCCCCCCCCCOC[C@@H](COc1ccc(-c2nc(=O)o[n-]2)cc1)Oc1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000044018585 562651521 /nfs/dbraw/zinc/65/15/21/562651521.db2.gz XARZVJQNXSCCCD-LJAQVGFWSA-N -2 0 608.736 7.330 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)C/C=C/CC(=O)[O-] ZINC000044308055 562654201 /nfs/dbraw/zinc/65/42/01/562654201.db2.gz RTZFZBSVSAZQSP-RQBCDMDKSA-N -2 0 596.805 7.385 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044430597 562657572 /nfs/dbraw/zinc/65/75/72/562657572.db2.gz ACOZMMZMLTXKRY-UHFFFAOYSA-N -3 0 571.796 8.088 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6CC=CC[C@H]6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049780328 562681628 /nfs/dbraw/zinc/68/16/28/562681628.db2.gz ZLECTUCBRLGVHJ-VKLUFWTOSA-N -2 0 608.860 8.307 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049841556 562688480 /nfs/dbraw/zinc/68/84/80/562688480.db2.gz GYVLBQNTWZUVPS-HXKSYTNFSA-N -2 0 717.988 9.071 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@@H]12 ZINC000049872354 562689937 /nfs/dbraw/zinc/68/99/37/562689937.db2.gz KFBOWCWETFAORP-UZFRMNHZSA-N -2 0 516.719 6.583 1 30 KKEFRL CCCCCCCCc1nc(S(=O)(=O)Cc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000049881949 562691298 /nfs/dbraw/zinc/69/12/98/562691298.db2.gz KBNHZVGPZLKDBP-UHFFFAOYSA-N -2 0 665.812 7.934 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCCO[P@@](=O)([O-])OCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000049908126 562693463 /nfs/dbraw/zinc/69/34/63/562693463.db2.gz QBZTTZQDPVIIBR-KTKRTIGZSA-N -3 0 743.658 10.794 1 30 KKEFRL CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2ccccc2)cc1 ZINC000049942335 562695458 /nfs/dbraw/zinc/69/54/58/562695458.db2.gz CIYSHCQALNQVBY-OBEQGSJMSA-N -2 0 664.865 8.674 1 30 KKEFRL O=C([O-])c1ccc(C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1 ZINC000064503526 562706053 /nfs/dbraw/zinc/70/60/53/562706053.db2.gz CQSSGWDNTZEMEA-CIAFOILYSA-N -2 0 514.353 5.918 1 30 KKEFRL CC1(C)[C@H]([N-]S(=O)(=O)C(F)(F)F)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000064526849 562706700 /nfs/dbraw/zinc/70/67/00/562706700.db2.gz VAEQEXNHNGYODF-GBWCSKBLSA-N -2 0 601.772 6.860 1 30 KKEFRL COc1ccc(S(=O)(=O)[N-]C(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000073140965 562733674 /nfs/dbraw/zinc/73/36/74/562733674.db2.gz HBYORZQNJPQOQI-UHFFFAOYSA-N -2 0 532.448 5.748 1 30 in-vitro KKEFRL CCCCc1c(-c2ccc(C(=O)[N-]S(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C(=O)[O-])nn1-c1ccccc1 ZINC000084654059 562747151 /nfs/dbraw/zinc/74/71/51/562747151.db2.gz VKKZCFYKPPJCNK-UHFFFAOYSA-N -2 0 712.828 7.625 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[N-]S(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N=S(=O)([O-])c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095537990 562754463 /nfs/dbraw/zinc/75/44/63/562754463.db2.gz MUWOUAHJNXFFGU-CCSKKOMLSA-N -2 0 779.078 9.678 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095542555 562756777 /nfs/dbraw/zinc/75/67/77/562756777.db2.gz QBTROWHSMGZXCV-HDTJESPQSA-N -3 0 784.896 5.318 1 30 in-vitro KKEFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)c1 ZINC000095548118 562759122 /nfs/dbraw/zinc/75/91/22/562759122.db2.gz QKZUZKFRGGGEJU-ZAQUEYBZSA-N -2 0 812.820 6.009 1 30 KKEFRL COC(=O)/C(C(=O)c1cc(Br)c([O-])c(Br)c1)=C(\C(=O)OC)c1cc(Br)c([O-])c(Br)c1 ZINC000095559408 562762746 /nfs/dbraw/zinc/76/27/46/562762746.db2.gz WOJXBWZIOKWNOU-YPKPFQOOSA-N -2 0 671.914 5.130 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095595263 562776661 /nfs/dbraw/zinc/77/66/61/562776661.db2.gz CULQPFFSGGWWDX-NHHUHZJASA-N -3 0 633.779 5.320 1 30 KKEFRL CCCCCCCCCCCCOc1cccc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2OCC(=O)[O-])c1 ZINC000096915525 562801026 /nfs/dbraw/zinc/80/10/26/562801026.db2.gz DBSKFJPBQIDDDV-BMRADRMJSA-N -2 0 510.627 7.044 1 30 KKEFRL O=C([O-])c1ccc(N2C3=C(C(=O)CCC3)C(c3cccc(C4C5=C(CCCC5=O)N(c5ccc(C(=O)[O-])cc5)C5=C4C(=O)CCC5)c3)C3=C2CCCC3=O)cc1 ZINC000098084043 562805562 /nfs/dbraw/zinc/80/55/62/562805562.db2.gz ZROCSEVYQDEDST-UHFFFAOYSA-N -2 0 748.832 8.319 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053589 562806415 /nfs/dbraw/zinc/80/64/15/562806415.db2.gz BELREXFXQRQIOE-YTTGMZPUSA-N -2 0 610.798 7.030 1 30 KKEFRL CC(C)CC[C@H](C[C@]12C[C@H](CCC(C)C)C(C)(C)[C@](CCC(C)C)(C(=O)C(=C([O-])c3ccc(O)c(O)c3)C1=O)C2=O)C(C)C ZINC000102184371 562812870 /nfs/dbraw/zinc/81/28/70/562812870.db2.gz WBWTVOZROFWACX-AKAMJVKKSA-N -2 0 610.876 9.234 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)[O-] ZINC000114182705 562827887 /nfs/dbraw/zinc/82/78/87/562827887.db2.gz HUIIHFBKBWWWJM-UHFFFAOYSA-N -2 0 623.643 7.580 1 30 KKEFRL O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)CC1 ZINC000150532299 562843821 /nfs/dbraw/zinc/84/38/21/562843821.db2.gz LICWYPXPPVXTEH-MIXAMLLLSA-N -3 0 682.081 6.183 1 30 KKEFRL CCCCCCCCCCCCCCCCCNc1ccc(C([O-])=CC(=O)Cc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000150565523 562844986 /nfs/dbraw/zinc/84/49/86/562844986.db2.gz OQMSYSXLVCBYLX-UHFFFAOYSA-N -4 0 715.884 10.241 1 30 KKEFRL COc1cc(C(=O)OCOC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F ZINC000204972831 562874659 /nfs/dbraw/zinc/87/46/59/562874659.db2.gz XVVVOANZSWBBRN-GJYMCLDQSA-N -2 0 819.642 6.399 1 30 KKEFRL COc1c(Br)cc(C2=C(C(=O)c3ccc([O-])c(Br)c3)C(=O)O/C2=C\c2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000473129625 562900007 /nfs/dbraw/zinc/90/00/07/562900007.db2.gz IAUCUGOOKUWTOR-SWNXQHNESA-N -2 0 808.893 8.153 1 30 KKEFRL C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000653706037 562907765 /nfs/dbraw/zinc/90/77/65/562907765.db2.gz SKSOQWGOGVFFHE-ZOWHABROSA-N -2 0 620.915 9.982 1 30 KKEFRL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc(O)c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937384 574412689 /nfs/dbraw/zinc/41/26/89/574412689.db2.gz FGJNOXMHWXEMHU-KXYZOESZSA-N -2 0 622.799 7.286 1 30 endogenous,in-man KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1 ZINC000049769888 541107620 /nfs/dbraw/zinc/10/76/20/541107620.db2.gz IXNPTKKSRPZDOX-RJPFEDOUSA-N -2 0 660.833 8.460 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OC)ccn2)cc1 ZINC000036178940 541109553 /nfs/dbraw/zinc/10/95/53/541109553.db2.gz CSOSUEZLFQTTOC-SCKSCLOGSA-N -2 0 632.779 7.843 1 30 KKEFRL COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)cc1Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1 ZINC000006041761 561702455 /nfs/dbraw/zinc/70/24/55/561702455.db2.gz AUWRGBKFYMBVIY-MKFXEVHTSA-N -2 0 524.525 6.102 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2)c1C(=O)[O-] ZINC000014096011 561736385 /nfs/dbraw/zinc/73/63/85/561736385.db2.gz SOQWTLXKUZVNRS-UHFFFAOYSA-N -2 0 507.627 7.220 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[N-]S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026401374 561788475 /nfs/dbraw/zinc/78/84/75/561788475.db2.gz JTZUFUMDNDMARB-UHFFFAOYSA-N -2 0 683.878 5.959 1 30 KKEFRL CCCCc1nc(SCC(F)(F)C(F)(F)CO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026474368 561790749 /nfs/dbraw/zinc/79/07/49/561790749.db2.gz PVUXDQKVXWOCNJ-UHFFFAOYSA-N -2 0 674.739 5.597 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)N(CC)CC)cc1 ZINC000026475312 561790923 /nfs/dbraw/zinc/79/09/23/561790923.db2.gz OPIPSSNTDCXYCI-UHFFFAOYSA-N -2 0 558.726 5.306 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000026577291 561801215 /nfs/dbraw/zinc/80/12/15/561801215.db2.gz ZEXCOLSYRUODFL-UHFFFAOYSA-N -2 0 654.814 7.802 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccccc2)cc1 ZINC000026577316 561801316 /nfs/dbraw/zinc/80/13/16/561801316.db2.gz YIOYXZCCHKDHSB-UHFFFAOYSA-N -2 0 599.681 6.452 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccc3c(c2)OCO3)cc1 ZINC000026577612 561801951 /nfs/dbraw/zinc/80/19/51/561801951.db2.gz PEEKBMQVTDQFFT-UHFFFAOYSA-N -2 0 643.690 6.180 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCc2ccccc2)cc1 ZINC000026577724 561802120 /nfs/dbraw/zinc/80/21/20/561802120.db2.gz NSECCHYXIUFVPH-UHFFFAOYSA-N -2 0 613.708 6.842 1 30 KKEFRL CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccccc2)cc1 ZINC000026579839 561805231 /nfs/dbraw/zinc/80/52/31/561805231.db2.gz VHDINJBWVBGOAO-UHFFFAOYSA-N -2 0 613.708 6.842 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=C[S@@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026642619 561807004 /nfs/dbraw/zinc/80/70/04/561807004.db2.gz FDMCYZXZPHMANK-QLKFWGTOSA-N -2 0 652.864 5.617 1 30 KKEFRL CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])c1cccc2ccc(C(=O)[O-])cc21 ZINC000036144437 562048263 /nfs/dbraw/zinc/04/82/63/562048263.db2.gz MOEYQGVKJRPGLV-UHFFFAOYSA-N -2 0 504.648 8.627 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(C[S@@](=O)c2ccc(C(=O)[O-])cc2)nc1C=CC(=O)[O-] ZINC000036189803 562050944 /nfs/dbraw/zinc/05/09/44/562050944.db2.gz OROPQKWHSJNNNQ-YRLUHINYSA-N -2 0 515.672 6.485 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000038155925 562068305 /nfs/dbraw/zinc/06/83/05/562068305.db2.gz MAUXDJHHYHURRU-YTTGMZPUSA-N -2 0 610.798 7.030 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCCCCCCCCC(=O)[O-])c1C(=O)[O-] ZINC000038158704 562070240 /nfs/dbraw/zinc/07/02/40/562070240.db2.gz QWHCTCIUMHEQEI-UHFFFAOYSA-N -2 0 527.746 9.039 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)c1c2ccccc2n(CCCCCCCC(=O)[O-])c1C(=O)[O-] ZINC000038158686 562070244 /nfs/dbraw/zinc/07/02/44/562070244.db2.gz LVQPWIBNLQKFSY-UHFFFAOYSA-N -2 0 569.827 10.209 1 30 KKEFRL CCCCCCCCCCOc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1OCC(=O)[O-] ZINC000043285210 562647388 /nfs/dbraw/zinc/64/73/88/562647388.db2.gz OMSLWKPSYWCDBT-UHFFFAOYSA-N -2 0 547.648 7.287 1 30 KKEFRL CCCCCCCCCCCCCCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000043397059 562648243 /nfs/dbraw/zinc/64/82/43/562648243.db2.gz NHIVWGLARFTURY-UHFFFAOYSA-N -2 0 579.561 9.714 1 30 KKEFRL CCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c2ccccc2)cc1OC ZINC000043552621 562649633 /nfs/dbraw/zinc/64/96/33/562649633.db2.gz IYXFVJWYBVLEHK-PNOGMODKSA-N -2 0 582.675 5.562 1 30 KKEFRL CCCCCCCCN(CCCCCCCC)C(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587247 562649948 /nfs/dbraw/zinc/64/99/48/562649948.db2.gz GPMQPKJRQWWRHY-UHFFFAOYSA-N -3 0 514.704 6.052 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044419212 562657428 /nfs/dbraw/zinc/65/74/28/562657428.db2.gz KAUYZHFMGXCFAE-UHFFFAOYSA-N -3 0 569.824 8.258 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000049627299 562667494 /nfs/dbraw/zinc/66/74/94/562667494.db2.gz RJDPPFGDOQJPLN-UHFFFAOYSA-N -3 0 702.845 10.026 1 30 KKEFRL Cc1cccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5cccc(C)c5)[n-]4)cc3)[n-]c(=O)c2C#N)c1 ZINC000049745610 562673943 /nfs/dbraw/zinc/67/39/43/562673943.db2.gz AGCNCYMMSDRCPW-VWLOTQADSA-N -2 0 588.718 5.976 1 30 KKEFRL CC(C)c1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C(C)C)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049745691 562674002 /nfs/dbraw/zinc/67/40/02/562674002.db2.gz VKAOMICPAPXQFD-GDLZYMKVSA-N -2 0 644.826 8.018 1 30 KKEFRL CCCCCCCCCCCCCCO[P@@](=O)([O-])OCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000049765572 562676982 /nfs/dbraw/zinc/67/69/82/562676982.db2.gz ULYMUJRCZAMDOW-UHFFFAOYSA-N -3 0 689.566 9.458 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049781124 562682678 /nfs/dbraw/zinc/68/26/78/562682678.db2.gz PLOHQONSURKDSU-GOFTZSKXSA-N -2 0 598.865 8.531 1 30 KKEFRL CC[C@@H](CS[C@@H](CCc1ccccc1C(=O)[N-]S(=O)(=O)c1ccccc1C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000049807434 562686385 /nfs/dbraw/zinc/68/63/85/562686385.db2.gz BGWKUVIKPAIWNA-CYFIQEHSSA-N -2 0 717.309 8.987 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(C(=O)[O-])cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049833511 562687844 /nfs/dbraw/zinc/68/78/44/562687844.db2.gz STTLIYPPBRLTJN-MIXWWJRRSA-N -2 0 717.988 9.071 1 30 KKEFRL CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000049902601 562693360 /nfs/dbraw/zinc/69/33/60/562693360.db2.gz PDPNCSTZSVIBGG-UHFFFAOYSA-N -3 0 717.620 10.238 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000049926742 562694713 /nfs/dbraw/zinc/69/47/13/562694713.db2.gz OXAZRRUBZWFVQY-YTTGMZPUSA-N -2 0 678.795 8.049 1 30 KKEFRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)Nc1ccc(N2CCN(c3ccc(NC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)cc3)CC2)cc1 ZINC000049938056 562695040 /nfs/dbraw/zinc/69/50/40/562695040.db2.gz NVYMJZFUAJZFOE-UHFFFAOYSA-N -2 0 752.914 7.877 1 30 KKEFRL CCCOc1ccc2c(c1)C(=O)C(C1=C([O-])C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)C2=O ZINC000058468458 562697954 /nfs/dbraw/zinc/69/79/54/562697954.db2.gz JWUJBFUGUHYSJC-UHFFFAOYSA-N -2 0 724.718 7.302 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000071316815 562718025 /nfs/dbraw/zinc/71/80/25/562718025.db2.gz RKNOJKDFGFTVMQ-UHFFFAOYSA-N -3 0 612.893 8.831 1 30 KKEFRL CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)c3cccc(C(=O)[O-])c3)c3cc(C(=O)[O-])ccc32)cc1 ZINC000072112021 562722014 /nfs/dbraw/zinc/72/20/14/562722014.db2.gz JKIINWQQLIFGMW-UHFFFAOYSA-N -2 0 569.654 6.820 1 30 KKEFRL Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000072186844 562732971 /nfs/dbraw/zinc/73/29/71/562732971.db2.gz JSCJCOOISNDDDT-YTTGMZPUSA-N -2 0 662.796 8.343 1 30 KKEFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](OC(=O)CCC(=O)[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](OC(=O)CCC(=O)[O-])CC1(C)C ZINC000095545537 562758138 /nfs/dbraw/zinc/75/81/38/562758138.db2.gz MUSBCQQQJBPMIT-KQUWWJQXSA-N -2 0 796.998 9.737 1 30 in-vivo KKEFRL CCCCCCC[C@]1(C)CCc2c(C)c(OCCC=C(c3cccc4cc(S(=O)(=O)[O-])ccc43)c3cccc4cc(S(=O)(=O)[O-])ccc43)c(C)c(C)c2O1 ZINC000095546134 562758343 /nfs/dbraw/zinc/75/83/43/562758343.db2.gz HYZFQWZAQKBWFO-USYZEHPZSA-N -2 0 771.010 10.757 1 30 KKEFRL CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@@H](OCC)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-] ZINC000095607630 562782925 /nfs/dbraw/zinc/78/29/25/562782925.db2.gz PPRHTQAPLDSYQI-SEBWXRTRSA-N -2 0 622.714 5.724 1 30 KKEFRL Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccn1 ZINC000100053572 562806448 /nfs/dbraw/zinc/80/64/48/562806448.db2.gz UPCXJXYYTWHWLQ-JGCGQSQUSA-N -2 0 594.799 7.325 1 30 KKEFRL CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C([O-])OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101706690 562811990 /nfs/dbraw/zinc/81/19/90/562811990.db2.gz BZQMKTCQZSTGQS-RDXDNIQESA-N -2 0 548.720 7.838 1 30 KKEFRL C=CCO[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519417 562843489 /nfs/dbraw/zinc/84/34/89/562843489.db2.gz VUUFRVZCPZFAIH-RRODCZNKSA-N -2 0 755.011 10.148 1 30 KKEFRL CC[C@H](C)C(=O)C1=C([O-])OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CCC(C)(C)O)C[C@@]2(CC=C(C)C)C1=O ZINC000169368838 562864644 /nfs/dbraw/zinc/86/46/44/562864644.db2.gz OHIAYCDXMPSQPG-VDYGIQMHSA-N -2 0 580.762 7.423 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000195249879 562871593 /nfs/dbraw/zinc/87/15/93/562871593.db2.gz UXKLQDCALAWFIU-RIENVORBSA-N -3 0 734.880 5.430 1 30 in-vitro KKEFRL CC(C)CC(=O)c1c(O)c([C@@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473129060 562899956 /nfs/dbraw/zinc/89/99/56/562899956.db2.gz FINQJSXRBIUNSB-FGZHOGPDSA-N -3 0 710.905 8.324 1 30 KKEFRL COc1ccc(C2=C(C(=O)c3cc(Br)c([O-])c(Br)c3)C(=O)O/C2=C\c2ccc(O)c(Br)c2)cc1Br ZINC000473129046 562899975 /nfs/dbraw/zinc/89/99/75/562899975.db2.gz FCTTXRUQDDWKQZ-SCDVKCJHSA-N -2 0 729.997 7.391 1 30 KKEFRL C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@H]4CC(CCC=C(C)C)=CC[C@]4(C)C(=O)[O-])[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)[O-] ZINC000653710172 562908102 /nfs/dbraw/zinc/90/81/02/562908102.db2.gz ARVRKAPMVNCXMR-DUCUZFGFSA-N -2 0 618.899 9.902 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653737396 562909736 /nfs/dbraw/zinc/90/97/36/562909736.db2.gz OKYVEEDTSCNEHE-QCWIVBJKSA-N -2 0 615.855 8.237 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccnc2)cc1 ZINC000014166996 541109535 /nfs/dbraw/zinc/10/95/35/541109535.db2.gz KMTDWYLEJRZIJN-KKUMVYOXSA-N -2 0 602.753 7.835 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(C[S@](=O)c2cccc(C(=O)[O-])c2)nc1C=CC(=O)[O-] ZINC000014255229 561738643 /nfs/dbraw/zinc/73/86/43/561738643.db2.gz ORKPEVLNPAHWMH-OQGMVGRHSA-N -2 0 515.672 6.485 1 30 KKEFRL CCC[C@H](CC(=O)[O-])C1=C2OC([O-])=C(C(=O)CC(C)C)C(=O)[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585303 561739657 /nfs/dbraw/zinc/73/96/57/561739657.db2.gz PJAFIJDUVIZFTB-ULIDOWHDSA-N -2 0 528.730 7.861 1 30 in-vivo KKEFRL CCCCc1nc(SC)c(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026404479 561789548 /nfs/dbraw/zinc/78/95/48/561789548.db2.gz HHYNSLYWCJJEHR-IDISGSTGSA-N -2 0 657.859 5.494 1 30 KKEFRL CCCCc1nc(Sc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026470481 561790382 /nfs/dbraw/zinc/79/03/82/561790382.db2.gz VQCNJHCHKUDIRC-UHFFFAOYSA-N -2 0 606.770 6.393 1 30 KKEFRL COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1Cn1cc(CCC(=O)[O-])c2ccc(NC(=O)CC3CCCC3)cc21 ZINC000026494229 561793992 /nfs/dbraw/zinc/79/39/92/561793992.db2.gz WUKYGRHMKSALFB-UHFFFAOYSA-N -2 0 617.724 5.928 1 30 KKEFRL CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CC2CCCCC2)cc1 ZINC000026576131 561799917 /nfs/dbraw/zinc/79/99/17/561799917.db2.gz OGZXGYFYZZWWML-UHFFFAOYSA-N -2 0 619.756 7.570 1 30 KKEFRL CCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026578434 561803280 /nfs/dbraw/zinc/80/32/80/561803280.db2.gz WXEOHRSCAYTLIJ-UHFFFAOYSA-N -2 0 716.907 6.322 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=C[S@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026642625 561806983 /nfs/dbraw/zinc/80/69/83/561806983.db2.gz FDMCYZXZPHMANK-VZUYHUTRSA-N -2 0 652.864 5.617 1 30 KKEFRL COc1ccc(C#CCCCCOc2ccc(C(=O)c3cccc(C(=O)[O-])c3)cc2CCC(=O)[O-])cc1 ZINC000026672989 561812990 /nfs/dbraw/zinc/81/29/90/561812990.db2.gz PJSDWLVIDXBRER-UHFFFAOYSA-N -2 0 500.547 5.242 1 30 KKEFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000027084833 561835922 /nfs/dbraw/zinc/83/59/22/561835922.db2.gz OFDIKOOMKZNYSX-UKZHULIGSA-N -2 0 510.671 5.852 1 30 KKEFRL C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(C(=O)[O-])ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[O-] ZINC000028638293 561942049 /nfs/dbraw/zinc/94/20/49/561942049.db2.gz ORLVRINNWMVXGY-LAMTXODKSA-N -2 0 700.789 5.033 1 30 KKEFRL O=C(/C=C/c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000029051910 561994448 /nfs/dbraw/zinc/99/44/48/561994448.db2.gz YHVGKXHAMXUCEU-OWOJBTEDSA-N -2 0 555.842 6.044 1 30 KKEFRL CCCCCCCCCCCCCCOC(COc1ccc(Cc2nc(=O)o[n-]2)cc1)COc1ccc(Cc2nc(=O)o[n-]2)cc1 ZINC000036175999 562049138 /nfs/dbraw/zinc/04/91/38/562049138.db2.gz ZMYMYNVWVNUEGG-UHFFFAOYSA-N -2 0 636.790 6.765 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000036178904 562049913 /nfs/dbraw/zinc/04/99/13/562049913.db2.gz ITPYKLVUHMGBBT-SSEXGKCCSA-N -2 0 575.727 7.884 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000036178901 562049947 /nfs/dbraw/zinc/04/99/47/562049947.db2.gz ITPYKLVUHMGBBT-PMERELPUSA-N -2 0 575.727 7.884 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccc(OC)c2)cc1 ZINC000036178911 562049967 /nfs/dbraw/zinc/04/99/67/562049967.db2.gz PEFIOAADNRWHCX-SSEXGKCCSA-N -2 0 605.753 7.892 1 30 KKEFRL CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(cc(C(=O)[O-])n3Cc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000036310689 562055002 /nfs/dbraw/zinc/05/50/02/562055002.db2.gz QGPDCVQTUBEOEX-UHFFFAOYSA-N -2 0 571.670 7.016 1 30 KKEFRL CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000037858184 562061801 /nfs/dbraw/zinc/06/18/01/562061801.db2.gz NUFOBLSTYVVCSD-GFLPGQDNSA-N -2 0 696.867 5.400 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OC)cc1 ZINC000043300374 562647396 /nfs/dbraw/zinc/64/73/96/562647396.db2.gz HZKLUBCHTUBBKC-ZXAYODBVSA-N -2 0 525.667 6.869 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2cccc(C(=O)[O-])c2)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043426888 562648449 /nfs/dbraw/zinc/64/84/49/562648449.db2.gz OVCCVLDTNGZRKL-SWEANJNASA-N -2 0 512.712 6.914 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(=O)([O-])[O-])[C@H](O)c1ccccc1 ZINC000043815396 562650904 /nfs/dbraw/zinc/65/09/04/562650904.db2.gz KQPGDBVGEXAZAW-UKILVPOCSA-N -2 0 519.610 6.847 1 30 in-vitro KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2F)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043920132 562651255 /nfs/dbraw/zinc/65/12/55/562651255.db2.gz BZZNZNJFGJWJFG-QUCVIOJBSA-N -2 0 530.702 7.053 1 30 KKEFRL Cc1c(Cl)nc([N-]C(=O)OC(C)(C)C)c(=O)n1[C@H](C(=O)Nc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000058583610 562700099 /nfs/dbraw/zinc/70/00/99/562700099.db2.gz VZGOFPDZMMTZLV-DEOSSOPVSA-N -2 0 720.126 6.493 1 30 KKEFRL CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)c3ccc(C(=O)[O-])cc3)c3cc(C(=O)[O-])ccc32)cc1 ZINC000072112070 562722035 /nfs/dbraw/zinc/72/20/35/562722035.db2.gz HPXGHWUMRJTZOX-UHFFFAOYSA-N -2 0 569.654 6.820 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@@H]12 ZINC000072114039 562722632 /nfs/dbraw/zinc/72/26/32/562722632.db2.gz QGOYMERPQDWYMI-PSZMUPATSA-N -2 0 731.030 11.418 1 30 KKEFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2cccc(C#N)c2)c1 ZINC000095547613 562758834 /nfs/dbraw/zinc/75/88/34/562758834.db2.gz DQKIRFNTQNEIDG-ZAQUEYBZSA-N -2 0 812.820 6.009 1 30 KKEFRL O=C1c2ccccc2C(=Nc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)C=C1Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000095550146 562759933 /nfs/dbraw/zinc/75/99/33/562759933.db2.gz RSSAXWHZGNDHTD-MYGQCYSGSA-N -2 0 738.811 6.488 1 30 KKEFRL CCC(CC)(c1ccc(C#CC([O-])(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)[O-])c(C)c1 ZINC000095595606 562776724 /nfs/dbraw/zinc/77/67/24/562776724.db2.gz BMRRFNRRIWOMAT-QHCPKHFHSA-N -2 0 574.558 6.221 1 30 in-vitro KKEFRL CCO[C@H](Cc1ccc(OC/C=C(\C)C#Cc2ccc(C#C/C(C)=C/COc3ccc(C[C@@H](OCC)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-] ZINC000095607633 562782897 /nfs/dbraw/zinc/78/28/97/562782897.db2.gz YOMDLKBBWMZRJD-DTVWLFMKSA-N -2 0 650.768 6.505 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095611227 562784895 /nfs/dbraw/zinc/78/48/95/562784895.db2.gz QOLHWXNSCZGWHK-HYDJEGTCSA-N -3 0 827.921 5.028 1 30 in-vitro KKEFRL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(Cl)cc2)OC1=O ZINC000096938006 562804385 /nfs/dbraw/zinc/80/43/85/562804385.db2.gz JIXBUPCOHAIJPC-KIIUFDBLSA-N -2 0 655.140 6.294 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053585 562806438 /nfs/dbraw/zinc/80/64/38/562806438.db2.gz BELREXFXQRQIOE-JGCGQSQUSA-N -2 0 610.798 7.030 1 30 KKEFRL CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)=C3[O-] ZINC000101585738 562811342 /nfs/dbraw/zinc/81/13/42/562811342.db2.gz SUULLHWCJDOMBX-UHFFFAOYSA-N -2 0 528.733 9.383 1 30 KKEFRL CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C([O-])OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101706696 562812016 /nfs/dbraw/zinc/81/20/16/562812016.db2.gz BZQMKTCQZSTGQS-ISVMRZDUSA-N -2 0 548.720 7.838 1 30 KKEFRL CCCCCCCCCCCCCCCCO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1O ZINC000105522141 562825394 /nfs/dbraw/zinc/82/53/94/562825394.db2.gz WWQHVSUMZZPDGQ-GPXNEJASSA-N -2 0 611.610 5.206 1 30 KKEFRL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000150351243 562843245 /nfs/dbraw/zinc/84/32/45/562843245.db2.gz CJOZHMMQXWACBU-YPEHOIGNSA-N -3 0 873.762 8.613 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC(C)(C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNC(C)(C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150590288 562846139 /nfs/dbraw/zinc/84/61/39/562846139.db2.gz RAGKDAMCOZYVFA-JZTLMNBPSA-N -2 0 688.774 5.985 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169317743 562856006 /nfs/dbraw/zinc/85/60/06/562856006.db2.gz WIIDKYKERXWVJN-AEXLGIBJSA-N -3 0 776.917 5.736 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@](OCCCCCCCCCCCOc1ccccc1)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169360147 562864121 /nfs/dbraw/zinc/86/41/21/562864121.db2.gz ZJYPDRKUSDIWCU-GNKWGMDDSA-N -3 0 784.896 5.318 1 30 KKEFRL C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](C[C@H](O)C(C)(C)OC)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C([O-])c3ccc(O)c(O)c3)C1=O)C2=O ZINC000299831587 562885611 /nfs/dbraw/zinc/88/56/11/562885611.db2.gz CUGYULTVVPEDBO-ZEJNRCRXSA-N -2 0 650.853 7.734 1 30 KKEFRL C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](C[C@H](O)C(C)(C)OC)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C([O-])c3ccc(O)c(O)c3)C1=O)C2=O ZINC000299831578 562885631 /nfs/dbraw/zinc/88/56/31/562885631.db2.gz CUGYULTVVPEDBO-GPKAZVGASA-N -2 0 650.853 7.734 1 30 KKEFRL CCCCCCCCCC(=O)Oc1ccc(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000473106916 562898316 /nfs/dbraw/zinc/89/83/16/562898316.db2.gz ZLQJHNGWIZNVRW-BJKOFHAPSA-N -2 0 644.551 5.208 1 30 KKEFRL Cc1c(CC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(=O)[O-] ZINC000473247860 562905003 /nfs/dbraw/zinc/90/50/03/562905003.db2.gz IYOMUMGOCXYDNW-UHFFFAOYSA-N -2 0 572.101 7.205 1 30 KKEFRL Cc1c(CC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(=O)[O-] ZINC000473248356 562905060 /nfs/dbraw/zinc/90/50/60/562905060.db2.gz NDHNPJAOYJVUSM-UHFFFAOYSA-N -2 0 544.047 6.425 1 30 KKEFRL C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC(CCC=C(C)C)=CC[C@@]4(C)C(=O)[O-])[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)[O-] ZINC000653708719 562907981 /nfs/dbraw/zinc/90/79/81/562907981.db2.gz ARVRKAPMVNCXMR-YBXUAVSNSA-N -2 0 618.899 9.902 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccn(CC(=O)[O-])n5)=CC[C@@]34C)[C@@H]12 ZINC000653726475 562909173 /nfs/dbraw/zinc/90/91/73/562909173.db2.gz OCZVRRGYXHXNIE-WTCXIDIBSA-N -2 0 562.795 7.703 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653737505 562909808 /nfs/dbraw/zinc/90/98/08/562909808.db2.gz PYCMTRKHMLZMCZ-IYFAHJLCSA-N -2 0 558.803 9.120 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(CCC(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653740431 562910125 /nfs/dbraw/zinc/91/01/25/562910125.db2.gz FXZKUIVIGMIUKD-NCJXYFHGSA-N -2 0 586.857 9.439 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccc(OC)c2)cc1 ZINC000036178880 541108892 /nfs/dbraw/zinc/10/88/92/541108892.db2.gz WFNXESYFHAMZSY-ZWKXJJLDSA-N -2 0 631.791 8.448 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])cc2OC)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000014087974 561736188 /nfs/dbraw/zinc/73/61/88/561736188.db2.gz FDJAQZAHMLOHQY-CPEABZCDSA-N -2 0 542.738 6.923 1 30 KKEFRL CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026481562 561791789 /nfs/dbraw/zinc/79/17/89/561791789.db2.gz WFYTVKFZGPQSNX-UHFFFAOYSA-N -2 0 559.710 5.781 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccc(F)cc2)cc1 ZINC000026577699 561802238 /nfs/dbraw/zinc/80/22/38/561802238.db2.gz VPDXXMSRYOJRQM-UHFFFAOYSA-N -2 0 617.671 6.591 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)[C@@H](C)c2ccccc2)cc1 ZINC000026577692 561802241 /nfs/dbraw/zinc/80/22/41/561802241.db2.gz KWOHPMJIVDNXCK-IBGZPJMESA-N -2 0 613.708 7.013 1 30 KKEFRL CCCCc1nc(SC)c([C@@H](C)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578030 561802594 /nfs/dbraw/zinc/80/25/94/561802594.db2.gz YVMCKTRCEGFQBI-JOCHJYFZSA-N -2 0 620.797 6.244 1 30 KKEFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000027084838 561835998 /nfs/dbraw/zinc/83/59/98/561835998.db2.gz OFDIKOOMKZNYSX-LLSPMSDFSA-N -2 0 510.671 5.852 1 30 KKEFRL CCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])cc1 ZINC000027890378 561889829 /nfs/dbraw/zinc/88/98/29/561889829.db2.gz ABSJDIWFRVISBD-UHFFFAOYSA-N -2 0 603.741 6.478 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000027987174 561892334 /nfs/dbraw/zinc/89/23/34/561892334.db2.gz XHZHMNLFNUGHTN-WJOKGBTCSA-N -2 0 615.839 7.697 1 30 KKEFRL C#CCOc1nc(-c2ccnc(-c3nc(=O)o[n-]3)c2)nc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028088272 561899584 /nfs/dbraw/zinc/89/95/84/561899584.db2.gz BYCLKBXHEZQIHD-UHFFFAOYSA-N -2 0 628.667 5.205 1 30 KKEFRL C#CCOc1nc(-c2ccnc(-c3nc(=S)o[n-]3)c2)nc([N-]S(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC ZINC000028088512 561899600 /nfs/dbraw/zinc/89/96/00/561899600.db2.gz HTNBCWLAXCOARB-UHFFFAOYSA-N -2 0 631.696 5.009 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462573 561925535 /nfs/dbraw/zinc/92/55/35/561925535.db2.gz MFSBODFLFYAJJW-JHOUSYSJSA-N -2 0 582.561 5.541 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(COP(=O)([O-])[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OP(=O)([O-])[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028713632 561954061 /nfs/dbraw/zinc/95/40/61/561954061.db2.gz UVNFBGFIVPECIA-ROUWMTJPSA-N -4 0 602.686 7.231 1 30 KKEFRL CCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1 ZINC000031706041 562036231 /nfs/dbraw/zinc/03/62/31/562036231.db2.gz XOHABRRTQMIREI-PMERELPUSA-N -2 0 730.939 8.443 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12 ZINC000036124913 562047515 /nfs/dbraw/zinc/04/75/15/562047515.db2.gz MUFHTXZKTCEFJW-UHFFFAOYSA-N -2 0 541.732 6.753 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(Oc2cc3ccccc3[nH]2)cc1 ZINC000036178921 562049957 /nfs/dbraw/zinc/04/99/57/562049957.db2.gz ZVNRWOLYWGGLNB-KKUMVYOXSA-N -2 0 626.775 9.134 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2O)c1C(=O)[O-] ZINC000037858522 562062056 /nfs/dbraw/zinc/06/20/56/562062056.db2.gz JGPBXRRAMKDFRA-UHFFFAOYSA-N -2 0 523.626 6.926 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2cccc(CC(=O)[O-])c2)c1C(=O)[O-] ZINC000038158690 562070224 /nfs/dbraw/zinc/07/02/24/562070224.db2.gz OSATYCHNKHIBHK-UHFFFAOYSA-N -2 0 521.654 7.149 1 30 KKEFRL CCCCCCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-] ZINC000043307521 562647542 /nfs/dbraw/zinc/64/75/42/562647542.db2.gz VXJCHJCALIVNNZ-UHFFFAOYSA-N -2 0 510.671 7.713 1 30 KKEFRL CCCCCCCc1nc(S(=O)(=O)Cc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000043317766 562647630 /nfs/dbraw/zinc/64/76/30/562647630.db2.gz YRSDYWMLTOZXGW-UHFFFAOYSA-N -2 0 651.785 7.544 1 30 KKEFRL CCCCCCCCCCOc1cccc(OCCCCCCON=C(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)c1 ZINC000043490844 562648687 /nfs/dbraw/zinc/64/86/87/562648687.db2.gz XYLOYPFNRKLQEE-UHFFFAOYSA-N -2 0 617.783 9.011 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000043531557 562649075 /nfs/dbraw/zinc/64/90/75/562649075.db2.gz HZVNKGUULBQQTM-DTXPUJKBSA-N -2 0 647.854 5.476 1 30 KKEFRL CCCCCCCCCN(CCCCCCCCC)C(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587251 562650000 /nfs/dbraw/zinc/65/00/00/562650000.db2.gz ONOSJGWSKVNVID-UHFFFAOYSA-N -3 0 542.758 6.832 1 30 KKEFRL CCCCCCCCCCCCCCOC[C@H](COc1ccc(-c2nc(=O)o[n-]2)cc1)Oc1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000044018587 562651508 /nfs/dbraw/zinc/65/15/08/562651508.db2.gz XARZVJQNXSCCCD-GDLZYMKVSA-N -2 0 608.736 7.330 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044069776 562652139 /nfs/dbraw/zinc/65/21/39/562652139.db2.gz QPEVPTKEWGBZIR-UHFFFAOYSA-N -3 0 570.812 7.661 1 30 KKEFRL C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)[O-])C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)[O-] ZINC000044306896 562653842 /nfs/dbraw/zinc/65/38/42/562653842.db2.gz HMOMGSPWDYKCAH-JJPOTAKPSA-N -2 0 572.783 6.786 1 30 KKEFRL CC(C)(C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000045285903 562660142 /nfs/dbraw/zinc/66/01/42/562660142.db2.gz RMEITWRACWKQHJ-WRPPASFKSA-N -3 0 516.675 5.817 1 30 KKEFRL CCc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(CC)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049746408 562674442 /nfs/dbraw/zinc/67/44/42/562674442.db2.gz BFEBDLRJQJLSTO-MHZLTWQESA-N -2 0 616.772 6.484 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@](C)(CC)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049777565 562680250 /nfs/dbraw/zinc/68/02/50/562680250.db2.gz XKJMVGHQWJKMMP-VFEFVEPCSA-N -2 0 598.865 8.531 1 30 KKEFRL C=C(C)C(C)(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C ZINC000049823173 562687063 /nfs/dbraw/zinc/68/70/63/562687063.db2.gz DETNYAODLCRBJF-IXZXFQMJSA-N -3 0 742.972 5.365 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccc(C(=O)[O-])cn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049889307 562691973 /nfs/dbraw/zinc/69/19/73/562691973.db2.gz QNVZDTLVSIXTNW-FNMQBJPPSA-N -2 0 718.976 8.466 1 30 KKEFRL CC(C)Oc1ccc2c(c1)C(=O)C(C1=C([O-])c3ccc4c(c3C(=O)C1=O)C=CC(C)(C)O4)=C(C1=C([O-])C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O ZINC000058581978 562699912 /nfs/dbraw/zinc/69/99/12/562699912.db2.gz ZVBISPYFMMOSDB-UHFFFAOYSA-N -2 0 724.718 7.300 1 30 KKEFRL CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2C#N)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073280750 562737440 /nfs/dbraw/zinc/73/74/40/562737440.db2.gz STADHDDPEVIIQA-UHFFFAOYSA-N -2 0 576.458 5.615 1 30 KKEFRL CCCCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1F ZINC000073353299 562738343 /nfs/dbraw/zinc/73/83/43/562738343.db2.gz JKJDDEJFWSHVID-DSITVLBTSA-N -2 0 577.675 5.814 1 30 KKEFRL CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC ZINC000095537522 562754416 /nfs/dbraw/zinc/75/44/16/562754416.db2.gz DRIOUCYVQAZIBR-PKQJIMMGSA-N -2 0 773.864 6.095 1 30 KKEFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C#N)cc2)c1 ZINC000095547753 562758845 /nfs/dbraw/zinc/75/88/45/562758845.db2.gz GJFOCANYFVUXTR-ZAQUEYBZSA-N -2 0 812.820 6.009 1 30 KKEFRL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095560696 562763132 /nfs/dbraw/zinc/76/31/32/562763132.db2.gz KCCCPXKQCGHGDT-LMXLVEHLSA-N -2 0 794.866 7.850 1 30 KKEFRL O=C(C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095561390 562763383 /nfs/dbraw/zinc/76/33/83/562763383.db2.gz YKAGAUKZQSESET-DVZOWYKESA-N -3 0 794.866 7.850 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095596288 562776930 /nfs/dbraw/zinc/77/69/30/562776930.db2.gz IKJUOWYSEOXBTI-CXPRXKGZSA-N -3 0 661.833 5.956 1 30 KKEFRL CCCCCCCC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597228 562777195 /nfs/dbraw/zinc/77/71/95/562777195.db2.gz VURZYWPRAJILCP-IJXWMGFQSA-N -3 0 663.849 6.180 1 30 KKEFRL CCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000095610978 562784730 /nfs/dbraw/zinc/78/47/30/562784730.db2.gz WLXKEGHTCVIASH-UHFFFAOYSA-N -2 0 746.933 6.331 1 30 KKEFRL CCN=Cc1c([O-])c(O)c(C(C)C)c2c1C(=O)C(C1=C(C)C(=O)c3c(c(C=NCC)c([O-])c(O)c3C(C)C)C1=O)=C(C)C2=O ZINC000096907491 562799098 /nfs/dbraw/zinc/79/90/98/562799098.db2.gz ZCVGIGCESGLCNC-KSFZRBHCSA-N -2 0 600.668 5.725 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2OCC(=O)[O-])cc1 ZINC000096915521 562801006 /nfs/dbraw/zinc/80/10/06/562801006.db2.gz VKEIXJJJVRMDSS-NBVRZTHBSA-N -2 0 510.627 7.044 1 30 KKEFRL CCCCCCCCCCCCCCCC[C@H](O[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2cnc3c2ncnc3N)O1)C(=O)[O-] ZINC000103270056 562822843 /nfs/dbraw/zinc/82/28/43/562822843.db2.gz MKXBYTDGQIPPAV-KMDXXIMOSA-N -2 0 595.678 6.320 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2c(c(C#Cc3ccc(OCCCCc4cccc(F)c4C)cc3)ccc2F)n1CCCC(=O)[O-] ZINC000114181311 562827815 /nfs/dbraw/zinc/82/78/15/562827815.db2.gz SILHYVDKGHXGBL-UHFFFAOYSA-N -2 0 601.690 7.610 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000150339880 562843143 /nfs/dbraw/zinc/84/31/43/562843143.db2.gz UXKLQDCALAWFIU-HYTFLJQGSA-N -3 0 734.880 5.430 1 30 in-vitro KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000150339888 562843144 /nfs/dbraw/zinc/84/31/44/562843144.db2.gz 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KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000049765529 541109116 /nfs/dbraw/zinc/10/91/16/541109116.db2.gz NIZPHDRZMFQVLV-KBGVDSEZSA-N -2 0 652.813 8.988 1 30 KKEFRL CC1(C)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](C(=O)[O-])O2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000095099375 291915357 /nfs/dbraw/zinc/91/53/57/291915357.db2.gz ZDUIPIAYTYKORU-AORKNIODSA-N -2 0 630.819 5.358 1 30 biogenic,in-vitro KKEFRL COc1ccc(C(=O)/C=C/c2ccc(Oc3cc(C(=O)/C=C\c4ccc(O)cc4)c([O-])cc3OC)cc2)c([O-])c1 ZINC000095914854 291979715 /nfs/dbraw/zinc/97/97/15/291979715.db2.gz KGGDBGGPDRWGEC-AUYDJSIHSA-N -2 0 538.552 6.405 1 30 biogenic,in-vitro KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000025969718 561763242 /nfs/dbraw/zinc/76/32/42/561763242.db2.gz FXTCAQPTKOAIQP-AGOCENNXSA-N -2 0 598.865 8.531 1 30 KKEFRL 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CCCCCCCCCCCC(CCCCCCCCCCC)NC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043562073 562649742 /nfs/dbraw/zinc/64/97/42/562649742.db2.gz KFNCHASNHYLMKX-UHFFFAOYSA-N -3 0 612.893 8.829 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](C)CC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043589880 562650076 /nfs/dbraw/zinc/65/00/76/562650076.db2.gz VQXDEJIFHPVFMO-VWIZAEKASA-N -2 0 570.811 7.751 1 30 KKEFRL CCCCCCCCCCCCSCCCCC(=O)NCCCCCCCCCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000043860771 562651064 /nfs/dbraw/zinc/65/10/64/562651064.db2.gz LFAGRKLGQKRCDV-GDLZYMKVSA-N -2 0 614.934 7.872 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2cccc(/C=C/C(=O)[O-])c2)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043920159 562651245 /nfs/dbraw/zinc/65/12/45/562651245.db2.gz ICZISTFLDDMSJH-RMXCHUOKSA-N -2 0 538.750 7.314 1 30 KKEFRL CCCCCCCC(CCCCCCC)NC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044070146 562652194 /nfs/dbraw/zinc/65/21/94/562652194.db2.gz SMOBWINCNLWSET-UHFFFAOYSA-N -3 0 500.677 5.708 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2Oc2cccc(C(=O)[O-])c2)cc1 ZINC000049695198 562670281 /nfs/dbraw/zinc/67/02/81/562670281.db2.gz WHYWFKCKXNARAB-UHFFFAOYSA-N -2 0 658.836 10.328 1 30 KKEFRL CC(C)c1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C(C)C)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049745694 562674016 /nfs/dbraw/zinc/67/40/16/562674016.db2.gz VKAOMICPAPXQFD-LJAQVGFWSA-N -2 0 644.826 8.018 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6CCC[C@H]6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049793941 562685316 /nfs/dbraw/zinc/68/53/16/562685316.db2.gz DSRYMXRJMGCHMU-BLUISWKYSA-N -2 0 596.849 8.141 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049841647 562688540 /nfs/dbraw/zinc/68/85/40/562688540.db2.gz YCMKOHGHLOKOCM-CHQNGUEUSA-N -2 0 661.881 5.866 1 30 KKEFRL CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCC(=O)[O-])c3cc(C(=O)[O-])ccc32)cc1 ZINC000059182357 562701806 /nfs/dbraw/zinc/70/18/06/562701806.db2.gz CILKLAAENJJNEQ-UHFFFAOYSA-N -2 0 521.610 5.938 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1Oc1nc(=O)o[n-]1 ZINC000066114619 562712365 /nfs/dbraw/zinc/71/23/65/562712365.db2.gz KVESHABINXPVER-UOEOWSRYSA-N -2 0 554.728 6.176 1 30 KKEFRL CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000067957581 562715639 /nfs/dbraw/zinc/71/56/39/562715639.db2.gz PNRVAHOSWLWYPO-QJUVDKAYSA-N -2 0 690.783 5.228 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000071318728 562718646 /nfs/dbraw/zinc/71/86/46/562718646.db2.gz IROFWIITUYIBFY-UHFFFAOYSA-N -3 0 555.797 7.868 1 30 KKEFRL COc1ccc2c(c1)C(=O)C([O-])=C(C1=C(C3=C([O-])c4ccc(OC)cc4C(=O)C3=O)C(=O)c3c(ccc4c3CCC(C)(C)O4)C1=O)C2=O ZINC000072123761 562724977 /nfs/dbraw/zinc/72/49/77/562724977.db2.gz DXJRDCDDNOYOSI-UHFFFAOYSA-N -2 0 646.604 5.266 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000073047725 562733314 /nfs/dbraw/zinc/73/33/14/562733314.db2.gz ZTROUPGCRHSXAO-RTKWQOCYSA-N -2 0 570.811 7.895 1 30 KKEFRL C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COP(=O)([O-])[O-] ZINC000082165137 562741433 /nfs/dbraw/zinc/74/14/33/562741433.db2.gz RPHAOFQBHXEBJL-QDNFKKIJSA-N -2 0 648.730 5.361 1 30 KKEFRL CC1(C)C=Cc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)C3=O)O1 ZINC000095535844 562753857 /nfs/dbraw/zinc/75/38/57/562753857.db2.gz DIAPMCYUCQBGSA-UHFFFAOYSA-N -2 0 748.740 7.697 1 30 KKEFRL N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(C(=O)[O-])c1 ZINC000095584350 562773240 /nfs/dbraw/zinc/77/32/40/562773240.db2.gz PZPJXQOCPSYGJH-UHFFFAOYSA-N -2 0 512.956 5.021 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095595965 562776878 /nfs/dbraw/zinc/77/68/78/562776878.db2.gz HXNDDBVXFZGURK-OLXFRBERSA-N -3 0 675.860 6.347 1 30 KKEFRL COC(=O)/C(C(=O)c1cc(Br)c([O-])c(Br)c1)=C(/C(=O)OC)c1cc(Br)c([O-])c(Br)c1 ZINC000096903363 562797935 /nfs/dbraw/zinc/79/79/35/562797935.db2.gz WOJXBWZIOKWNOU-BUHFOSPRSA-N -2 0 671.914 5.130 1 30 KKEFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C[C@H]6SC(=O)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103209426 562816606 /nfs/dbraw/zinc/81/66/06/562816606.db2.gz OOLSLFDWEBYNOT-RRLTYMFXSA-N -2 0 626.860 7.514 1 30 KKEFRL CCCCCCCCCCCCCCC[C@@H](CC(=O)[O-])O[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 ZINC000103270051 562822841 /nfs/dbraw/zinc/82/28/41/562822841.db2.gz KNXINQGCQHUJJE-CCDWMCETSA-N -2 0 586.663 5.757 1 30 KKEFRL O=C1N/C=C\c2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])CCNC(=O)/C(=N/[O-])Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])C/C1=N\[O-] ZINC000150345650 562843197 /nfs/dbraw/zinc/84/31/97/562843197.db2.gz ZDBNBLMYAGHTJD-HIHPLZGUSA-N -4 0 938.218 7.937 1 30 in-vivo KKEFRL C=CCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519413 562843483 /nfs/dbraw/zinc/84/34/83/562843483.db2.gz VUUFRVZCPZFAIH-KQLKVHEBSA-N -2 0 755.011 10.148 1 30 KKEFRL NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@H](Cc1cc(Br)cc(C2(C(F)(F)F)N=N2)c1)NC(=O)c1cc(Br)cc(C2(C(F)(F)F)N=N2)c1 ZINC000150535059 562843908 /nfs/dbraw/zinc/84/39/08/562843908.db2.gz YUNUIMOYSNLOPJ-VXKWHMMOSA-N -2 0 919.315 6.354 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNCCCCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150544707 562844348 /nfs/dbraw/zinc/84/43/48/562844348.db2.gz QMHQPBJBVKIATH-PUHRYQSPSA-N -4 0 800.990 9.109 1 30 KKEFRL C=C1CCC[C@H]2[C@](C)(Cc3cc(C(=O)OC)c(O)c(N=C4C=C([O-])C(O)C(=C[C@]5(C)[C@@H](C)CC[C@]6(C)C(C)=CCC[C@@H]56)C4=O)c3O)[C@@H](C)CC[C@]12C ZINC000150545843 562844419 /nfs/dbraw/zinc/84/44/19/562844419.db2.gz LQGPHGHZVNVKFV-JDUMOFNPSA-N -2 0 713.956 9.674 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CN[C@H](C(=O)[O-])c1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C(=O)[O-])c1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150547138 562844491 /nfs/dbraw/zinc/84/44/91/562844491.db2.gz YHZWUPFOSGSKER-RNYYWHERSA-N -2 0 784.862 7.910 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CN[C@@H](CS)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CS)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150581991 562845510 /nfs/dbraw/zinc/84/55/10/562845510.db2.gz XEOIZSNSKWBWQT-GYDWCZOJSA-N -2 0 724.854 5.024 1 30 KKEFRL C=C1CC[C@@H]2[C@](C)(COC(=O)c3ccccc3C(=O)[O-])[C@H](OC(=O)c3ccccc3C(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000169346713 562861827 /nfs/dbraw/zinc/86/18/27/562861827.db2.gz VCIKXTAUHLKMSX-DHLFFLCHSA-N -2 0 628.674 5.894 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169360672 562864162 /nfs/dbraw/zinc/86/41/62/562864162.db2.gz QBTROWHSMGZXCV-MDUKBPMTSA-N -3 0 784.896 5.318 1 30 in-vitro KKEFRL CCCCCCCCCCCCCCCCO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O ZINC000195502553 562872023 /nfs/dbraw/zinc/87/20/23/562872023.db2.gz WWQHVSUMZZPDGQ-WPFOTENUSA-N -2 0 611.610 5.206 1 30 KKEFRL Cc1c(CCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCC(=O)[O-] ZINC000473249743 562905164 /nfs/dbraw/zinc/90/51/64/562905164.db2.gz YNAKCKVBIRBVSO-UHFFFAOYSA-N -2 0 572.101 7.205 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])c(Cl)c5)=CC[C@@]34C)[C@@H]12 ZINC000653727961 562909297 /nfs/dbraw/zinc/90/92/97/562909297.db2.gz AMDLFQTWXJDEPS-CNYWEUNBSA-N -2 0 593.248 9.774 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])c(F)c5)=CC[C@@]34C)[C@@H]12 ZINC000653728142 562909304 /nfs/dbraw/zinc/90/93/04/562909304.db2.gz ZKHRHUDBEOGJKP-CNYWEUNBSA-N -2 0 576.793 9.259 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[N-]S(=O)(=O)C3CC3)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653733688 562909534 /nfs/dbraw/zinc/90/95/34/562909534.db2.gz JORQZWYPCSNLCZ-VCWZBATLSA-N -2 0 661.949 8.644 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[N-]S(=O)(=O)C(C)C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653733729 562909551 /nfs/dbraw/zinc/90/95/51/562909551.db2.gz VWRPZIKODKFQLV-VCWZBATLSA-N -2 0 663.965 8.890 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653745056 562910343 /nfs/dbraw/zinc/91/03/43/562910343.db2.gz YOVLYYZZWDKQNC-ACOJRALZSA-N -2 0 629.882 8.627 1 30 KKEFRL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc(O)c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937386 574412680 /nfs/dbraw/zinc/41/26/80/574412680.db2.gz FGJNOXMHWXEMHU-QACOKOLOSA-N -2 0 622.799 7.286 1 30 endogenous,in-man KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccncc2)cc1 ZINC000036178959 541108793 /nfs/dbraw/zinc/10/87/93/541108793.db2.gz JKKRVAXVBXZCTF-HWNQJZBBSA-N -2 0 602.753 7.835 1 30 KKEFRL CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)[O-])cc3)cc2)cc1)C(=O)[O-] ZINC000003926352 561686764 /nfs/dbraw/zinc/68/67/64/561686764.db2.gz PPRHTQAPLDSYQI-TXCJTKGJSA-N -2 0 622.714 5.724 1 30 KKEFRL CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)[O-])cc3)c2)cc1)C(=O)[O-] ZINC000003926355 561686812 /nfs/dbraw/zinc/68/68/12/561686812.db2.gz LMKKIEZOWSKCSP-TXCJTKGJSA-N -2 0 622.714 5.724 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCC)cc1 ZINC000013741877 561726229 /nfs/dbraw/zinc/72/62/29/561726229.db2.gz NKIAPFIOCNCLLN-UHFFFAOYSA-N -2 0 529.684 5.806 1 30 KKEFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000013834871 561734246 /nfs/dbraw/zinc/73/42/46/561734246.db2.gz OFDIKOOMKZNYSX-ZGMBNPPFSA-N -2 0 510.671 5.852 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000026402173 561788676 /nfs/dbraw/zinc/78/86/76/561788676.db2.gz LXJGGUCREHVQTE-UHFFFAOYSA-N -2 0 563.701 6.055 1 30 KKEFRL CCCCc1nc(SCCCCOC(C)=O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026403870 561789208 /nfs/dbraw/zinc/78/92/08/561789208.db2.gz HASPDSSLPCUTJO-UHFFFAOYSA-N -2 0 644.816 5.677 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCC(C)C)cc1 ZINC000026404589 561789724 /nfs/dbraw/zinc/78/97/24/561789724.db2.gz LJSWYSBDFNBMNP-UHFFFAOYSA-N -2 0 559.710 5.636 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccc3ccccc3c2)cc1 ZINC000026577611 561801937 /nfs/dbraw/zinc/80/19/37/561801937.db2.gz WYYMQKDKBDBRNQ-UHFFFAOYSA-N -2 0 649.741 7.605 1 30 KKEFRL CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCC2)cc1 ZINC000026578068 561802630 /nfs/dbraw/zinc/80/26/30/561802630.db2.gz HMNAZNFDSYYJDN-UHFFFAOYSA-N -2 0 570.737 5.354 1 30 KKEFRL CCCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCC)cc1 ZINC000026578147 561802784 /nfs/dbraw/zinc/80/27/84/561802784.db2.gz JOJQJQZERRUIPG-UHFFFAOYSA-N -2 0 565.664 6.399 1 30 KKEFRL CCCc1nc(SC)c([C@@](O)(Cc2ccccc2)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578644 561803680 /nfs/dbraw/zinc/80/36/80/561803680.db2.gz WAMWWAFDBORYFI-QNGWXLTQSA-N -2 0 698.867 6.180 1 30 KKEFRL CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579127 561804250 /nfs/dbraw/zinc/80/42/50/561804250.db2.gz UJRMSYVTUQGXJW-WJOKGBTCSA-N -2 0 690.766 5.890 1 30 KKEFRL CCCCc1ncc(C(=O)[O-])n1Cc1ccc(-c2ccccc2NS(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027849162 561885894 /nfs/dbraw/zinc/88/58/94/561885894.db2.gz ODCJVXLDEVNVEY-UHFFFAOYSA-N -2 0 532.622 5.301 1 30 KKEFRL CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[N-]S(=O)(=O)c2ccccc2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1 ZINC000028822194 561966745 /nfs/dbraw/zinc/96/67/45/561966745.db2.gz UFQPKBCEKLJDNT-BBANNHEPSA-N -2 0 597.759 5.859 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCC2CCCCC2)cc1 ZINC000036178874 562049787 /nfs/dbraw/zinc/04/97/87/562049787.db2.gz VOJITUVJGDXCLU-MJPIYRIWSA-N -2 0 607.813 8.820 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccc(OC)n2)cc1 ZINC000036179013 562049978 /nfs/dbraw/zinc/04/99/78/562049978.db2.gz ZXQMFOGQYCOXHJ-GGNXQEJZSA-N -2 0 632.779 7.843 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2OC)c1C(=O)[O-] ZINC000037858527 562062063 /nfs/dbraw/zinc/06/20/63/562062063.db2.gz WQRAXOCNTFONBF-UHFFFAOYSA-N -2 0 537.653 7.229 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000042806183 562089400 /nfs/dbraw/zinc/08/94/00/562089400.db2.gz MSNAKZNMWSLHBV-FELNDTMTSA-N -2 0 582.822 8.061 1 30 KKEFRL C=C1C(=O)C(=O)C(CCCCCCCCCCCCCCC2=C(OC(C)=O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1OC(C)=O ZINC000085738151 560066859 /nfs/dbraw/zinc/06/68/59/560066859.db2.gz NTZRXIPBNHAVAU-UHFFFAOYSA-N -2 0 586.678 6.050 1 30 biogenic,in-vitro KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2cc(C(=O)[O-])ccc2N)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043427026 562648494 /nfs/dbraw/zinc/64/84/94/562648494.db2.gz KPDGYQNFZJIGGU-QUCVIOJBSA-N -2 0 527.727 6.496 1 30 KKEFRL Cc1onc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000043511357 562648738 /nfs/dbraw/zinc/64/87/38/562648738.db2.gz GXVHPQTZFVGYHA-UHFFFAOYSA-N -2 0 548.383 5.782 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@H](C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043589907 562650090 /nfs/dbraw/zinc/65/00/90/562650090.db2.gz KYTWIODTMDIJEV-AODKPIIZSA-N -2 0 570.811 7.751 1 30 KKEFRL C#CCOc1ccc(C[C@@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC)cc1 ZINC000043860923 562651060 /nfs/dbraw/zinc/65/10/60/562651060.db2.gz DYEIZFCEKFBLDA-BMMGBYBSSA-N -2 0 549.689 6.873 1 30 KKEFRL CC(C)(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C)C(=O)[O-] ZINC000044032011 562651707 /nfs/dbraw/zinc/65/17/07/562651707.db2.gz KZYGGFKOMZFMNF-CNTYEJSOSA-N -2 0 598.821 7.464 1 30 KKEFRL Cc1cccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5cccc(C)c5)[n-]4)cc3)[n-]c(=O)c2C#N)c1 ZINC000049745607 562673957 /nfs/dbraw/zinc/67/39/57/562673957.db2.gz AGCNCYMMSDRCPW-RUZDIDTESA-N -2 0 588.718 5.976 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H]6CCCC[C@H]6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049780325 562681618 /nfs/dbraw/zinc/68/16/18/562681618.db2.gz FQTNNGZGGJLNFG-VKLUFWTOSA-N -2 0 610.876 8.531 1 30 KKEFRL Cc1c2c(cc(OS(=O)(=O)[O-])cc2C(F)(F)F)n(Cc2c(F)c(F)c(F)c(F)c2F)c1-c1ccc(OS(=O)(=O)[O-])cc1 ZINC000049807982 562686565 /nfs/dbraw/zinc/68/65/65/562686565.db2.gz HJYJIOSCEICCNV-UHFFFAOYSA-N -2 0 647.474 5.743 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000049832538 562687214 /nfs/dbraw/zinc/68/72/14/562687214.db2.gz MQBQSPXHYIAXMH-DWKCSLMOSA-N -2 0 705.826 8.106 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OC)c3ccccc3n2)cc1 ZINC000049933045 562694837 /nfs/dbraw/zinc/69/48/37/562694837.db2.gz OBGQDUHQIDGZKM-ZWKXJJLDSA-N -2 0 682.839 8.997 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000071297015 562717713 /nfs/dbraw/zinc/71/77/13/562717713.db2.gz CYXXAPIMVSMANQ-UHFFFAOYSA-N -3 0 583.851 8.648 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)[O-])CCC(=O)[O-] ZINC000071317875 562718384 /nfs/dbraw/zinc/71/83/84/562718384.db2.gz WHKZWJNADNPHSY-UHFFFAOYSA-N -2 0 525.815 8.803 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000071318266 562718483 /nfs/dbraw/zinc/71/84/83/562718483.db2.gz SOULLJQNUPRHHJ-UHFFFAOYSA-N -3 0 613.877 9.258 1 30 KKEFRL CCCCCCCCc1ccc(OC[C@H](O)Cn2cc(C(=O)CCCCC(=O)[O-])c3cc(C(=O)[O-])ccc32)cc1 ZINC000072107480 562721277 /nfs/dbraw/zinc/72/12/77/562721277.db2.gz MUGBIXPOXCLYLR-RUZDIDTESA-N -2 0 551.680 6.510 1 30 KKEFRL O=C(/C=C/c1ccccc1-c1ccccc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1[O-])c1ccc(OCc2ccccc2)cc1[O-] ZINC000072129937 562726603 /nfs/dbraw/zinc/72/66/03/562726603.db2.gz ZOTYIUGPGKYMHI-FQHZWJPGSA-N -2 0 658.750 9.715 1 30 KKEFRL CCCCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1F ZINC000073353291 562738319 /nfs/dbraw/zinc/73/83/19/562738319.db2.gz JKJDDEJFWSHVID-SDHOMARFSA-N -2 0 577.675 5.814 1 30 KKEFRL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc(O)cc2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000085645791 562753341 /nfs/dbraw/zinc/75/33/41/562753341.db2.gz GKVFSHUQIVDFCJ-DVZOWYKESA-N -2 0 715.970 7.088 1 30 KKEFRL CC(/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](OC(=O)CCC(=O)[O-])CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@H](OC(=O)CCC(=O)[O-])CC1(C)C ZINC000095545536 562758149 /nfs/dbraw/zinc/75/81/49/562758149.db2.gz MUSBCQQQJBPMIT-GFHZWLIOSA-N -2 0 796.998 9.737 1 30 in-vivo KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095591564 562775694 /nfs/dbraw/zinc/77/56/94/562775694.db2.gz PUXFUQCRMVSHJV-ZKWZXPTPSA-N -2 0 655.917 7.648 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095593300 562776206 /nfs/dbraw/zinc/77/62/06/562776206.db2.gz IFOOPAVVSSDETE-GPEUDRLKSA-N -3 0 625.759 5.685 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccnc2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095594988 562776579 /nfs/dbraw/zinc/77/65/79/562776579.db2.gz XQLQJQOBVXJPIE-IOVUFARHSA-N -3 0 652.785 5.594 1 30 KKEFRL CCCCCCC[C@@H](O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597976 562777330 /nfs/dbraw/zinc/77/73/30/562777330.db2.gz ABWNNZXMHIRIIT-LVZPRDKESA-N -3 0 663.849 5.748 1 30 KKEFRL O=C([O-])COc1cc(C(=O)[O-])ccc1C(=O)/C=C/c1cccc(OCCCCOc2ccc(Cl)cc2)c1 ZINC000096915519 562801011 /nfs/dbraw/zinc/80/10/11/562801011.db2.gz AHFBRGXHFWOHCD-AWNIVKPZSA-N -2 0 524.953 5.636 1 30 KKEFRL O=C([O-])c1cccc(N2C3=C(C(=O)CCC3)C(c3cccc(C4C5=C(CCCC5=O)N(c5cccc(C(=O)[O-])c5)C5=C4C(=O)CCC5)c3)C3=C2CCCC3=O)c1 ZINC000098084044 562805560 /nfs/dbraw/zinc/80/55/60/562805560.db2.gz WPAFPKGQPFHHIV-UHFFFAOYSA-N -2 0 748.832 8.319 1 30 KKEFRL CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C([O-])OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101164743 562809568 /nfs/dbraw/zinc/80/95/68/562809568.db2.gz SBJGFRHLHVBLNS-AWYDNWMNSA-N -2 0 562.747 8.228 1 30 KKEFRL CCC[C@H](CC(=O)[O-])C1=C2OC([O-])=C(C(=O)CC(C)C)C(=O)[C@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C ZINC000101164776 562809571 /nfs/dbraw/zinc/80/95/71/562809571.db2.gz PJAFIJDUVIZFTB-MODXFSQWSA-N -2 0 528.730 7.861 1 30 in-vivo KKEFRL CCC[C@H](CC(=O)[O-])C1=C2OC([O-])=C(C(=O)CC(C)C)C(=O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C ZINC000101164787 562809601 /nfs/dbraw/zinc/80/96/01/562809601.db2.gz PJAFIJDUVIZFTB-MEYXWREJSA-N -2 0 528.730 7.861 1 30 in-vivo KKEFRL CCCCCCCCCCCCCCCC[C@@H](O[P@@](=O)([O-])OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)C(=O)[O-] ZINC000103270753 562822990 /nfs/dbraw/zinc/82/29/90/562822990.db2.gz UFXHLWNWVZXOBK-JBRSBNLGSA-N -2 0 573.668 5.961 1 30 KKEFRL CC(C)[C@@H](C1=C([O-])c2ccccc2C1=O)c1c([O-])c(C(=O)c2ccccc2)c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144983156 562836777 /nfs/dbraw/zinc/83/67/77/562836777.db2.gz AJEUANSDIAGOGR-UIOOFZCWSA-N -3 0 630.693 7.845 1 30 KKEFRL CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144982149 562836812 /nfs/dbraw/zinc/83/68/12/562836812.db2.gz MGYPPJDPKOINHV-UIOOFZCWSA-N -2 0 624.730 8.377 1 30 KKEFRL C=CCO[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000150519410 562843488 /nfs/dbraw/zinc/84/34/88/562843488.db2.gz VUUFRVZCPZFAIH-NQNCASLRSA-N -2 0 755.011 10.148 1 30 KKEFRL O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)Cc2ccccc2/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000150525787 562843769 /nfs/dbraw/zinc/84/37/69/562843769.db2.gz YMLXXFQHYSAXLJ-SYRYSZLJSA-N -2 0 669.989 7.897 1 30 KKEFRL O=C(C=C([O-])c1cccc(Cc2ccccc2F)c1)C(=O)N1CCN(C(=O)C(=O)C=C([O-])c2cccc(Cc3ccccc3F)c2)CC1 ZINC000150540142 562844144 /nfs/dbraw/zinc/84/41/44/562844144.db2.gz DPSZPCPLWRZVLD-DQWRGTGXSA-N -2 0 650.678 5.453 1 30 KKEFRL N#Cc1c(=O)nc(SCc2ccc(CSc3nc(-c4ccc(Br)cc4)c(C#N)c(=O)[n-]3)cc2)[n-]c1-c1ccc(Br)cc1 ZINC000150557466 562844776 /nfs/dbraw/zinc/84/47/76/562844776.db2.gz RDISRKWILNSFBY-HSZRJFAPSA-N -2 0 718.456 6.884 1 30 KKEFRL CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000169336205 562859822 /nfs/dbraw/zinc/85/98/22/562859822.db2.gz PNRVAHOSWLWYPO-PBXRAJPQSA-N -2 0 690.783 5.228 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372106 562864817 /nfs/dbraw/zinc/86/48/17/562864817.db2.gz QOLHWXNSCZGWHK-NSDVDUHPSA-N -3 0 827.921 5.028 1 30 in-vitro KKEFRL CCCCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F ZINC000195517633 562872149 /nfs/dbraw/zinc/87/21/49/562872149.db2.gz JKJDDEJFWSHVID-SDHSZQHLSA-N -2 0 577.675 5.814 1 30 KKEFRL C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@](C)(O)C5=CC=NOCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000299845719 562889541 /nfs/dbraw/zinc/88/95/41/562889541.db2.gz TVENPOSWJXPMLV-OPWISBBCSA-N -2 0 637.737 6.508 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cc(F)cc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(=O)[O-] ZINC000473247085 562904951 /nfs/dbraw/zinc/90/49/51/562904951.db2.gz ADVWQSAFRXRCRX-UHFFFAOYSA-N -2 0 618.145 8.124 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2ccc(F)c(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(=O)[O-] ZINC000473247906 562905016 /nfs/dbraw/zinc/90/50/16/562905016.db2.gz JGQFAHBWKGZBIA-UHFFFAOYSA-N -2 0 618.145 8.124 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCCC(=O)[O-] ZINC000473249000 562905073 /nfs/dbraw/zinc/90/50/73/562905073.db2.gz RTFGIFVDEZMXFW-UHFFFAOYSA-N -2 0 614.182 8.375 1 30 KKEFRL CC(C)(C)C1CCN(S(=O)(=O)c2ccc3c(c2)/C(=N/[O-])c2ccc(S(=O)(=O)N4CCC(C(C)(C)C)CC4)cc2/C3=N\[O-])CC1 ZINC000474607846 562905446 /nfs/dbraw/zinc/90/54/46/562905446.db2.gz KHWRJCNVBNOYBI-HKQZHLORSA-N -2 0 644.860 5.347 1 30 KKEFRL C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@H]4CC=C(CCC=C(C)C)C[C@]4(C)C(=O)[O-])[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)[O-] ZINC000653708722 562907989 /nfs/dbraw/zinc/90/79/89/562907989.db2.gz CINIPKHKFJWAJE-DUCUZFGFSA-N -2 0 618.899 9.902 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5cccc(C(=O)[O-])c5)=CC[C@@]34C)[C@@H]12 ZINC000653728133 562909312 /nfs/dbraw/zinc/90/93/12/562909312.db2.gz XFGAPPZLMROGRK-IYFAHJLCSA-N -2 0 558.803 9.120 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC(=O)[O-])CC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653739253 562910077 /nfs/dbraw/zinc/91/00/77/562910077.db2.gz KAALSBMCRVYZDM-JENLPSNGSA-N -3 0 716.960 7.623 1 30 KKEFRL COc1c(Br)cc(C/C(=N\[O-])C(=O)NCCCCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/[O-])cc1Br ZINC000653746387 562910357 /nfs/dbraw/zinc/91/03/57/562910357.db2.gz CIJVREWYNWTTCW-YMQWWVFYSA-N -2 0 800.137 5.602 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OC2Cc3ccccc3C2)cc1 ZINC000036178914 541108444 /nfs/dbraw/zinc/10/84/44/541108444.db2.gz BOXVNLGAMFTXKL-KJINXXHRSA-N -2 0 627.803 8.407 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccnc2)cc1 ZINC000036178953 541109084 /nfs/dbraw/zinc/10/90/84/541109084.db2.gz KMTDWYLEJRZIJN-HWNQJZBBSA-N -2 0 602.753 7.835 1 30 in-vitro KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000003936687 561688586 /nfs/dbraw/zinc/68/85/86/561688586.db2.gz NOTNRQZZLMGVGV-PBWYTAEDSA-N -2 0 572.783 6.742 1 30 KKEFRL CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2cccs2)cc1 ZINC000026577143 561801077 /nfs/dbraw/zinc/80/10/77/561801077.db2.gz WYZDASKCZVLKHX-UHFFFAOYSA-N -2 0 584.745 5.425 1 30 KKEFRL CCCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026577481 561801688 /nfs/dbraw/zinc/80/16/88/561801688.db2.gz VXWQAJIHWWDSFU-WJOKGBTCSA-N -2 0 696.814 6.270 1 30 KKEFRL CCCc1nc(SC)c([C@@](O)(C(=O)[O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579437 561804741 /nfs/dbraw/zinc/80/47/41/561804741.db2.gz PWKBTHNPYPRDRT-PSXMRANNSA-N -2 0 684.840 5.986 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=CS(C)(=O)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026642612 561806971 /nfs/dbraw/zinc/80/69/71/561806971.db2.gz MOXXOIOQYFIEPP-UHFFFAOYSA-N -2 0 668.863 5.283 1 30 KKEFRL CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026665694 561811137 /nfs/dbraw/zinc/81/11/37/561811137.db2.gz PUAKLYWFNZKAJM-AREMUKBSSA-N -2 0 557.558 6.760 1 30 KKEFRL CC(C)c1nc(C(c2ccccc2)c2ccccc2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026717623 561814449 /nfs/dbraw/zinc/81/44/49/561814449.db2.gz KHZXRPUUERIFFW-HHHXNRCGSA-N -2 0 571.585 6.606 1 30 KKEFRL CCCCn1nc(C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027643302 561875545 /nfs/dbraw/zinc/87/55/45/561875545.db2.gz QYWPHCXDXHLNHA-UHFFFAOYSA-N -2 0 531.634 5.641 1 30 KKEFRL C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC(=C)C(C)(C)O)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000028654710 561946527 /nfs/dbraw/zinc/94/65/27/561946527.db2.gz DJHQMAXOQISYNY-KPOFTTDNSA-N -2 0 514.703 5.912 1 30 KKEFRL C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)O)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000028654707 561946540 /nfs/dbraw/zinc/94/65/40/561946540.db2.gz DJHQMAXOQISYNY-MHJHVFNMSA-N -2 0 514.703 5.912 1 30 biogenic,in-vitro KKEFRL C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](CCC(=C)C(C)(C)O)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000028654681 561946542 /nfs/dbraw/zinc/94/65/42/561946542.db2.gz ZUQVIKQNZXSXML-KPOFTTDNSA-N -2 0 516.719 6.136 1 30 KKEFRL C#CCCCCOc1ccc(C[C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC)cc1 ZINC000036178892 562049908 /nfs/dbraw/zinc/04/99/08/562049908.db2.gz RRRHJQRLAJDIHS-LLDSFBTISA-N -2 0 591.770 8.043 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])c(Cl)c2)c1C(=O)[O-] ZINC000037858513 562061890 /nfs/dbraw/zinc/06/18/90/562061890.db2.gz VQLLGLVRHHBGKA-UHFFFAOYSA-N -2 0 542.072 7.874 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2c(Cl)cc(C(=O)[O-])cc2Cl)c1C(=O)[O-] ZINC000037858515 562061898 /nfs/dbraw/zinc/06/18/98/562061898.db2.gz QKZYYEJAWBCCMM-UHFFFAOYSA-N -2 0 576.517 8.527 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(Cc2ccc(CCC(=O)[O-])cc2)c1C(=O)[O-] ZINC000038158695 562070242 /nfs/dbraw/zinc/07/02/42/562070242.db2.gz BBCAUDHORAQLIO-UHFFFAOYSA-N -2 0 505.655 7.509 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(N)c(C(=O)[O-])c2)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043426918 562648438 /nfs/dbraw/zinc/64/84/38/562648438.db2.gz KNOUIFUZENUHLR-QUCVIOJBSA-N -2 0 527.727 6.496 1 30 KKEFRL CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)[O-])c(N)c2)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043427015 562648469 /nfs/dbraw/zinc/64/84/69/562648469.db2.gz DZNHFEPNIWGBBP-QUCVIOJBSA-N -2 0 527.727 6.496 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043587425 562650021 /nfs/dbraw/zinc/65/00/21/562650021.db2.gz GBGMQZWJPFGNKZ-UHFFFAOYSA-N -3 0 598.866 8.441 1 30 KKEFRL CCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044430538 562657576 /nfs/dbraw/zinc/65/75/76/562657576.db2.gz CVXGXLGFNFCZCC-UHFFFAOYSA-N -3 0 543.742 7.307 1 30 KKEFRL C=C[C@]1(C)C[C@@H](OC([O-])=NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OP(=O)([O-])[O-] ZINC000049695602 562670788 /nfs/dbraw/zinc/67/07/88/562670788.db2.gz GZHHDLUSGYFMMR-AWLOPIQPSA-N -3 0 577.611 5.042 1 30 KKEFRL Cc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049746977 562674662 /nfs/dbraw/zinc/67/46/62/562674662.db2.gz YJZMVOMLUFBCLI-VWLOTQADSA-N -2 0 588.718 5.976 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6CC=CC[C@H]6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049780329 562681621 /nfs/dbraw/zinc/68/16/21/562681621.db2.gz ZLECTUCBRLGVHJ-NAGKYGPBSA-N -2 0 608.860 8.307 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)[O-])[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049889322 562692018 /nfs/dbraw/zinc/69/20/18/562692018.db2.gz AIXACOYEIAKGJC-AOPNVZRKSA-N -3 0 614.820 7.062 1 30 KKEFRL CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCCC=C(c1cc(Cl)c(O)c(C(=O)[O-])c1)c1cc(Cl)c(O)c(C(=O)[O-])c1 ZINC000049902663 562693373 /nfs/dbraw/zinc/69/33/73/562693373.db2.gz ZUEPZIXKBTTZDP-UHFFFAOYSA-N -3 0 745.674 11.018 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)[O-])N3CCC[C@@H]3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049918305 562694696 /nfs/dbraw/zinc/69/46/96/562694696.db2.gz YHJFPGTZJPRUSF-KEICQJIPSA-N -2 0 626.879 6.081 1 30 KKEFRL CC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])C(=O)c5c6c(ccc5C4=O)OC(C)(C)C=C6)C(=O)c4ccccc4C2=O)=C3[O-])O1 ZINC000058590481 562700325 /nfs/dbraw/zinc/70/03/25/562700325.db2.gz AWIDFYYHQRSCCL-UHFFFAOYSA-N -2 0 666.638 6.513 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1NC(=O)CCC(=O)[O-] ZINC000064513985 562706466 /nfs/dbraw/zinc/70/64/66/562706466.db2.gz HGJZXBOPGWSXRX-WBXJDKIVSA-N -2 0 569.783 6.401 1 30 KKEFRL O=C([O-])c1ccccc1C(=O)c1ccccc1C[C@H](NC(=O)COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1)C(=O)[O-] ZINC000066103191 562711518 /nfs/dbraw/zinc/71/15/18/562711518.db2.gz XWGCGMKLIWJRJZ-GGJGZGSCSA-N -2 0 616.626 5.184 1 30 KKEFRL Cc1cccc2oc(=O)c(C3=C(c4c([O-])c5c(C)cccc5oc4=O)C(=O)c4c(c(O)cc(C)c4C4=C(C)C(=O)c5cccc(O)c5C4=O)C3=O)c([O-])c12 ZINC000072148952 562730019 /nfs/dbraw/zinc/73/00/19/562730019.db2.gz UDHCJQLFFYNMNT-UHFFFAOYSA-N -2 0 722.658 6.490 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](OCCCCCCCCCCCOc1ccccc1)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095542366 562756692 /nfs/dbraw/zinc/75/66/92/562756692.db2.gz ZJYPDRKUSDIWCU-HDTJESPQSA-N -3 0 784.896 5.318 1 30 KKEFRL NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(N=NC(C(=O)c4ccccc4)=C([O-])c4ccccc4)c3)c(-c3ccccc3)c2C(=O)[O-])cc1 ZINC000095595200 562776641 /nfs/dbraw/zinc/77/66/41/562776641.db2.gz CLFBWEPKZFFFOI-UHFFFAOYSA-N -2 0 712.744 5.671 1 30 KKEFRL C=CCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C=C(c5cccc6cc(S(=O)(=O)[O-])ccc65)c5cccc6cc(S(=O)(=O)[O-])ccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095614460 562786626 /nfs/dbraw/zinc/78/66/26/562786626.db2.gz VUUFRVZCPZFAIH-ZPQFSWPDSA-N -2 0 755.011 10.148 1 30 KKEFRL CN=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095615017 562787012 /nfs/dbraw/zinc/78/70/12/562787012.db2.gz CIUCBGKVITYNMZ-UHFFFAOYSA-N -2 0 792.679 7.808 1 30 KKEFRL [NH3+]Cc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1 ZINC000096271920 562793949 /nfs/dbraw/zinc/79/39/49/562793949.db2.gz VVJLYOMZYOJGFM-BUHFOSPRSA-N -2 0 710.765 5.265 1 30 KKEFRL CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000096901310 562797063 /nfs/dbraw/zinc/79/70/63/562797063.db2.gz UJXFXIQIQLBQHP-WYMPLXKRSA-N -2 0 511.405 5.069 1 30 KKEFRL CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C([O-])OC2=C([C@@H](CC(=O)[O-])c2ccccc2)C1(C)C ZINC000101164733 562809574 /nfs/dbraw/zinc/80/95/74/562809574.db2.gz SBJGFRHLHVBLNS-USUMGCFOSA-N -2 0 562.747 8.228 1 30 KKEFRL CCCCCCCCCCCCCCCC[C@H](O[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)C(=O)[O-] ZINC000103270041 562822865 /nfs/dbraw/zinc/82/28/65/562822865.db2.gz MAALAXWYCWAIHN-CCDWMCETSA-N -2 0 586.663 5.757 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CCCC(=O)[O-] ZINC000114183382 562827891 /nfs/dbraw/zinc/82/78/91/562827891.db2.gz AGUZWUNQAJUHQG-UHFFFAOYSA-N -2 0 583.700 7.471 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2c(c(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)ccc2F)n1CCCC(=O)[O-] ZINC000114184674 562827938 /nfs/dbraw/zinc/82/79/38/562827938.db2.gz AWYSEGZBFYYQQL-UHFFFAOYSA-N -2 0 618.145 8.124 1 30 KKEFRL CC(C)C(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144972439 562836719 /nfs/dbraw/zinc/83/67/19/562836719.db2.gz ADZKZVSFVGKKPU-GOTSBHOMSA-N -2 0 596.676 7.453 1 30 KKEFRL CC(C)C(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144972632 562836738 /nfs/dbraw/zinc/83/67/38/562836738.db2.gz ADZKZVSFVGKKPU-ZRZAMGCNSA-N -2 0 596.676 7.453 1 30 KKEFRL O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1ccc(Oc2cc(C/C(=N/[O-])C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2[O-])c(Br)c1)=N\[O-] ZINC000150345721 562843191 /nfs/dbraw/zinc/84/31/91/562843191.db2.gz RURSOOIGTCPMID-FUBLEMTLSA-N -3 0 942.250 7.109 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C([O-])=CC(=O)Cc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000150562081 562844914 /nfs/dbraw/zinc/84/49/14/562844914.db2.gz NATWTYZSTKXHOK-UHFFFAOYSA-N -4 0 743.894 10.158 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CN[C@@H](CC(C)C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CC(C)C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150599548 562847016 /nfs/dbraw/zinc/84/70/16/562847016.db2.gz FVXAUHOXSUNASL-UTYXLWGOSA-N -3 0 744.882 7.257 1 30 KKEFRL CCCCCCCCCCCCCCCCOC[C@H](Cl)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O ZINC000161691031 562849201 /nfs/dbraw/zinc/84/92/01/562849201.db2.gz RDUNIJYOOPTOPY-XUJYPJAKSA-N -2 0 719.146 5.849 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C(\F)P(=O)([O-])[O-])Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1 ZINC000164428675 562849589 /nfs/dbraw/zinc/84/95/89/562849589.db2.gz MQGKBMVBXRYWRN-BQUQIILOSA-N -2 0 688.740 9.099 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCCCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169317773 562856019 /nfs/dbraw/zinc/85/60/19/562856019.db2.gz BCZPLMROCGASKY-IJOWBVFGSA-N -3 0 777.905 5.139 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OCCCCCCCCCCCOc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372031 562864823 /nfs/dbraw/zinc/86/48/23/562864823.db2.gz JJAXJXFYWFJTKF-NSDVDUHPSA-N -3 0 828.905 5.455 1 30 in-vitro KKEFRL COc1ccc(C2=C(C(=O)c3ccc([O-])c(Br)c3)C(=O)O/C2=C\c2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000473128498 562899967 /nfs/dbraw/zinc/89/99/67/562899967.db2.gz BXVMDBMPYGXRPR-ZBKNUEDVSA-N -2 0 729.997 7.391 1 30 KKEFRL Cc1c(CCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(=O)[O-] ZINC000473249643 562905143 /nfs/dbraw/zinc/90/51/43/562905143.db2.gz XNFPKWJBSFIUNB-UHFFFAOYSA-N -2 0 558.074 6.815 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OCC)ccn2)cc1 ZINC000036178945 541107629 /nfs/dbraw/zinc/10/76/29/541107629.db2.gz HVANCKKENVXQOH-KTLPGOAZSA-N -2 0 646.806 8.233 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C(=O)[O-])O1 ZINC000095099377 291915355 /nfs/dbraw/zinc/91/53/55/291915355.db2.gz ZDUIPIAYTYKORU-IWUSNGIKSA-N -2 0 630.819 5.358 1 30 biogenic,in-vitro KKEFRL CCC[C@H](CC(=O)[O-])C1=C2OC([O-])=C(C(=O)CC(C)C)C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585307 561739653 /nfs/dbraw/zinc/73/96/53/561739653.db2.gz PJAFIJDUVIZFTB-PQDHALMWSA-N -2 0 528.730 7.861 1 30 in-vivo KKEFRL CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000026377022 561782332 /nfs/dbraw/zinc/78/23/32/561782332.db2.gz HNBIZXAJAFZXPU-UHFFFAOYSA-N -2 0 678.815 5.660 1 30 KKEFRL COc1c2occc2c(OC)c(C(=O)/C=C/c2cccc(/C=C/C(=O)c3c([O-])c(OC)c4occc4c3OC)c2)c1[O-] ZINC000026391949 561785910 /nfs/dbraw/zinc/78/59/10/561785910.db2.gz VGSMKSUPDVWIAH-GFULKKFKSA-N -2 0 570.550 6.417 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccccc2)cc1 ZINC000026469222 561790082 /nfs/dbraw/zinc/79/00/82/561790082.db2.gz LPQRGUKDPVNOFS-UHFFFAOYSA-N -2 0 577.728 6.249 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCC=C(C)C)cc1 ZINC000026469399 561790246 /nfs/dbraw/zinc/79/02/46/561790246.db2.gz IFFHBBMKANUZAX-UHFFFAOYSA-N -2 0 571.721 5.947 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)Cc2ccccc2Cl)cc1 ZINC000026577856 561802528 /nfs/dbraw/zinc/80/25/28/561802528.db2.gz HFHLGJYQQIBLPC-UHFFFAOYSA-N -2 0 634.126 7.105 1 30 KKEFRL CCCc1nc(SC(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCCc2ccccc2)cc1 ZINC000026578722 561803690 /nfs/dbraw/zinc/80/36/90/561803690.db2.gz FECKABWHKOJNGC-UHFFFAOYSA-N -2 0 627.735 7.232 1 30 KKEFRL C=C[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578642 561803700 /nfs/dbraw/zinc/80/37/00/561803700.db2.gz SMIIEHWYLWAFLM-YTTGMZPUSA-N -2 0 634.780 5.124 1 30 KKEFRL CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])cc1 ZINC000026674916 561813789 /nfs/dbraw/zinc/81/37/89/561813789.db2.gz KDMXTHPIIMPHJG-UHFFFAOYSA-N -2 0 644.672 6.011 1 30 KKEFRL CCCc1nc(CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027859021 561886858 /nfs/dbraw/zinc/88/68/58/561886858.db2.gz JURUDOAGUPKVFW-UHFFFAOYSA-N -2 0 531.634 5.505 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc([O-])cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462545 561925484 /nfs/dbraw/zinc/92/54/84/561925484.db2.gz FRHGBLVZVQKHOI-ZWXJPIIXSA-N -2 0 568.534 5.238 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(C[S@](=O)c2ccc(C(=O)[O-])cc2)nc1C=CC(=O)[O-] ZINC000036189805 562050964 /nfs/dbraw/zinc/05/09/64/562050964.db2.gz OROPQKWHSJNNNQ-JDRBLKAOSA-N -2 0 515.672 6.485 1 30 KKEFRL CCCCCCCCCCCOc1ccc(Br)cc1C(SCCC(=O)[O-])SCCC(=O)[O-] ZINC000036189958 562051011 /nfs/dbraw/zinc/05/10/11/562051011.db2.gz QXRHBPIFLPGMQO-UHFFFAOYSA-N -2 0 549.593 7.773 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCCOc2ccc(C(=O)[O-])cc2)c1C(=O)[O-] ZINC000037858516 562062060 /nfs/dbraw/zinc/06/20/60/562062060.db2.gz ZEGZFDSTFUIBIV-UHFFFAOYSA-N -2 0 521.654 7.610 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(Cc2cccc(CCC(=O)[O-])c2)c1C(=O)[O-] ZINC000038158687 562070213 /nfs/dbraw/zinc/07/02/13/562070213.db2.gz ZRFFMIHKPDMHFJ-UHFFFAOYSA-N -2 0 505.655 7.509 1 30 KKEFRL C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000038432535 562071868 /nfs/dbraw/zinc/07/18/68/562071868.db2.gz GKXXWKRLARTIQL-SMFZDKLCSA-N -2 0 500.720 7.021 1 30 biogenic,in-vitro KKEFRL CC(C)=CCOc1cc(O)c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c([O-])c1C(=O)c1ccccc1 ZINC000000899651 560179412 /nfs/dbraw/zinc/17/94/12/560179412.db2.gz FWISFRPDKDPZRN-UHFFFAOYSA-N -2 0 534.605 5.675 1 30 biogenic,in-vitro KKEFRL CCCCCCCCC(CCCCCCCC)NC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044221810 562652630 /nfs/dbraw/zinc/65/26/30/562652630.db2.gz FWIGNCRPJXEICQ-UHFFFAOYSA-N -3 0 528.731 6.489 1 30 KKEFRL CCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044418687 562657359 /nfs/dbraw/zinc/65/73/59/562657359.db2.gz LAPJPHUAHBSRBM-UHFFFAOYSA-N -3 0 599.850 8.868 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C(=O)[O-])CC[C@]43C)[C@H]12 ZINC000049694805 562669797 /nfs/dbraw/zinc/66/97/97/562669797.db2.gz NXXPFEIHYPPIGC-SATZJDOKSA-N -3 0 502.692 6.494 1 30 KKEFRL COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)cc1-c1cc(/C=C/C(=O)c2ccc(O)cc2[O-])ccc1O ZINC000049781264 562682864 /nfs/dbraw/zinc/68/28/64/562682864.db2.gz BQGOVJMZDKYFAT-JLYPQOKGSA-N -2 0 524.525 5.682 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058651217 562701344 /nfs/dbraw/zinc/70/13/44/562701344.db2.gz WYGCXAZBBXXKPN-MMQKLJNOSA-N -2 0 670.928 8.465 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1NS(=O)(=O)CCC(=O)[O-] ZINC000064511882 562706193 /nfs/dbraw/zinc/70/61/93/562706193.db2.gz OXMRTVQMRXEVJK-UNXQSWAQSA-N -2 0 605.838 5.814 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000068045259 562715706 /nfs/dbraw/zinc/71/57/06/562715706.db2.gz PWGWYCCXYVMVCW-BYVXVEJPSA-N -3 0 659.817 5.877 1 30 KKEFRL O=C([O-])c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2cscc2C([O-])(C(F)(F)F)C(F)(F)F)c1 ZINC000071316835 562718034 /nfs/dbraw/zinc/71/80/34/562718034.db2.gz QFWPUZBCALDZQR-UHFFFAOYSA-N -2 0 580.424 8.144 1 30 KKEFRL Cc1c(Cl)nc([N-]C(=O)OC(C)(C)C)c(=O)n1[C@@H](C(=O)Nc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000072128722 562726235 /nfs/dbraw/zinc/72/62/35/562726235.db2.gz VZGOFPDZMMTZLV-XMMPIXPASA-N -2 0 720.126 6.493 1 30 KKEFRL CC1=C(C2=C(C)C(=O)c3c(cc(O)c([O-])c3C(=O)NC[C@@H](C)c3ccccc3)C2=O)C(=O)c2cc(O)c([O-])c(C(=O)NC[C@H](C)c3ccccc3)c2C1=O ZINC000072147605 562729752 /nfs/dbraw/zinc/72/97/52/562729752.db2.gz BBLHWQAOYOUAEN-BGYRXZFFSA-N -2 0 728.754 5.667 1 30 KKEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1OC(=O)CCCCCCC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000095544684 562757825 /nfs/dbraw/zinc/75/78/25/562757825.db2.gz DBKOERUHHMBPJD-HXMDHCEASA-N -3 0 816.938 5.795 1 30 KKEFRL CCc1ccc(CCNC(=O)c2c([O-])c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c([O-])c4C(=O)NCCc4ccc(CC)cc4)C2=O)C3=O)cc1 ZINC000095544723 562757842 /nfs/dbraw/zinc/75/78/42/562757842.db2.gz UVTWLAHKJHMFIG-UHFFFAOYSA-N -2 0 756.808 5.670 1 30 KKEFRL O=C([O-])c1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)[O-])cc4)C3=O)cc2)cc1 ZINC000095573210 562769610 /nfs/dbraw/zinc/76/96/10/562769610.db2.gz XIIDDEGLOFHNMW-HLSVHVALSA-N -2 0 564.619 6.466 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095596599 562777037 /nfs/dbraw/zinc/77/70/37/562777037.db2.gz LXZZBYFLTDIMPX-QWYRCRRKSA-N -3 0 625.759 5.685 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)NCCc1ccc(OCCC(C)C)cc1)[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597351 562777213 /nfs/dbraw/zinc/77/72/13/562777213.db2.gz KFGIQMZAPDRZOR-XTGYPHRCSA-N -2 0 617.824 6.503 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597742 562777291 /nfs/dbraw/zinc/77/72/91/562777291.db2.gz IKJUOWYSEOXBTI-BYVXVEJPSA-N -3 0 661.833 5.956 1 30 KKEFRL N#Cc1ccccc1S(=O)(=O)[N-]c1cccc([C@@H](c2c([O-])oc3c(c2=O)CCCCCC3)C2CC2)c1 ZINC000100764398 562807741 /nfs/dbraw/zinc/80/77/41/562807741.db2.gz RNFKSXVTGNVQBR-VWLOTQADSA-N -2 0 504.608 5.219 1 30 KKEFRL CC[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574556 562845263 /nfs/dbraw/zinc/84/52/63/562845263.db2.gz KGALAHFZYSZLDQ-DVYFPZHKSA-N -2 0 748.883 7.943 1 30 KKEFRL CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000169336212 562859804 /nfs/dbraw/zinc/85/98/04/562859804.db2.gz PNRVAHOSWLWYPO-UEFSWLQZSA-N -2 0 690.783 5.228 1 30 KKEFRL CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000169336209 562859813 /nfs/dbraw/zinc/85/98/13/562859813.db2.gz PNRVAHOSWLWYPO-USKLVRHQSA-N -2 0 690.783 5.228 1 30 KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169364664 562864396 /nfs/dbraw/zinc/86/43/96/562864396.db2.gz UXKLQDCALAWFIU-WONBPFLGSA-N -3 0 734.880 5.430 1 30 in-vitro KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCCCCCCCCCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000195249995 562871585 /nfs/dbraw/zinc/87/15/85/562871585.db2.gz UXKLQDCALAWFIU-WMHYEVDLSA-N -3 0 734.880 5.430 1 30 in-vitro KKEFRL CC(C)CC(=O)c1c(O)c([C@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473129061 562899943 /nfs/dbraw/zinc/89/99/43/562899943.db2.gz FINQJSXRBIUNSB-SZPZYZBQSA-N -3 0 710.905 8.324 1 30 KKEFRL O=C(C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473131949 562900216 /nfs/dbraw/zinc/90/02/16/562900216.db2.gz QETQSFVQMVUVPH-GXHLCREISA-N -3 0 715.970 7.088 1 30 KKEFRL Cc1c(CCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCCC(=O)[O-] ZINC000473247199 562904944 /nfs/dbraw/zinc/90/49/44/562904944.db2.gz BFFACUFNGPXFFL-UHFFFAOYSA-N -2 0 600.155 7.985 1 30 KKEFRL Cc1c(CCCC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(=O)[O-] ZINC000473247761 562905018 /nfs/dbraw/zinc/90/50/18/562905018.db2.gz HMRYVKBVRIXMOC-UHFFFAOYSA-N -2 0 572.101 7.205 1 30 KKEFRL Cc1c(CC(=O)[O-])c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCC(=O)[O-] ZINC000473249372 562905125 /nfs/dbraw/zinc/90/51/25/562905125.db2.gz VWQZNSNDHXIKHH-UHFFFAOYSA-N -2 0 558.074 6.815 1 30 KKEFRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc(O)c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937385 574412686 /nfs/dbraw/zinc/41/26/86/574412686.db2.gz FGJNOXMHWXEMHU-CTMPTHKDSA-N -2 0 622.799 7.286 1 30 endogenous,in-man KKEFRL C=C1[C@H](C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000095913543 291895078 /nfs/dbraw/zinc/89/50/78/291895078.db2.gz BFRWCGMJUIFXKV-NHJSWKGKSA-N -2 0 514.703 5.699 1 30 biogenic,in-vitro KKEFRL CCCCCCCCCCCCOc1ccc(CS(=O)(=O)c2cccc(C(=O)[O-])c2)nc1/C=C/C(=O)[O-] ZINC000014255232 561738595 /nfs/dbraw/zinc/73/85/95/561738595.db2.gz ZYYCOKJKRWEVBQ-FBMGVBCBSA-N -2 0 531.671 6.151 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(C[S@@](=O)c2cccc(C(=O)[O-])c2)nc1C=CC(=O)[O-] ZINC000014255226 561738634 /nfs/dbraw/zinc/73/86/34/561738634.db2.gz ORKPEVLNPAHWMH-DERSMSKASA-N -2 0 515.672 6.485 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(C[S@@](=O)c2ccccc2C(=O)[O-])nc1C=CC(=O)[O-] ZINC000014255235 561738636 /nfs/dbraw/zinc/73/86/36/561738636.db2.gz MFCNKLHPTUSESB-YRLUHINYSA-N -2 0 515.672 6.485 1 30 KKEFRL CC(=O)[N-]S(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990048 561764596 /nfs/dbraw/zinc/76/45/96/561764596.db2.gz SXFIPURNTUMNDL-UHFFFAOYSA-N -3 0 715.664 5.837 1 30 KKEFRL CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026577484 561801707 /nfs/dbraw/zinc/80/17/07/561801707.db2.gz LQNMKRDJZMOCNM-YTTGMZPUSA-N -2 0 642.844 5.728 1 30 KKEFRL CCCc1nc(SC)c([C@](O)(CC)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577480 561801716 /nfs/dbraw/zinc/80/17/16/561801716.db2.gz VHKABADSXRJRMN-JGCGQSQUSA-N -2 0 636.796 5.348 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=CS(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577917 561802483 /nfs/dbraw/zinc/80/24/83/561802483.db2.gz WUIBJVOTGUUPHL-UHFFFAOYSA-N -2 0 730.934 6.712 1 30 KKEFRL CC(C)c1nc(-c2ccccc2)c(C(C)C)c(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026675129 561813773 /nfs/dbraw/zinc/81/37/73/561813773.db2.gz UIWXTYUFTPEMTB-HSZRJFAPSA-N -2 0 523.541 6.217 1 30 KKEFRL C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)c1 ZINC000026816065 561820305 /nfs/dbraw/zinc/82/03/05/561820305.db2.gz WIEZGTQLJUXBMO-MRXNPFEDSA-N -3 0 649.996 5.510 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000027524124 561865563 /nfs/dbraw/zinc/86/55/63/561865563.db2.gz ZDWDTKHKPQYEFD-FDFTVIMQSA-N -2 0 670.928 8.609 1 30 KKEFRL CCCCc1ncc(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027842900 561885131 /nfs/dbraw/zinc/88/51/31/561885131.db2.gz SJJZGWROJCFGHE-UHFFFAOYSA-N -2 0 517.607 5.333 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462569 561925530 /nfs/dbraw/zinc/92/55/30/561925530.db2.gz MFSBODFLFYAJJW-CZNDPXEESA-N -2 0 582.561 5.541 1 30 KKEFRL CCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1 ZINC000031706045 562036226 /nfs/dbraw/zinc/03/62/26/562036226.db2.gz XOHABRRTQMIREI-SSEXGKCCSA-N -2 0 730.939 8.443 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 ZINC000034108989 562038245 /nfs/dbraw/zinc/03/82/45/562038245.db2.gz BLMDUACVPBWIGN-WHXPFMOASA-N -2 0 500.676 5.333 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2c(C)cc(C(=O)[O-])cc2C)c1C(=O)[O-] ZINC000037858514 562061879 /nfs/dbraw/zinc/06/18/79/562061879.db2.gz IRYSWGAIOLJZME-UHFFFAOYSA-N -2 0 535.681 7.837 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCNc2ccc(C(=O)[O-])cc2)c1C(=O)[O-] ZINC000037858528 562062002 /nfs/dbraw/zinc/06/20/02/562062002.db2.gz SKMHIDLUMHBMKS-UHFFFAOYSA-N -2 0 506.643 7.253 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])c(OC)c2)c1C(=O)[O-] ZINC000037858523 562062030 /nfs/dbraw/zinc/06/20/30/562062030.db2.gz XRTZYUKOAJLROH-UHFFFAOYSA-N -2 0 537.653 7.229 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000038155911 562068047 /nfs/dbraw/zinc/06/80/47/562068047.db2.gz PVVRVBOTTLOKPO-HKBQPEDESA-N -2 0 599.840 7.991 1 30 KKEFRL CCCCCCCCCCCCc1ccc(OCCCC(C)(C)C(=O)[O-])cc1OCCCC(C)(C)C(=O)[O-] ZINC000042764402 562087613 /nfs/dbraw/zinc/08/76/13/562087613.db2.gz RWIRJRLYJQZDCM-UHFFFAOYSA-N -2 0 534.778 8.690 1 30 KKEFRL CCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000043640870 562650376 /nfs/dbraw/zinc/65/03/76/562650376.db2.gz AKMYQNNMYWSGJW-UHFFFAOYSA-N -3 0 514.704 6.100 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(=O)([O-])[O-] ZINC000043664054 562650675 /nfs/dbraw/zinc/65/06/75/562650675.db2.gz NNYZCEWUWOMKDC-ZONZVBGPSA-N -2 0 563.663 6.598 1 30 KKEFRL CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)cc1 ZINC000043860648 562651038 /nfs/dbraw/zinc/65/10/38/562651038.db2.gz CJTKKTLHRLVLHP-UHFFFAOYSA-N -3 0 610.616 6.840 1 30 KKEFRL CCCCCCCCCCCCSCCCCC(=O)NCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000043860769 562651087 /nfs/dbraw/zinc/65/10/87/562651087.db2.gz LFAGRKLGQKRCDV-LJAQVGFWSA-N -2 0 614.934 7.872 1 30 KKEFRL CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(=O)([O-])[O-] ZINC000044182532 562652547 /nfs/dbraw/zinc/65/25/47/562652547.db2.gz OAVAPJLMWSAQST-UBFVSLLYSA-N -2 0 535.609 5.818 1 30 KKEFRL CCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000044430536 562657574 /nfs/dbraw/zinc/65/75/74/562657574.db2.gz CJFXTEXKNIORLP-UHFFFAOYSA-N -3 0 515.688 6.527 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[C@@](C)(CC)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049777566 562680252 /nfs/dbraw/zinc/68/02/52/562680252.db2.gz XKJMVGHQWJKMMP-IFPVVJAZSA-N -2 0 598.865 8.531 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ncccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049833288 562687688 /nfs/dbraw/zinc/68/76/88/562687688.db2.gz BFQJMVDAPNZLPP-IGTVEASNSA-N -2 0 718.976 8.466 1 30 KKEFRL CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)[O-])on4)cc3)nc2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000095541990 562756444 /nfs/dbraw/zinc/75/64/44/562756444.db2.gz HGCOXELBRWEQRV-OQIGUVFWSA-N -2 0 770.971 11.472 1 30 KKEFRL N#CN=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095543145 562757104 /nfs/dbraw/zinc/75/71/04/562757104.db2.gz URNRALATPBURMB-UHFFFAOYSA-N -2 0 803.662 7.659 1 30 KKEFRL CCCCCCCCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC ZINC000095551801 562760447 /nfs/dbraw/zinc/76/04/47/562760447.db2.gz WEFNVIDIANMLAP-OTHMCYNBSA-N -2 0 759.837 5.705 1 30 KKEFRL N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccc(C(=O)[O-])cc1 ZINC000095583973 562773131 /nfs/dbraw/zinc/77/31/31/562773131.db2.gz IBZLGTBZZKBRPO-UHFFFAOYSA-N -2 0 512.956 5.021 1 30 KKEFRL C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@](C)(O)C5=CC=NOCC)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C ZINC000096929394 562803068 /nfs/dbraw/zinc/80/30/68/562803068.db2.gz TVENPOSWJXPMLV-SVMVTLBKSA-N -2 0 637.737 6.508 1 30 KKEFRL O=C(C=C([O-])c1cccc(Cc2ccccc2F)c1)C(=O)NCCNC(=O)C(=O)C=C([O-])c1cccc(Cc2ccccc2F)c1 ZINC000101002409 562808630 /nfs/dbraw/zinc/80/86/30/562808630.db2.gz XYAXSGZGLJSILG-RYJWMXFHSA-N -2 0 624.640 5.015 1 30 KKEFRL CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144982365 562836775 /nfs/dbraw/zinc/83/67/75/562836775.db2.gz MGYPPJDPKOINHV-WMPKNSHKSA-N -2 0 624.730 8.377 1 30 KKEFRL CC(C)CC(=O)c1c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144977773 562836786 /nfs/dbraw/zinc/83/67/86/562836786.db2.gz ROKXEHQOCJKODG-DQEYMECFSA-N -2 0 610.703 7.843 1 30 KKEFRL CC(C)[C@H](C1=C([O-])c2ccccc2C1=O)c1c([O-])c(C(=O)c2ccccc2)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144983561 562836835 /nfs/dbraw/zinc/83/68/35/562836835.db2.gz AJEUANSDIAGOGR-CLJLJLNGSA-N -3 0 630.693 7.845 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(-c7c[nH]c(=O)[nH]c7=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000473123428 562899546 /nfs/dbraw/zinc/89/95/46/562899546.db2.gz LPWZPPPUUXBTNJ-WVPAPHHKSA-N -2 0 675.871 6.800 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])c(C(=O)[O-])c5)=CC[C@@]34C)[C@@H]12 ZINC000653717851 562908644 /nfs/dbraw/zinc/90/86/44/562908644.db2.gz OBUJLSZFPGTBGN-VKDVBFEBSA-N -2 0 588.829 8.726 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C6(C(=O)[O-])CC6)cc5)=CC[C@@]34C)[C@@H]12 ZINC000653740459 562910156 /nfs/dbraw/zinc/91/01/56/562910156.db2.gz PMSBJRSKUCXXTO-GUOHLSHISA-N -2 0 598.868 9.538 1 30 KKEFRL C[C@H](C=O)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653757855 562911138 /nfs/dbraw/zinc/91/11/38/562911138.db2.gz OVDLXNOFDPTSOT-PXUMONBGSA-N -2 0 502.692 5.413 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653795692 562913082 /nfs/dbraw/zinc/91/30/82/562913082.db2.gz YZQAPKZUNWCNIZ-UXLJZIHZSA-N -2 0 678.751 8.631 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1 ZINC000049933025 541109548 /nfs/dbraw/zinc/10/95/48/541109548.db2.gz IXNPTKKSRPZDOX-YHNXONRQSA-N -2 0 660.833 8.460 1 30 KKEFRL CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000036178932 541109921 /nfs/dbraw/zinc/10/99/21/541109921.db2.gz ITYKKJICDXIRIS-MUUNZHRXSA-N -2 0 547.673 7.103 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCC)cc1 ZINC000026475304 561790927 /nfs/dbraw/zinc/79/09/27/561790927.db2.gz FRPKNVAQOCQLEX-UHFFFAOYSA-N -2 0 531.656 5.000 1 30 KKEFRL CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCCC2)cc1 ZINC000026576739 561800562 /nfs/dbraw/zinc/80/05/62/561800562.db2.gz PWYVIYBVJXZUQY-UHFFFAOYSA-N -2 0 584.764 5.744 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=CC(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577345 561801361 /nfs/dbraw/zinc/80/13/61/561801361.db2.gz YDUDUNZINOBJNN-UHFFFAOYSA-N -2 0 662.834 6.191 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577293 561801404 /nfs/dbraw/zinc/80/14/04/561801404.db2.gz HZYOSGATJGQXLX-UHFFFAOYSA-N -2 0 592.743 5.754 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCC2CCCCC2)cc1 ZINC000026577478 561801734 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6.494 1 30 KKEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1csc(C)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1 ZINC000049872023 562689719 /nfs/dbraw/zinc/68/97/19/562689719.db2.gz BAEPUXWUXABLFE-RGIDJPDKSA-N -2 0 727.873 5.210 1 30 KKEFRL O=C([O-])C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2ccccc2OC(F)(F)F)cc1 ZINC000049899571 562693254 /nfs/dbraw/zinc/69/32/54/562693254.db2.gz ZITHZPPIENZZMG-UHFFFAOYSA-N -2 0 630.441 6.041 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)[O-])N3CCC[C@H]3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049918306 562694692 /nfs/dbraw/zinc/69/46/92/562694692.db2.gz YHJFPGTZJPRUSF-VBKNFNQLSA-N -2 0 626.879 6.081 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000049926740 562694729 /nfs/dbraw/zinc/69/47/29/562694729.db2.gz OXAZRRUBZWFVQY-JGCGQSQUSA-N -2 0 678.795 8.049 1 30 KKEFRL O=C([O-])CC[C@H](NC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1)C(=O)[O-] ZINC000066112668 562712081 /nfs/dbraw/zinc/71/20/81/562712081.db2.gz UMKCVESELWYYBG-WLNXRINDSA-N -2 0 586.255 5.680 1 30 KKEFRL CC1(C)CCc2c(ccc3c2C(=O)C(=O)C(C2=C(C4=C([O-])C(=O)c5c(ccc6c5CCC(C)(C)O6)C4=O)C(=O)c4ccccc4C2=O)=C3[O-])O1 ZINC000072123776 562724943 /nfs/dbraw/zinc/72/49/43/562724943.db2.gz HJNLWPJFWBJDDO-UHFFFAOYSA-N -2 0 670.670 6.352 1 30 KKEFRL CC1(C)C=Cc2c(ccc3c2C(=O)C([O-])=C(C2=C(C4=C([O-])c5ccc6c(c5C(=O)C4=O)C=CC(C)(C)O6)C(=O)c4c(ccc5c4CCC(C)(C)O5)C2=O)C3=O)O1 ZINC000095535845 562753844 /nfs/dbraw/zinc/75/38/44/562753844.db2.gz UIVVAUBNXGNWQF-UHFFFAOYSA-N -2 0 750.756 7.617 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095595595 562776726 /nfs/dbraw/zinc/77/67/26/562776726.db2.gz OFCNINYCEOTRQL-XSRFUOEWSA-N -3 0 647.806 5.710 1 30 KKEFRL CCCCCCCCCC(=O)CCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597947 562777338 /nfs/dbraw/zinc/77/73/38/562777338.db2.gz PAXNSLAXBUMESK-BYVXVEJPSA-N -3 0 661.833 5.956 1 30 KKEFRL COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)[N-]c5ncccn5)cc4)c4cc(Cl)ccc43)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095606869 562782502 /nfs/dbraw/zinc/78/25/02/562782502.db2.gz UVGXUJBRINEWKU-DJFUTZPISA-N -2 0 801.257 5.062 1 30 KKEFRL CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(C4=NO[C@@H](C(=O)[O-])C4)cc3)nc2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000095609989 562784119 /nfs/dbraw/zinc/78/41/19/562784119.db2.gz XWAWRLLRDPZTQI-PTSNVBGSSA-N -2 0 772.987 10.697 1 30 KKEFRL O=C([O-])COc1ccc(C(=O)[O-])cc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1 ZINC000096915523 562801033 /nfs/dbraw/zinc/80/10/33/562801033.db2.gz LIPUVXCUHQLFDX-WLRTZDKTSA-N -2 0 524.953 5.636 1 30 KKEFRL Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053737 562806442 /nfs/dbraw/zinc/80/64/42/562806442.db2.gz LMEVSFRGFZMJDZ-JGCGQSQUSA-N -2 0 594.799 7.325 1 30 KKEFRL CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C(=O)[C@]([C@H](CC(=O)[O-])c3ccccc3)(C2=O)C1(C)C ZINC000101718783 562812042 /nfs/dbraw/zinc/81/20/42/562812042.db2.gz IPZCGYQWRAPXMH-MZWPSQNQSA-N -2 0 562.747 7.556 1 30 KKEFRL CCCCCCCCCCCCCCCC[C@@H](O[P@@](=O)([O-])OC[C@@H]1C=C[C@H](n2cnc3c2ncnc3N)O1)C(=O)[O-] ZINC000103270058 562822842 /nfs/dbraw/zinc/82/28/42/562822842.db2.gz MKXBYTDGQIPPAV-RBZQAINGSA-N -2 0 595.678 6.320 1 30 KKEFRL CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@]1(C)CCC=C(C)C ZINC000150343958 562843167 /nfs/dbraw/zinc/84/31/67/562843167.db2.gz XIKKSUTXFFVDEF-VOWDTJCUSA-N -2 0 670.931 10.785 1 30 in-vivo KKEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@](OCCCCCCCCCCCCCC)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169357178 562863906 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/nfs/dbraw/zinc/90/92/96/562909296.db2.gz GKDQJPUURVFOMP-OYOUEFTRSA-N -2 0 564.832 9.182 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccccc5CCC(=O)[O-])=CC[C@@]34C)[C@@H]12 ZINC000653730824 562909454 /nfs/dbraw/zinc/90/94/54/562909454.db2.gz DXRJZBIZJZNUCD-IXJXRLQLSA-N -2 0 586.857 9.439 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(NC(=O)CCC(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653730861 562909472 /nfs/dbraw/zinc/90/94/72/562909472.db2.gz OJXAUTDCWNZCLO-OGWCYFGTSA-N -2 0 629.882 9.225 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000036178889 541108546 /nfs/dbraw/zinc/10/85/46/541108546.db2.gz NJLPYJKKKSBCSK-MJPIYRIWSA-N -2 0 601.765 8.440 1 30 in-vitro KKEFRL CC(C)C(=O)c1c(O)c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c(O)c(CC2=C([O-])C(C)(C)C(=O)C(=C([O-])C(C)C)C2=O)c1O ZINC000150355131 291912112 /nfs/dbraw/zinc/91/21/12/291912112.db2.gz IGABZFRXHFBVJP-UHFFFAOYSA-N -3 0 668.736 5.644 1 30 biogenic,in-vitro KKEFRL CCC[C@H](CC(=O)[O-])C1=C2OC([O-])=C(C(=O)[C@H](C)CC)C(=O)[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C1(C)C ZINC000014585313 561739660 /nfs/dbraw/zinc/73/96/60/561739660.db2.gz YCKXZLNJJBVOJD-UEYIHRBJSA-N -2 0 528.730 7.861 1 30 KKEFRL CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C2CC2)cc1 ZINC000026377194 561782373 /nfs/dbraw/zinc/78/23/73/561782373.db2.gz PVJDSGQIYOBYJP-UHFFFAOYSA-N -2 0 642.782 5.022 1 30 KKEFRL CCCCOC([O-])=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)[O-])cc1 ZINC000026377960 561782564 /nfs/dbraw/zinc/78/25/64/561782564.db2.gz PSGPBOMLKUNVCB-UHFFFAOYSA-N -2 0 674.824 5.386 1 30 KKEFRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)Nc1cccc(N2CCN(c3cccc(NC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)c3)CC2)c1 ZINC000026394683 561786573 /nfs/dbraw/zinc/78/65/73/561786573.db2.gz VZWZCLNXALMAHL-UHFFFAOYSA-N -2 0 752.914 7.877 1 30 KKEFRL CCCCc1nc(SCCCCO)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026403873 561789236 /nfs/dbraw/zinc/78/92/36/561789236.db2.gz XQBUHTSATCLSSG-UHFFFAOYSA-N -2 0 602.779 5.106 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026404486 561789522 /nfs/dbraw/zinc/78/95/22/561789522.db2.gz HHYNSLYWCJJEHR-JIPXPUAJSA-N -2 0 657.859 5.494 1 30 KKEFRL CCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000026577546 561801654 /nfs/dbraw/zinc/80/16/54/561801654.db2.gz BFZNLNWLXDQTOV-UHFFFAOYSA-N -2 0 578.716 5.364 1 30 KKEFRL CCCCc1nc(SC)c([C@](O)(C(=O)[O-])C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCC2CCCCC2)cc1 ZINC000026577482 561801699 /nfs/dbraw/zinc/80/16/99/561801699.db2.gz VXWQAJIHWWDSFU-HKBQPEDESA-N -2 0 696.814 6.270 1 30 KKEFRL C=C[C@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026578643 561803656 /nfs/dbraw/zinc/80/36/56/561803656.db2.gz SMIIEHWYLWAFLM-JGCGQSQUSA-N -2 0 634.780 5.124 1 30 KKEFRL CCCc1nc(SC)c([C@@](O)(C(=O)[O-])C(C)C)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579269 561804498 /nfs/dbraw/zinc/80/44/98/561804498.db2.gz QFTCERSOCVIPAO-MGBGTMOVSA-N -2 0 650.823 5.594 1 30 KKEFRL CC(C)c1nc(-c2cc(F)c(F)c(F)c2F)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026666104 561811317 /nfs/dbraw/zinc/81/13/17/561811317.db2.gz MMKMAZOCVFZGCQ-MRXNPFEDSA-N -2 0 553.420 5.650 1 30 KKEFRL CC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026675266 561813846 /nfs/dbraw/zinc/81/38/46/561813846.db2.gz MZCCCOJEXATGJT-HHHXNRCGSA-N -2 0 571.585 6.684 1 30 KKEFRL CC(C)c1nc(-c2cccc3ccccc32)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026716012 561814089 /nfs/dbraw/zinc/81/40/89/561814089.db2.gz XGPUYOUSXIHDGK-HSZRJFAPSA-N -2 0 531.520 6.246 1 30 KKEFRL CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)[N-]S(=O)(=O)C(F)(F)F)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000028822191 561966724 /nfs/dbraw/zinc/96/67/24/561966724.db2.gz IDNMVLWIVDJRTG-XPIZARPCSA-N -2 0 600.559 5.646 1 30 KKEFRL O=C(C=Cc1cc(Br)c([O-])c(Br)c1)CC(=O)C=Cc1cc(Br)c([O-])c(Br)c1 ZINC000029051210 561994364 /nfs/dbraw/zinc/99/43/64/561994364.db2.gz GJFRCMCREDDROK-ZPUQHVIOSA-N -2 0 623.917 6.403 1 30 KKEFRL CCCCCCCCCCCCCCOC[C@@H](COc1ccc(Cc2nc(=O)o[n-]2)cc1)Oc1ccc(Cc2nc(=O)o[n-]2)cc1 ZINC000036175991 562049146 /nfs/dbraw/zinc/04/91/46/562049146.db2.gz WRKXDMWMLRJIPF-HKBQPEDESA-N -2 0 636.790 6.765 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCCC(C)C)cc1 ZINC000036178898 562049962 /nfs/dbraw/zinc/04/99/62/562049962.db2.gz IZCBSRVXYMBWHV-NRESKRBGSA-N -2 0 581.775 8.286 1 30 KKEFRL CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)cc1[N+](=O)[O-] ZINC000036990482 562061634 /nfs/dbraw/zinc/06/16/34/562061634.db2.gz LQTAVKYNOBKLNK-UHFFFAOYSA-N -3 0 726.776 9.529 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCN(C)c2ccc(C(=O)[O-])cc2)c1C(=O)[O-] ZINC000037858524 562062085 /nfs/dbraw/zinc/06/20/85/562062085.db2.gz NDBPAIFADYYDHD-UHFFFAOYSA-N -2 0 520.670 7.278 1 30 KKEFRL Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000038155910 562068143 /nfs/dbraw/zinc/06/81/43/562068143.db2.gz PVVRVBOTTLOKPO-WJOKGBTCSA-N -2 0 599.840 7.991 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(Cc2cccc(C=CC(=O)[O-])c2)c1C(=O)[O-] ZINC000038158677 562070107 /nfs/dbraw/zinc/07/01/07/562070107.db2.gz QIYOCJGRSJVEAP-FMQUCBEESA-N -2 0 503.639 7.589 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CCCCCC(=O)[O-])c1C ZINC000043352604 562647980 /nfs/dbraw/zinc/64/79/80/562647980.db2.gz IBNIWADLACPEQA-UHFFFAOYSA-N -2 0 547.821 9.211 1 30 KKEFRL CCCCCCCc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)n1 ZINC000043888381 562651133 /nfs/dbraw/zinc/65/11/33/562651133.db2.gz NSOXMNUGOSDVDQ-UHFFFAOYSA-N -2 0 619.787 8.862 1 30 KKEFRL COc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(OC)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049745688 562674009 /nfs/dbraw/zinc/67/40/09/562674009.db2.gz ZCHXHGQANIYAID-VWLOTQADSA-N -2 0 620.716 5.377 1 30 KKEFRL CCCCCCC[C@@H]1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)[C@]1(C)CC(=O)N(C)C)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)cc3C ZINC000049757196 562675652 /nfs/dbraw/zinc/67/56/52/562675652.db2.gz RDFTUVJAQXQAKR-MHBRKDDOSA-N -2 0 695.905 8.432 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C(/C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049780330 562681617 /nfs/dbraw/zinc/68/16/17/562681617.db2.gz IBXQKEVGHIQQPJ-AJXNVKHXSA-N -2 0 568.795 7.671 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6CC=CC[C@@H]6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049780327 562681619 /nfs/dbraw/zinc/68/16/19/562681619.db2.gz ZLECTUCBRLGVHJ-ZYDOXIFLSA-N 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O=C([O-])c1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)[O-])cc4)C3=O)c2)cc1 ZINC000071318066 562718441 /nfs/dbraw/zinc/71/84/41/562718441.db2.gz VDKSZWXBGUWQAQ-HLSVHVALSA-N -2 0 564.619 6.466 1 30 KKEFRL N#Cc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)[O-])cc4)ccc3COc3ccc(C(=O)C(=O)[O-])cc3)cc2)cc1 ZINC000072170224 562730269 /nfs/dbraw/zinc/73/02/69/562730269.db2.gz GTBFPQYBDIGHDD-UHFFFAOYSA-N -2 0 670.630 6.295 1 30 KKEFRL CCCCc1nc(SC)c(C([O-])=C(CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000095544665 562757757 /nfs/dbraw/zinc/75/77/57/562757757.db2.gz YTFOXGDRBMEHLX-PGUFJCEWSA-N -2 0 773.015 7.881 1 30 KKEFRL O=C(C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095561507 562763443 /nfs/dbraw/zinc/76/34/43/562763443.db2.gz KKSJLDNZJFUGNY-SWNXQHNESA-N -2 0 715.970 7.088 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095593717 562776300 /nfs/dbraw/zinc/77/63/00/562776300.db2.gz OVRAEQMQYQAGTJ-KVZGMVBHSA-N -3 0 581.747 5.259 1 30 KKEFRL C=CCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095594893 562776569 /nfs/dbraw/zinc/77/65/69/562776569.db2.gz HQIZQVWXQUOVJU-BYVXVEJPSA-N -3 0 659.817 5.732 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095595234 562776681 /nfs/dbraw/zinc/77/66/81/562776681.db2.gz GHXROQIKFKIPRW-ORHZTSPUSA-N -3 0 681.823 6.207 1 30 KKEFRL CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cn2)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cn3)c2)OC1=O ZINC000150345642 562843196 /nfs/dbraw/zinc/84/31/96/562843196.db2.gz BEWMLKAHXSTRMV-MYVCOICNSA-N -2 0 698.783 5.380 1 30 KKEFRL C=CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cn(CCCCCCNC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)nn1 ZINC000169325686 562857644 /nfs/dbraw/zinc/85/76/44/562857644.db2.gz AWNVKNUHUYCYOM-DHUJRADRSA-N -2 0 788.883 6.700 1 30 KKEFRL C=C1CC[C@@H]2[C@](C)(COC(=O)c3ccccc3C(=O)[O-])[C@H](OC(=O)c3ccccc3C(=O)[O-])CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O ZINC000169346735 562861878 /nfs/dbraw/zinc/86/18/78/562861878.db2.gz FWMVXUDJHYBKIL-LXIIMSFPSA-N -2 0 628.674 6.241 1 30 KKEFRL CC[C@H](C)C(=O)C1=C([O-])OC2=C([C@H](CC(=O)[O-])c3ccccc3)C(C)(C)[C@@H](CCC(C)(C)OC(=O)C(F)(F)F)C[C@@]2(CC=C(C)C)C1=O ZINC000169358756 562863996 /nfs/dbraw/zinc/86/39/96/562863996.db2.gz BMWVMBQWKCPABF-CFVCVSFASA-N -2 0 676.769 8.536 1 30 KKEFRL O=C1c2c(cc(O)cc2O)O/C1=C\c1ccc(OCC(COc2ccc(/C=C3\Oc4cc(O)cc(O)c4C3=O)cc2)C2CCCCC2)cc1 ZINC000653723877 562908942 /nfs/dbraw/zinc/90/89/42/562908942.db2.gz CNTUCPBXKCEEKG-BKSKXPBPSA-N -2 0 662.691 7.396 1 30 KKEFRL CCCCCC(=O)c1c(O)c(CC2=C([O-])C(C(=O)CCC)=C(O)[C@@](C)(CC=C(C)C)C2=O)c(O)c(CC2=C([O-])C(C(=O)CCC)=C(O)[C@@](C)(CC=C(C)C)C2=O)c1O ZINC000653738867 562909886 /nfs/dbraw/zinc/90/98/86/562909886.db2.gz AQSRTPZHEQCMQD-ZYBCLOSLSA-N -2 0 804.974 9.529 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(/C=C/C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653740445 562910158 /nfs/dbraw/zinc/91/01/58/562910158.db2.gz JPNIHRUJLQVTLS-BORONXEDSA-N -2 0 584.841 9.520 1 30 KKEFRL CC1(C)[C@@H](O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](C(=O)[O-])O2)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000095099378 565173153 /nfs/dbraw/zinc/17/31/53/565173153.db2.gz ZDUIPIAYTYKORU-ZEKJATCCSA-N -2 0 630.819 5.358 1 30 biogenic,in-vitro KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cccc(OC)c2)cc1 ZINC000036178883 541107655 /nfs/dbraw/zinc/10/76/55/541107655.db2.gz WFNXESYFHAMZSY-VBIORDRPSA-N -2 0 631.791 8.448 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(Oc2cc3ccccc3[nH]2)cc1 ZINC000036178924 541108212 /nfs/dbraw/zinc/10/82/12/541108212.db2.gz ZVNRWOLYWGGLNB-HWNQJZBBSA-N -2 0 626.775 9.134 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OCCC)ccn2)cc1 ZINC000049637545 541108320 /nfs/dbraw/zinc/10/83/20/541108320.db2.gz ZLSDCXIMTHAOPK-DAQIJLTHSA-N -2 0 660.833 8.624 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2cc(OC)c3ccccc3n2)cc1 ZINC000049765498 541109044 /nfs/dbraw/zinc/10/90/44/541109044.db2.gz OBGQDUHQIDGZKM-VBIORDRPSA-N -2 0 682.839 8.997 1 30 KKEFRL CCCCCCCCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000036178929 541109615 /nfs/dbraw/zinc/10/96/15/541109615.db2.gz ITYKKJICDXIRIS-NDEPHWFRSA-N -2 0 547.673 7.103 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(CC(=O)[O-])cc2)c1C(=O)[O-] ZINC000014114233 561736748 /nfs/dbraw/zinc/73/67/48/561736748.db2.gz CVRZMQYXBMTBMH-UHFFFAOYSA-N -2 0 521.654 7.149 1 30 KKEFRL CCCCCCCCCCCCOc1ccc(C[S@](=O)c2ccccc2C(=O)[O-])nc1C=CC(=O)[O-] ZINC000014255239 561738607 /nfs/dbraw/zinc/73/86/07/561738607.db2.gz MFCNKLHPTUSESB-JDRBLKAOSA-N -2 0 515.672 6.485 1 30 KKEFRL O=C1N(Cc2cccc(/C(=N\[O-])C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(/C(=N/[O-])C(F)(F)F)c1 ZINC000026166723 561769300 /nfs/dbraw/zinc/76/93/00/561769300.db2.gz VMHNWYHERNJNMZ-YECCRKLISA-N -2 0 728.690 6.550 1 30 KKEFRL CCCCc1nc(SC)c(C(=O)N[C@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026404485 561789608 /nfs/dbraw/zinc/78/96/08/561789608.db2.gz HHYNSLYWCJJEHR-ZBLYBZFDSA-N -2 0 657.859 5.494 1 30 KKEFRL CCCCc1nc(Sc2cccs2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCCC)cc1 ZINC000026470474 561790421 /nfs/dbraw/zinc/79/04/21/561790421.db2.gz MQSFWPYTBIRINV-UHFFFAOYSA-N -2 0 612.799 6.454 1 30 KKEFRL CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026577485 561801645 /nfs/dbraw/zinc/80/16/45/561801645.db2.gz RQNPAXNBHPAQKT-JGCGQSQUSA-N -2 0 636.796 5.348 1 30 KKEFRL CCCCCC[C@@](O)(C(=O)[O-])c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000026579523 561804834 /nfs/dbraw/zinc/80/48/34/561804834.db2.gz BMYFJXHJGSAHDW-BHVANESWSA-N -2 0 692.904 6.908 1 30 KKEFRL CCc1c(-c2ccccc2)nc(C(C)C)c(C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 ZINC000026665729 561811152 /nfs/dbraw/zinc/81/11/52/561811152.db2.gz JPYXJZPLESCOHV-JOCHJYFZSA-N -2 0 509.514 5.656 1 30 KKEFRL CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-])CCc1ccccc1-2 ZINC000026666083 561811297 /nfs/dbraw/zinc/81/12/97/561811297.db2.gz YHLIWCJDKDTUNZ-OAQYLSRUSA-N -2 0 507.498 5.192 1 30 KKEFRL CC(C)c1nc(C23CC4CC(CC(C4)C2)C3)cc(-c2ccc(F)cc2)c1C#C[P@](=O)([O-])C[C@H](O)CC(=O)[O-] ZINC000026723770 561815659 /nfs/dbraw/zinc/81/56/59/561815659.db2.gz OXGLHDFRFPYERO-LKFWSGHNSA-N -2 0 539.584 5.894 1 30 KKEFRL CCCn1nc(C2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000027634689 561874346 /nfs/dbraw/zinc/87/43/46/561874346.db2.gz MUZXYJNGOZFKKI-UHFFFAOYSA-N -2 0 543.645 5.820 1 30 KKEFRL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c(O)cc([O-])cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462549 561925491 /nfs/dbraw/zinc/92/54/91/561925491.db2.gz FRHGBLVZVQKHOI-ACHIHNKUSA-N -2 0 568.534 5.238 1 30 KKEFRL CCCCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000036179029 562049970 /nfs/dbraw/zinc/04/99/70/562049970.db2.gz HCYMVUMFVDONQB-YTTGMZPUSA-N -2 0 603.781 8.664 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2Cl)c1C(=O)[O-] ZINC000037858518 562061995 /nfs/dbraw/zinc/06/19/95/562061995.db2.gz PFIZMMJSVZRUTK-UHFFFAOYSA-N -2 0 542.072 7.874 1 30 KKEFRL CCCCCCCCCCCC(=O)c1c2ccccc2n(CCOc2ccc(C(=O)[O-])cc2C)c1C(=O)[O-] ZINC000037858521 562062000 /nfs/dbraw/zinc/06/20/00/562062000.db2.gz RYWAYQPGDPPVBI-UHFFFAOYSA-N -2 0 521.654 7.529 1 30 KKEFRL COCCOCOc1cc([O-])c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1C12CC3CC(CC(C3)C1)C2 ZINC000040392355 562073654 /nfs/dbraw/zinc/07/36/54/562073654.db2.gz DXBMIGPGLOZSAP-QPJJXVBHSA-N -2 0 506.595 5.454 1 30 KKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OC(=O)c2ccc(N)cc2)cc1 ZINC000043300456 562647454 /nfs/dbraw/zinc/64/74/54/562647454.db2.gz GQBOJFXZYOHVSW-KKUMVYOXSA-N -2 0 630.763 7.662 1 30 KKEFRL CCCCCCCc1nc(SCc2ccc(-c3ccccc3C(=O)[O-])cc2)nn1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000043362212 562648019 /nfs/dbraw/zinc/64/80/19/562648019.db2.gz JEFVATFLBDLAFA-UHFFFAOYSA-N -2 0 619.787 8.862 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCCC(=O)[O-] ZINC000044305256 562653390 /nfs/dbraw/zinc/65/33/90/562653390.db2.gz ZTNPXVGUEPZDFZ-BMJPTYCDSA-N -2 0 584.794 7.218 1 30 KKEFRL CCCCCCCCCCCCCCCCC=C(c1cccc2cc(S(=O)(=O)[O-])ccc21)c1cccc2cc(S(=O)(=O)[O-])ccc21 ZINC000049683104 562669237 /nfs/dbraw/zinc/66/92/37/562669237.db2.gz KAOBOHNEPFBNDV-UHFFFAOYSA-N -2 0 664.930 10.790 1 30 KKEFRL CCc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(CC)cc5)[n-]4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000049746405 562674409 /nfs/dbraw/zinc/67/44/09/562674409.db2.gz BFEBDLRJQJLSTO-HHHXNRCGSA-N -2 0 616.772 6.484 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccnc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049878377 562690569 /nfs/dbraw/zinc/69/05/69/562690569.db2.gz RLUOKGZNCCEAMF-SYQCDDKYSA-N -2 0 718.976 8.466 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)Cc1cccc(CC(=O)[O-])c1 ZINC000049898890 562692956 /nfs/dbraw/zinc/69/29/56/562692956.db2.gz ZKBQRPHIQZHMNH-DBVANDPJSA-N -2 0 646.865 7.833 1 30 KKEFRL CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCC(=O)[O-])c3cc(C(=O)[O-])ccc32)cc1 ZINC000059182358 562701817 /nfs/dbraw/zinc/70/18/17/562701817.db2.gz FUCLEDLKGRLJSG-UHFFFAOYSA-N -2 0 535.637 6.328 1 30 KKEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1[N-]S(=O)(=O)C(F)(F)F ZINC000064513501 562706439 /nfs/dbraw/zinc/70/64/39/562706439.db2.gz VAEQEXNHNGYODF-YKLVYJNSSA-N -2 0 601.772 6.860 1 30 KKEFRL O=C(/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(O)cc1[O-] ZINC000064531861 562707411 /nfs/dbraw/zinc/70/74/11/562707411.db2.gz QZPRIWDQIPREDH-UFFVCSGVSA-N -2 0 502.342 5.631 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cc6cccc(CC(=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072142727 562729596 /nfs/dbraw/zinc/72/95/96/562729596.db2.gz NQEGYTVEQOAXEP-KUFQZFQGSA-N -2 0 632.882 8.510 1 30 KKEFRL CC1=C(C2=C(C)C(=O)c3c(cc(O)c([O-])c3C(=O)NC[C@@H](C)c3ccccc3)C2=O)C(=O)c2cc(O)c([O-])c(C(=O)NC[C@@H](C)c3ccccc3)c2C1=O ZINC000072147604 562729731 /nfs/dbraw/zinc/72/97/31/562729731.db2.gz BBLHWQAOYOUAEN-WOJBJXKFSA-N -2 0 728.754 5.667 1 30 KKEFRL CC1=C(C2=C(C)C(=O)c3c(cc(O)c([O-])c3C(=O)NC[C@H](C)c3ccccc3)C2=O)C(=O)c2cc(O)c([O-])c(C(=O)NC[C@H](C)c3ccccc3)c2C1=O ZINC000072147606 562729741 /nfs/dbraw/zinc/72/97/41/562729741.db2.gz BBLHWQAOYOUAEN-PMACEKPBSA-N -2 0 728.754 5.667 1 30 KKEFRL C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095592652 562776018 /nfs/dbraw/zinc/77/60/18/562776018.db2.gz RRYRMAGBYVMOJE-HNINGMDISA-N -2 0 641.890 7.258 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095594735 562776537 /nfs/dbraw/zinc/77/65/37/562776537.db2.gz JZYQUPXSMQNKDY-MAOLKMFQSA-N -3 0 681.823 6.111 1 30 KKEFRL CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597347 562777201 /nfs/dbraw/zinc/77/72/01/562777201.db2.gz JYQZNARJHYYNBT-XKJRDRPJSA-N -3 0 667.796 6.324 1 30 KKEFRL COc1c(Br)cc(/C=C2/OC(=O)C(C(=O)c3cc(Br)c([O-])c(Br)c3)=C2c2ccc([O-])c(Br)c2)cc1Br ZINC000096903356 562797903 /nfs/dbraw/zinc/79/79/03/562797903.db2.gz UIMMZOZDZSRXGB-KPSZGOFPSA-N -2 0 808.893 8.153 1 30 KKEFRL Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccnc1 ZINC000100053741 562806429 /nfs/dbraw/zinc/80/64/29/562806429.db2.gz LMEVSFRGFZMJDZ-YTTGMZPUSA-N -2 0 594.799 7.325 1 30 KKEFRL CCCCCCCCCCCCCCCC[C@H](O[P@@](=O)([O-])OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)C(=O)[O-] ZINC000103270750 562822973 /nfs/dbraw/zinc/82/29/73/562822973.db2.gz UFXHLWNWVZXOBK-SONWIMMPSA-N -2 0 573.668 5.961 1 30 KKEFRL CC(C)C(=O)c1c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144972803 562836745 /nfs/dbraw/zinc/83/67/45/562836745.db2.gz ADZKZVSFVGKKPU-DHIUTWEWSA-N -2 0 596.676 7.453 1 30 KKEFRL CC(C)CC(=O)c1c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c(O)c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144978195 562836839 /nfs/dbraw/zinc/83/68/39/562836839.db2.gz ROKXEHQOCJKODG-JWQCQUIFSA-N -2 0 610.703 7.843 1 30 KKEFRL CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cn2)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cn3)c2)OC1=O ZINC000150345637 562843188 /nfs/dbraw/zinc/84/31/88/562843188.db2.gz BEWMLKAHXSTRMV-IPZQJPLYSA-N -2 0 698.783 5.380 1 30 KKEFRL O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])CCNC(=O)/C(=N/[O-])Cc2cc(Br)c([O-])c(c2)Oc2ccc(cc2Br)C/C1=N\[O-] ZINC000150350880 562843243 /nfs/dbraw/zinc/84/32/43/562843243.db2.gz GBHLAOKSDGGNNZ-RIVOPQIESA-N -4 0 940.234 7.509 1 30 KKEFRL O=C1NC[C@@H](O)c2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])CCNC(=O)/C(=N\[O-])Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])C/C1=N\[O-] ZINC000150545515 562844406 /nfs/dbraw/zinc/84/44/06/562844406.db2.gz YBDUMXZBKBTNGS-VEGWVUODSA-N -4 0 956.233 7.000 1 30 KKEFRL COc1cc(/C=C/C(CC(/C=C/c2ccc(O)c(OC)c2)=N/c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)=N\c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)ccc1O ZINC000150554280 562844684 /nfs/dbraw/zinc/84/46/84/562844684.db2.gz AELTTXDJDUKIOV-WBEADEAASA-N -2 0 838.921 7.972 1 30 KKEFRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150577737 562845381 /nfs/dbraw/zinc/84/53/81/562845381.db2.gz TYDUNJSZYPEPIB-MFYXSQMNSA-N -2 0 716.828 6.768 1 30 KKEFRL COc1cc(C=CC(=O)C(CCC(=O)[O-])C(=O)C=Cc2ccc(OCCCC(=O)[O-])c(OC)c2)ccc1OCCCC(=O)[O-] ZINC000299866609 562894700 /nfs/dbraw/zinc/89/47/00/562894700.db2.gz PDLWMCOLKXPNOE-XGYHLQDDSA-N -3 0 612.628 5.164 1 30 KKEFRL CC(C)=CCC/C(C)=C/Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c(C/C=C(\C)CCC=C(C)C)c1O ZINC000473081246 562896600 /nfs/dbraw/zinc/89/66/00/562896600.db2.gz AZJYCSHTSBMARY-GVNKHHDKSA-N -2 0 528.733 9.170 1 30 KKEFRL CC(C)CC(=O)c1c(O)c([C@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@H](CC(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473129062 562899954 /nfs/dbraw/zinc/89/99/54/562899954.db2.gz FINQJSXRBIUNSB-VXKWHMMOSA-N -3 0 710.905 8.324 1 30 KKEFRL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473129616 562900000 /nfs/dbraw/zinc/90/00/00/562900000.db2.gz HUQPYUYTQWIVIT-SWNXQHNESA-N -2 0 715.970 7.088 1 30 KKEFRL O=C(C1=C(c2ccc(O)cc2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000473132686 562900236 /nfs/dbraw/zinc/90/02/36/562900236.db2.gz UCXYZIBICXOYLD-WSVATBPTSA-N -2 0 715.970 7.088 1 30 KKEFRL C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)[O-])[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)[O-] ZINC000653687055 562906542 /nfs/dbraw/zinc/90/65/42/562906542.db2.gz CINIPKHKFJWAJE-YBXUAVSNSA-N -2 0 618.899 9.902 1 30 KKEFRL O=c1c(N=Nc2ccc3c(c2)cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(OC(F)(F)F)cc2)cs1 ZINC000653746446 562910423 /nfs/dbraw/zinc/91/04/23/562910423.db2.gz VZMYJDNGIJKBBH-JYUHDHNASA-N -3 0 717.685 5.574 1 30 KKEFRL