smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c(O)c(CC2C(=O)C(C)C(=O)[C@](CC=C(C)C)(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O ZINC000005543176 561696486 /nfs/dbraw/zinc/69/64/86/561696486.db2.gz GMXLMLBRZDSTNV-YTTGMZPUSA-N 0 2 554.680 6.488 1 30 KKEFLN CCCC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761701 561728026 /nfs/dbraw/zinc/72/80/26/561728026.db2.gz UZZNRAUXEFSJJZ-DEOSSOPVSA-N 0 2 520.651 5.999 1 30 KKEFLN CCCCc1nc(SC)cn1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000013741883 561726243 /nfs/dbraw/zinc/72/62/43/561726243.db2.gz IIGDUWHJVYMPBM-UHFFFAOYSA-N 0 2 500.690 5.265 1 30 KKEFLN CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026472026 561790721 /nfs/dbraw/zinc/79/07/21/561790721.db2.gz BVOOIJZUEZGYAJ-UHFFFAOYSA-N 0 2 572.753 5.442 1 30 KKEFLN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O ZINC000026742170 561818286 /nfs/dbraw/zinc/81/82/86/561818286.db2.gz IHWKMPCGSBTHSP-KRWDZBQOSA-N 0 2 547.282 7.953 1 30 KKEFLN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CC[N@H+](Cc1cccc(/C(=N\OCCCCC(=O)[O-])c2cccnc2)c1)C3 ZINC000027862273 561887303 /nfs/dbraw/zinc/88/73/03/561887303.db2.gz FPQRVGYUJCVJEQ-DNYRFVAPSA-N 0 2 694.261 7.180 1 30 KKEFLN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CC[N@@H+](Cc1cccc(/C(=N\OCCCCC(=O)[O-])c2cccnc2)c1)C3 ZINC000027862273 561887304 /nfs/dbraw/zinc/88/73/04/561887304.db2.gz FPQRVGYUJCVJEQ-DNYRFVAPSA-N 0 2 694.261 7.180 1 30 KKEFLN C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028011150 561896361 /nfs/dbraw/zinc/89/63/61/561896361.db2.gz BUZZXSDSIRQVKH-UHFFFAOYSA-N 0 2 544.633 5.450 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(CC#CC(O)(C(F)(F)F)C(F)(F)F)C[C@H]2CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000028817352 561964744 /nfs/dbraw/zinc/96/47/44/561964744.db2.gz UUVNAAWDWFYNMZ-WWVPWNBASA-N 0 2 618.699 6.934 1 30 KKEFLN CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCN(C(=O)C2CCCCC2)CC1 ZINC000028821590 561966436 /nfs/dbraw/zinc/96/64/36/561966436.db2.gz XYNFLQKEZVDXRD-UHFFFAOYSA-N 0 2 689.562 7.801 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COc1ccc(-c2nc(=O)o[nH]2)cc1)COC(c1ccccc1)c1ccccc1 ZINC000034804783 562043295 /nfs/dbraw/zinc/04/32/95/562043295.db2.gz WJRYXBOSWWOCBF-DHUJRADRSA-N 0 2 614.827 9.714 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155928 562068233 /nfs/dbraw/zinc/06/82/33/562068233.db2.gz NMNUSDPHNBDRPV-WJOKGBTCSA-N 0 2 614.786 6.397 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155928 562068234 /nfs/dbraw/zinc/06/82/34/562068234.db2.gz NMNUSDPHNBDRPV-WJOKGBTCSA-N 0 2 614.786 6.397 1 30 KKEFLN CCCC1(CC[C@@H]2CC#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@@H](O)C2=O)CCCC1 ZINC000085631587 560067741 /nfs/dbraw/zinc/06/77/41/560067741.db2.gz PDVIAWSYNNPOPA-TXADOWMCSA-N 0 2 516.678 6.128 1 30 biogenic,in-vitro KKEFLN CCCC1(CC[C@@H]2CC#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C2=O)CCCC1 ZINC000085631587 560067743 /nfs/dbraw/zinc/06/77/43/560067743.db2.gz PDVIAWSYNNPOPA-TXADOWMCSA-N 0 2 516.678 6.128 1 30 biogenic,in-vitro KKEFLN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5CCCC)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044304955 562653274 /nfs/dbraw/zinc/65/32/74/562653274.db2.gz VMDFOBPGQRQMSN-CFHXJNJZSA-N 0 2 559.839 8.385 1 30 KKEFLN Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2c1cccc2C=CC(=O)NS(=O)(=O)c1cccs1 ZINC000045254148 562659857 /nfs/dbraw/zinc/65/98/57/562659857.db2.gz WVSHSWWJXOFNLI-CSKARUKUSA-N 0 2 505.448 6.725 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2C[C@@H]1O ZINC000049777775 562680495 /nfs/dbraw/zinc/68/04/95/562680495.db2.gz AXSSBKMBBDXDQZ-AOIUAGPTSA-N 0 2 616.707 5.045 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2C[C@@H]1O ZINC000049777775 562680496 /nfs/dbraw/zinc/68/04/96/562680496.db2.gz AXSSBKMBBDXDQZ-AOIUAGPTSA-N 0 2 616.707 5.045 1 30 KKEFLN COc1cc(C(=O)/C(=C\c2ccc([N+](=O)[O-])c(O)c2)SCc2ccc(Br)cc2)cc(OC)c1OC ZINC000064553302 562708238 /nfs/dbraw/zinc/70/82/38/562708238.db2.gz IUQYWTQVFVNUMU-FOKLQQMPSA-N 0 2 560.422 6.246 1 30 KKEFLN CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000066156752 562713847 /nfs/dbraw/zinc/71/38/47/562713847.db2.gz RAYDHJNMFBHXHA-KPUKIUDSSA-N 0 2 594.677 6.768 1 30 in-vitro KKEFLN 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 562719655 /nfs/dbraw/zinc/71/96/55/562719655.db2.gz HACAABZTWQNIFA-MKICQXMISA-N 0 2 626.658 6.609 1 30 KKEFLN C=C(C)CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)c3c(=O)c4cc(O)c(O)cc4oc31)C2=O)C(=C)C ZINC000084690343 562749565 /nfs/dbraw/zinc/74/95/65/562749565.db2.gz DYLQWQQZNDGATD-SOPTXASDSA-N 0 2 600.796 8.891 1 30 KKEFLN CCCCc1nc(SC)c(C(=O)[C@H](CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000095544666 562757770 /nfs/dbraw/zinc/75/77/70/562757770.db2.gz YTFOXGDRBMEHLX-DHUJRADRSA-N 0 2 773.015 7.881 1 30 KKEFLN Cc1cc(N(CCC#N)CCC#N)ccc1/C=N\c1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000095550369 562760157 /nfs/dbraw/zinc/76/01/57/562760157.db2.gz HJKNVQLTUYRFRO-FEPMTIAGSA-N 0 2 806.287 7.550 1 30 KKEFLN CC(=O)c1cccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1 ZINC000095581246 562772148 /nfs/dbraw/zinc/77/21/48/562772148.db2.gz LMIHBWFHDMQTEZ-UHFFFAOYSA-N 0 2 510.984 5.526 1 30 KKEFLN CCn1nc(C(F)(F)F)c(Cl)c1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095581647 562772256 /nfs/dbraw/zinc/77/22/56/562772256.db2.gz LNXNKBCHXIRVHA-UHFFFAOYSA-N 0 2 553.975 6.163 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)c(Cl)c1 ZINC000095581812 562772306 /nfs/dbraw/zinc/77/23/06/562772306.db2.gz VZHKVJPHEJXUOW-UHFFFAOYSA-N 0 2 525.921 5.466 1 30 KKEFLN Cn1cc(-c2ccc(Cl)cc2)c(Oc2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2C#N)n1 ZINC000095582377 562772548 /nfs/dbraw/zinc/77/25/48/562772548.db2.gz JUUNTJUXZYSTQD-UHFFFAOYSA-N 0 2 506.396 5.315 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1cc(F)c(F)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 ZINC000095582349 562772550 /nfs/dbraw/zinc/77/25/50/562772550.db2.gz GDODHISOGVZAKR-UHFFFAOYSA-N 0 2 541.483 5.305 1 30 KKEFLN CC(C)[NH+]1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)[N-]c3cscn3)cc2C#N)C1 ZINC000095583111 562772811 /nfs/dbraw/zinc/77/28/11/562772811.db2.gz ZCYBDVYHGHYXRA-UHFFFAOYSA-N 0 2 555.085 5.390 1 30 KKEFLN CCn1nc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4ncc(F)s4)cc3C#N)c(F)c2)cc1C(F)(F)F ZINC000095584720 562773324 /nfs/dbraw/zinc/77/33/24/562773324.db2.gz ZKJQOOULYKWGAX-UHFFFAOYSA-N 0 2 555.510 5.788 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccccc1 ZINC000095585242 562773505 /nfs/dbraw/zinc/77/35/05/562773505.db2.gz MLJWJOUOYLCHQL-UHFFFAOYSA-N 0 2 525.921 5.466 1 30 KKEFLN COc1ccc(C(=O)c2cc3cc(/C=C/C(=O)c4ccc5c(c4O)C=C[C@@](C)(CCC=C(C)C)O5)ccc3o2)cc1 ZINC000095588924 562774810 /nfs/dbraw/zinc/77/48/10/562774810.db2.gz HDANMWKNBYHURD-DGSHKXCWSA-N 0 2 548.635 8.185 1 30 KKEFLN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc4oc(C(=O)c5ccccc5)cc4c3)ccc2O1 ZINC000095590549 562775294 /nfs/dbraw/zinc/77/52/94/562775294.db2.gz HFLUFDBZSDZMPM-GNZFOTBRSA-N 0 2 518.609 8.176 1 30 KKEFLN [O-][n+]1ccc(C[C@@H](c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1 ZINC000095607255 562782673 /nfs/dbraw/zinc/78/26/73/562782673.db2.gz YWUCPUGCBMHGBJ-MRXNPFEDSA-N 0 2 584.485 5.996 1 30 KKEFLN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)C1(C)C(C5)CCC2C(C)(C=CC=CC(=O)NCc4ccccc4)C(O)CCC21C)C1=CC(C)(C)OC(C)(C)C1C3O ZINC000095609824 562784021 /nfs/dbraw/zinc/78/40/21/562784021.db2.gz IZJMSRJODPZDOK-CXDVDGPMSA-N 0 2 755.012 9.025 1 30 KKEFLN CC(C)(C)c1cc2c(Cl)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(=O)oc2c(C(C)(C)C)c1 ZINC000096921657 562801498 /nfs/dbraw/zinc/80/14/98/562801498.db2.gz DMRCDKYIGXAEKA-FJEPWZHXSA-N 0 2 558.125 7.049 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)O[C@@H](CO)C1=O ZINC000101515223 562811187 /nfs/dbraw/zinc/81/11/87/562811187.db2.gz OUEUCFSTVBXIEQ-UYUFHXMSSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O ZINC000101515223 562811188 /nfs/dbraw/zinc/81/11/88/562811188.db2.gz OUEUCFSTVBXIEQ-UYUFHXMSSA-N 0 2 500.724 6.064 1 30 KKEFLN CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O ZINC000141774184 562833778 /nfs/dbraw/zinc/83/37/78/562833778.db2.gz SHMFYCDOFAMMTB-KDURUIRLSA-N 0 2 632.794 7.412 1 30 KKEFLN N#Cc1c(=O)nc(SCc2ccc(CSc3nc(-c4ccc(Br)cc4)c(C#N)c(=O)[nH]3)cc2)[nH]c1-c1ccc(Br)cc1 ZINC000150557474 562844781 /nfs/dbraw/zinc/84/47/81/562844781.db2.gz RDISRKWILNSFBY-QHCPKHFHSA-N 0 2 718.456 6.884 1 30 KKEFLN N#Cc1c(=O)[nH]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccc(-c5ccccc5)cc4)[nH]3)cc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000150562245 562844924 /nfs/dbraw/zinc/84/49/24/562844924.db2.gz OGGYWAJIECROFJ-DHUJRADRSA-N 0 2 712.860 8.693 1 30 KKEFLN CC[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@](CC)(c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574550 562845256 /nfs/dbraw/zinc/84/52/56/562845256.db2.gz KGALAHFZYSZLDQ-SFLJLTPASA-N 0 2 748.883 7.943 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342494 562861034 /nfs/dbraw/zinc/86/10/34/562861034.db2.gz XYDRKQFLJWNYCK-OAFMDPJFSA-N 0 2 567.604 5.836 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342494 562861035 /nfs/dbraw/zinc/86/10/35/562861035.db2.gz XYDRKQFLJWNYCK-OAFMDPJFSA-N 0 2 567.604 5.836 1 30 KKEFLN C#Cc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(C#C)cc2O)c(O)c1 ZINC000299860326 562892884 /nfs/dbraw/zinc/89/28/84/562892884.db2.gz GMDRQZHDUUXVDV-UHFFFAOYSA-N 0 2 558.204 6.255 1 30 KKEFLN CCCCCCCCn1cc(-c2ccc(C(=O)c3[nH]c(Cl)c(Cl)c3-n3c(Cl)c(Cl)cc3C(=O)c3ccc(-c4cn(CCCCCCC)nn4)cc3O)c(O)c2)nn1 ZINC000299868985 562895255 /nfs/dbraw/zinc/89/52/55/562895255.db2.gz SXPUMGCDHXYDMQ-UHFFFAOYSA-N 0 2 854.667 11.140 1 30 KKEFLN O=C(C1=C(c2ccc(O)cc2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1ccc(O)c(Br)c1 ZINC000473133089 562900299 /nfs/dbraw/zinc/90/02/99/562900299.db2.gz XEEFBZWDCQZVIL-JMIUGGIZSA-N 0 2 558.178 5.563 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653691244 562906724 /nfs/dbraw/zinc/90/67/24/562906724.db2.gz ORASTLVRCFLNPL-PIZIKKFZSA-N 0 2 676.803 8.452 1 30 KKEFLN N#Cc1c(N(Cc2cncn2Cc2ccc(C#N)cc2)Cc2c[nH+]cn2Cc2ccc(C#N)cc2)sc(C(=O)[O-])c1-c1ccc(Cl)cc1 ZINC000653805780 562913636 /nfs/dbraw/zinc/91/36/36/562913636.db2.gz NFHAGKFJPZENCA-UHFFFAOYSA-N 0 2 669.170 7.078 1 30 KKEFLN CCC[C@H]([C@H](O)CCO)[C@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631396 565164348 /nfs/dbraw/zinc/16/43/48/565164348.db2.gz OKUMPZXUTAPMFB-SEWGJSDVSA-N 0 2 666.859 6.039 1 30 biogenic,in-vitro KKEFLN CCC[C@H]([C@H](O)CCO)[C@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631396 565164353 /nfs/dbraw/zinc/16/43/53/565164353.db2.gz OKUMPZXUTAPMFB-SEWGJSDVSA-N 0 2 666.859 6.039 1 30 biogenic,in-vitro KKEFLN CCCCC[C@H]1[C@H]([C@H](CO)CCC)C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C=C([O-])[C@H]21 ZINC000085631503 565164520 /nfs/dbraw/zinc/16/45/20/565164520.db2.gz AMEIDSRJRNSDBS-OYYDFJEKSA-N 0 2 692.941 8.094 1 30 biogenic,in-vitro KKEFLN CCCCC[C@H]1[C@H]([C@H](CO)CCC)C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@H]21 ZINC000085631503 565164523 /nfs/dbraw/zinc/16/45/23/565164523.db2.gz AMEIDSRJRNSDBS-OYYDFJEKSA-N 0 2 692.941 8.094 1 30 biogenic,in-vitro KKEFLN COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@@H](Cc3cc[nH+]c(N)c3)C[C@H](CCCC3CCCCC3)C[C@H]1C([O-])=CC(=O)CC2 ZINC000085631541 565165167 /nfs/dbraw/zinc/16/51/67/565165167.db2.gz OXAZOFQKWYYCHI-FKKXXVHGSA-N 0 2 660.899 8.630 1 30 biogenic,in-vitro KKEFLN COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@@H](Cc3cc[nH+]c(N)c3)C[C@H](CCCC3CCCCC3)C[C@H]1C(=O)C=C([O-])CC2 ZINC000085631541 565165172 /nfs/dbraw/zinc/16/51/72/565165172.db2.gz OXAZOFQKWYYCHI-FKKXXVHGSA-N 0 2 660.899 8.630 1 30 biogenic,in-vitro KKEFLN COC(=O)N(C)CCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N\O)cc1Br ZINC000085813558 565169901 /nfs/dbraw/zinc/16/99/01/565169901.db2.gz MEVGLLZJEYGKGP-BRPDVVIDSA-N 0 2 694.215 5.181 1 30 biogenic,in-vitro KKEFLN O=C(/C=C/c1ccc(Oc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O)cc1)c1ccc(O)cc1O ZINC000014583344 291991821 /nfs/dbraw/zinc/99/18/21/291991821.db2.gz XWODZUXBCYDTMF-VMUJYBKFSA-N 0 2 510.498 5.799 1 30 biogenic,in-vitro KKEFLN O=C(CC1S/C(=N\c2cccc3ccccc32)N(Cc2ccccn2)C1=O)Nc1ccccc1Br ZINC000008687698 561707729 /nfs/dbraw/zinc/70/77/29/561707729.db2.gz IZPKWUKUCTXGRQ-CAJWKFQMSA-N 0 2 545.462 6.158 1 30 KKEFLN O=C(C[C@@H]1S/C(=N\c2cccc3ccccc32)N(Cc2ccccn2)C1=O)Nc1ccccc1Br ZINC000008687698 561707731 /nfs/dbraw/zinc/70/77/31/561707731.db2.gz IZPKWUKUCTXGRQ-CAJWKFQMSA-N 0 2 545.462 6.158 1 30 KKEFLN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(S)cc2)c1)C(F)(F)F ZINC000026274359 561777865 /nfs/dbraw/zinc/77/78/65/561777865.db2.gz LTAVZFWKBGKLOZ-NRFANRHFSA-N 0 2 535.481 6.934 1 30 KKEFLN CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CC[C@@H]4[C@@H]5CNC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)CCCCC2)cc1 ZINC000026575981 561799656 /nfs/dbraw/zinc/79/96/56/561799656.db2.gz ZDUXGHLKBYRGNA-KKZDLTNMSA-N 0 2 530.797 7.175 1 30 KKEFLN CC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1 ZINC000028821578 561966417 /nfs/dbraw/zinc/96/64/17/561966417.db2.gz RUSBNYWHSZATPZ-UHFFFAOYSA-N 0 2 621.443 6.241 1 30 KKEFLN 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 561994417 /nfs/dbraw/zinc/99/44/17/561994417.db2.gz GLNXXYQVVWAIIR-FACPPWRESA-N 0 2 685.988 7.940 1 30 KKEFLN O=C(/C=C/c1cc(Br)c(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1 ZINC000029052499 561994622 /nfs/dbraw/zinc/99/46/22/561994622.db2.gz FOMMGMRGDYCYCW-ZPUQHVIOSA-N 0 2 581.880 6.444 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COCCCCc1ccccc1)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000036175978 562049151 /nfs/dbraw/zinc/04/91/51/562049151.db2.gz ABMZPRJSVFWQHA-XIFFEERXSA-N 0 2 580.810 8.535 1 30 KKEFLN CCCCCCCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])O ZINC000043397088 562648211 /nfs/dbraw/zinc/64/82/11/562648211.db2.gz DCLCDQMUGHFQPL-HHHXNRCGSA-N 0 2 546.645 5.180 1 30 KKEFLN CCCCCCCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@@](=O)([O-])O ZINC000043397088 562648210 /nfs/dbraw/zinc/64/82/10/562648210.db2.gz DCLCDQMUGHFQPL-HHHXNRCGSA-N 0 2 546.645 5.180 1 30 KKEFLN C=C(C)[C@@H](O)Cc1ccc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(=O)c-3c(O)c2O)cc1O ZINC000045495806 562662654 /nfs/dbraw/zinc/66/26/54/562662654.db2.gz YIQFHSHQZCNILL-QFIPXVFZSA-N 0 2 506.595 5.779 1 30 in-vitro KKEFLN C=C(C)[C@@H](O)Cc1ccc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2O)cc1O ZINC000045495806 562662655 /nfs/dbraw/zinc/66/26/55/562662655.db2.gz YIQFHSHQZCNILL-QFIPXVFZSA-N 0 2 506.595 5.779 1 30 in-vitro KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCCC=C)c(OC)c3)[C@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694905 562669891 /nfs/dbraw/zinc/66/98/91/562669891.db2.gz JGWZSZSEHHNPCR-IUDBTDONSA-N 0 2 588.609 5.663 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCCC=C)c(OC)c3)[C@@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694906 562669982 /nfs/dbraw/zinc/66/99/82/562669982.db2.gz JGWZSZSEHHNPCR-AKGWNBJDSA-N 0 2 588.609 5.663 1 30 KKEFLN O=C(C=Cc1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@@]21[NH2+]CCS1)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1 ZINC000049744978 562673592 /nfs/dbraw/zinc/67/35/92/562673592.db2.gz VCDMAGVFEFXVDY-SXBBHYFQSA-N 0 2 649.430 6.756 1 30 KKEFLN COc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(OC)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049745685 562674014 /nfs/dbraw/zinc/67/40/14/562674014.db2.gz ZCHXHGQANIYAID-RUZDIDTESA-N 0 2 620.716 5.377 1 30 KKEFLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049888816 562691478 /nfs/dbraw/zinc/69/14/78/562691478.db2.gz VVVZEDXAORNYHA-UHFFFAOYSA-N 0 2 647.419 8.276 1 30 KKEFLN C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCNC(O)=NS(=O)(=O)CCCC(F)(F)C(F)(F)F ZINC000049938375 562695225 /nfs/dbraw/zinc/69/52/25/562695225.db2.gz VQGMWAZLORNZCQ-GGXMVOPNSA-N 0 2 680.802 8.177 1 30 KKEFLN C[NH+](C)CCC[NH+]=C1c2c(=O)c3cc(Cl)ccc3[nH]c2C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1Cc1ccccc1 ZINC000058491959 562698227 /nfs/dbraw/zinc/69/82/27/562698227.db2.gz VMTNTZGBFLCYSL-XBUQPKOPSA-N 0 2 566.960 7.428 1 30 KKEFLN CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)CC[C@@]34C)[C@@H]2C1 ZINC000064527609 562707042 /nfs/dbraw/zinc/70/70/42/562707042.db2.gz SOEXDDXZNDZBHI-RQJBKSHJSA-N 0 2 630.814 6.623 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1 ZINC000064553330 562708243 /nfs/dbraw/zinc/70/82/43/562708243.db2.gz USBYADHNJADHGS-CIAFOILYSA-N 0 2 538.341 7.239 1 30 KKEFLN C=C(C)[C@@H]1CC[C@]2([C@H](O)c3[nH]nc(C(=O)OCC)c3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178920 562732205 /nfs/dbraw/zinc/73/22/05/562732205.db2.gz NJEBSYCKYICSGC-SFONPOOHSA-N 0 2 680.927 7.761 1 30 KKEFLN Cc1cc(C)c2c(n1)S(=O)(=O)N(CCC[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)C(C(=O)c1ccccc1)=C2[O-] ZINC000073369455 562738386 /nfs/dbraw/zinc/73/83/86/562738386.db2.gz GBVHNHJJWWRLBD-UHFFFAOYSA-N 0 2 600.663 5.043 1 30 KKEFLN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2cc[nH+]c2)c1 ZINC000084738809 562751952 /nfs/dbraw/zinc/75/19/52/562751952.db2.gz KOVZOWCOIHNZDS-UHFFFAOYSA-N 0 2 503.646 5.112 1 30 KKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2cc[nH+]c2)c1 ZINC000084738809 562751953 /nfs/dbraw/zinc/75/19/53/562751953.db2.gz KOVZOWCOIHNZDS-UHFFFAOYSA-N 0 2 503.646 5.112 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084758812 562752781 /nfs/dbraw/zinc/75/27/81/562752781.db2.gz CPDIDNZDVFVFBH-GEJQTTJQSA-N 0 2 608.679 7.911 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(OC(F)(F)F)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(OC(F)(F)F)cc3)c2C1=O ZINC000095544803 562757855 /nfs/dbraw/zinc/75/78/55/562757855.db2.gz ORLIRYIAIWXGLH-UHFFFAOYSA-N 0 2 782.642 7.968 1 30 KKEFLN COCCCc1cc(CN(C(=O)[C@H]2C[NH2+]CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)[N-]S(C)(=O)=O)c1 ZINC000095548040 562759091 /nfs/dbraw/zinc/75/90/91/562759091.db2.gz GVPWTNYUPQDJAS-QYSAAILDSA-N 0 2 816.845 7.154 1 30 KKEFLN O=C([O-])Cc1ccc([C@H](c2ccc(F)cc2)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095560462 562763073 /nfs/dbraw/zinc/76/30/73/562763073.db2.gz UIZISIKYYZHFEB-SANMLTNESA-N 0 2 539.491 7.502 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(Cl)c1 ZINC000095581832 562772335 /nfs/dbraw/zinc/77/23/35/562772335.db2.gz XFHXDKDJZFYZDR-UHFFFAOYSA-N 0 2 557.938 5.820 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccon3)cc2C#N)cc1 ZINC000095582700 562772666 /nfs/dbraw/zinc/77/26/66/562772666.db2.gz JSVFQGNVBJUMGA-UHFFFAOYSA-N 0 2 503.462 5.042 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1 ZINC000095584261 562773194 /nfs/dbraw/zinc/77/31/94/562773194.db2.gz AJPKBWXZGKRMCC-UHFFFAOYSA-N 0 2 502.499 5.689 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1F ZINC000095584756 562773340 /nfs/dbraw/zinc/77/33/40/562773340.db2.gz ZWBQOCJGIGNHNM-UHFFFAOYSA-N 0 2 555.510 5.788 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1cccc(OC(F)(F)F)c1 ZINC000095584923 562773456 /nfs/dbraw/zinc/77/34/56/562773456.db2.gz KHQTXPOFXREOQV-UHFFFAOYSA-N 0 2 518.498 5.568 1 30 KKEFLN Cc1cccc(-c2cccc(OC(C)C)c2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095585251 562773502 /nfs/dbraw/zinc/77/35/02/562773502.db2.gz RFOIJVIZAZXOTQ-UHFFFAOYSA-N 0 2 506.609 5.766 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1F ZINC000095585704 562773712 /nfs/dbraw/zinc/77/37/12/562773712.db2.gz QTLFUHJDELMPQC-UHFFFAOYSA-N 0 2 541.483 5.305 1 30 KKEFLN CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc4oc(C(=O)c5ccccc5)cc4c3)ccc2O1 ZINC000095590548 562775328 /nfs/dbraw/zinc/77/53/28/562775328.db2.gz HFLUFDBZSDZMPM-BBCLUSFUSA-N 0 2 518.609 8.176 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100014498 562806114 /nfs/dbraw/zinc/80/61/14/562806114.db2.gz NBPXCYKNOJWAMV-HVNZXBJASA-N 0 2 559.688 6.178 1 30 KKEFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100032329 562806268 /nfs/dbraw/zinc/80/62/68/562806268.db2.gz BFXPFMUSELULAM-RNAHPLFWSA-N 0 2 561.660 5.720 1 30 KKEFLN N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)cc1 ZINC000100830352 562808157 /nfs/dbraw/zinc/80/81/57/562808157.db2.gz LRXJDFZFCDVFAB-GDLZYMKVSA-N 0 2 544.673 6.244 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)O[C@@H](CO)C1=O ZINC000101515412 562811217 /nfs/dbraw/zinc/81/12/17/562811217.db2.gz XYFKHXMRFZPURY-CQGAXIHLSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O ZINC000101515412 562811218 /nfs/dbraw/zinc/81/12/18/562811218.db2.gz XYFKHXMRFZPURY-CQGAXIHLSA-N 0 2 500.724 6.064 1 30 KKEFLN C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@H](O)CO)C(=O)C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O ZINC000101803891 562812176 /nfs/dbraw/zinc/81/21/76/562812176.db2.gz PTFXIKSSFZFPSE-CPESWEKQSA-N 0 2 587.798 6.004 1 30 KKEFLN C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C(=O)C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O ZINC000101803899 562812203 /nfs/dbraw/zinc/81/22/03/562812203.db2.gz PTFXIKSSFZFPSE-RKJPZGCHSA-N 0 2 587.798 6.004 1 30 KKEFLN N#Cc1c(=O)[nH]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccccc4)[nH]3)cc2)nc1-c1ccccc1 ZINC000101954123 562812371 /nfs/dbraw/zinc/81/23/71/562812371.db2.gz CERMDIGUTISQAO-HSZRJFAPSA-N 0 2 560.664 5.359 1 30 KKEFLN N#Cc1c(=O)[nH]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccccc4)[nH]3)cc2)nc1-c1ccccc1 ZINC000101954128 562812390 /nfs/dbraw/zinc/81/23/90/562812390.db2.gz CERMDIGUTISQAO-QHCPKHFHSA-N 0 2 560.664 5.359 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000103267989 562822611 /nfs/dbraw/zinc/82/26/11/562822611.db2.gz WBBLTYZSPRMLOP-QHHXVQFASA-N 0 2 602.812 9.059 1 30 KKEFLN C=CCN1Cc2c(NS(=O)(=O)c3ccccc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@H]1c1ccc(OC)cc1 ZINC000103297850 562824639 /nfs/dbraw/zinc/82/46/39/562824639.db2.gz LJUYIIHAHQCLOB-AREMUKBSSA-N 0 2 605.494 6.823 1 30 KKEFLN C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@H](O)CO)C(=O)C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O ZINC000169297080 562852492 /nfs/dbraw/zinc/85/24/92/562852492.db2.gz PTFXIKSSFZFPSE-TZFWCWEWSA-N 0 2 587.798 6.004 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3cccc(O)c3)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000169308862 562854204 /nfs/dbraw/zinc/85/42/04/562854204.db2.gz RGMBIPZRCRBSEK-HHIUPYQKSA-N 0 2 586.813 9.353 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccccc3Cl)c2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342486 562861002 /nfs/dbraw/zinc/86/10/02/562861002.db2.gz OFVKWRCDWGCMMZ-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccccc3Cl)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342486 562861003 /nfs/dbraw/zinc/86/10/03/562861003.db2.gz OFVKWRCDWGCMMZ-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342491 562861060 /nfs/dbraw/zinc/86/10/60/562861060.db2.gz PYSZHWWEKGUFSS-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342491 562861061 /nfs/dbraw/zinc/86/10/61/562861061.db2.gz PYSZHWWEKGUFSS-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653691245 562906736 /nfs/dbraw/zinc/90/67/36/562906736.db2.gz ORASTLVRCFLNPL-UNVMMQEESA-N 0 2 676.803 8.452 1 30 KKEFLN COc1c(Br)cc(CC(=O)C(=NO)NCCC[NH2+]CCCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/[O-])cc1Br ZINC000653723588 562908933 /nfs/dbraw/zinc/90/89/33/562908933.db2.gz GVGASSLQAPYDHC-FADJLKOXSA-N 0 2 843.206 5.192 1 30 KKEFLN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Oc2cc(C=NN=c3[nH]c4ccccc4s3)cc(OC)c2O)c1O ZINC000653900956 562917525 /nfs/dbraw/zinc/91/75/25/562917525.db2.gz UZVKFWAUNNSXGH-IHXWQEJPSA-N 0 2 612.693 7.019 1 30 KKEFLN CCCC1([C@@H]2C[C@H]3C([O-])=CC(=O)CCc4cc(OC)c(O)cc4[C@@H](c4ccccc4)C#C[C@@H]3C[C@@H](Cc3cc[nH+]c(N)c3)C2)CCCC1 ZINC000085631494 565164604 /nfs/dbraw/zinc/16/46/04/565164604.db2.gz TVNQDYBAKFGSDH-KOPMWOEBSA-N 0 2 646.872 8.240 1 30 biogenic,in-vitro KKEFLN CCCC1([C@@H]2C[C@H]3C(=O)C=C([O-])CCc4cc(OC)c(O)cc4[C@@H](c4ccccc4)C#C[C@@H]3C[C@@H](Cc3cc[nH+]c(N)c3)C2)CCCC1 ZINC000085631494 565164607 /nfs/dbraw/zinc/16/46/07/565164607.db2.gz TVNQDYBAKFGSDH-KOPMWOEBSA-N 0 2 646.872 8.240 1 30 biogenic,in-vitro KKEFLN CCn1c2ccccc2c2cc(/N=C3\SC(CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21 ZINC000008687871 561707662 /nfs/dbraw/zinc/70/76/62/561707662.db2.gz RIHRMIMDCUBCTG-WPLMXXOSSA-N 0 2 530.650 5.430 1 30 KKEFLN CCn1c2ccccc2c2cc(/N=C3\S[C@@H](CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21 ZINC000008687871 561707665 /nfs/dbraw/zinc/70/76/65/561707665.db2.gz RIHRMIMDCUBCTG-WPLMXXOSSA-N 0 2 530.650 5.430 1 30 KKEFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc(C#N)c2)cc1-c1ccccc1)C(=O)[O-] ZINC000027518112 561861986 /nfs/dbraw/zinc/86/19/86/561861986.db2.gz HWSPLKBMIIGZSR-NDEPHWFRSA-N 0 2 539.661 5.018 1 30 KKEFLN CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)Nc2ccccc2)cc1 ZINC000027885674 561889470 /nfs/dbraw/zinc/88/94/70/561889470.db2.gz RSQKLNPEVRMWQM-UHFFFAOYSA-N 0 2 608.764 7.293 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000027992103 561893211 /nfs/dbraw/zinc/89/32/11/561893211.db2.gz ICRXSNRCLLYTDN-GDLZYMKVSA-N 0 2 585.748 5.794 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000027992103 561893212 /nfs/dbraw/zinc/89/32/12/561893212.db2.gz ICRXSNRCLLYTDN-GDLZYMKVSA-N 0 2 585.748 5.794 1 30 KKEFLN CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O ZINC000028638933 561942396 /nfs/dbraw/zinc/94/23/96/561942396.db2.gz QKKRBNPMUBNTPA-ZZEFGTIFSA-N 0 2 602.812 9.059 1 30 KKEFLN O=C(/C=C/c1ccc(O)c(Br)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(Br)c2)c1 ZINC000029051401 561994401 /nfs/dbraw/zinc/99/44/01/561994401.db2.gz OWFIGKJKWAPSAZ-KBXRYBNXSA-N 0 2 528.196 6.415 1 30 KKEFLN O=C(/C=C/c1ccc(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1 ZINC000029052494 561994603 /nfs/dbraw/zinc/99/46/03/561994603.db2.gz CJBWVEUCVWPBRZ-GRSRPBPQSA-N 0 2 502.984 5.681 1 30 KKEFLN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464768 562023830 /nfs/dbraw/zinc/02/38/30/562023830.db2.gz XRDADZJPQLAHCT-WJOKGBTCSA-N 0 2 717.889 7.636 1 30 KKEFLN Cc1cc(N(C)C(=O)c2cc(I)cc(I)c2O)c(Cl)cc1[C@@H](C#N)c1ccc(Cl)cc1 ZINC000029560733 562033053 /nfs/dbraw/zinc/03/30/53/562033053.db2.gz LUYVDSSEWQYDIB-SFHVURJKSA-N 0 2 677.107 7.149 1 30 KKEFLN Cc1cc(NC(=O)c2cc(I)c(O)c(I)c2)c(Cl)cc1[C@H](C#N)c1ccc(Cl)cc1 ZINC000029560815 562033065 /nfs/dbraw/zinc/03/30/65/562033065.db2.gz BUNHHSWWBFRUQB-MRXNPFEDSA-N 0 2 663.080 7.124 1 30 KKEFLN C[C@]12CCC/C(=C\C=C3C[C@@H](O)C[C@H](O)C3)[C@@H]1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1 ZINC000040404796 562074805 /nfs/dbraw/zinc/07/48/05/562074805.db2.gz ZJGFBWFAKKQZRQ-OKBOPATNSA-N 0 2 518.538 5.911 1 30 KKEFLN CCCCCCCCCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccccc1 ZINC000043335206 562647865 /nfs/dbraw/zinc/64/78/65/562647865.db2.gz SPJVCIYOGFFIET-QZQOTICOSA-N 0 2 517.160 8.559 1 30 KKEFLN CC(C)Cc1cc(-c2ccc(Cn3cc[nH+]c3)cc2)c(S(=O)(=O)[N-]C(=O)OCCCC(F)(F)F)s1 ZINC000043543906 562649535 /nfs/dbraw/zinc/64/95/35/562649535.db2.gz XHNUQRWWXICBMG-UHFFFAOYSA-N 0 2 529.606 5.820 1 30 KKEFLN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5-c5ccc(Cl)cc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044352637 562655238 /nfs/dbraw/zinc/65/52/38/562655238.db2.gz OHADEOMPZZPPOB-GQJBLLAISA-N 0 2 614.274 9.228 1 30 KKEFLN CCCCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049709182 562671247 /nfs/dbraw/zinc/67/12/47/562671247.db2.gz XUVBDBWTYVPRGD-UHFFFAOYSA-N 0 2 569.762 7.304 1 30 KKEFLN CCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049709546 562671369 /nfs/dbraw/zinc/67/13/69/562671369.db2.gz PNXRBVAMXGWNOO-UHFFFAOYSA-N 0 2 513.654 5.743 1 30 KKEFLN CCCCCCCCCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049722722 562672452 /nfs/dbraw/zinc/67/24/52/562672452.db2.gz LJKJTGAYIPWQCU-UHFFFAOYSA-N 0 2 501.599 5.183 1 30 KKEFLN Cc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049746974 562674681 /nfs/dbraw/zinc/67/46/81/562674681.db2.gz YJZMVOMLUFBCLI-RUZDIDTESA-N 0 2 588.718 5.976 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@H](O)C(=O)C=C[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049777777 562680540 /nfs/dbraw/zinc/68/05/40/562680540.db2.gz NNBNXABSIDFNHX-PQTLDUSHSA-N 0 2 574.714 5.684 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049778081 562680876 /nfs/dbraw/zinc/68/08/76/562680876.db2.gz XRTOJGYRPZUDFW-LKXYNGSNSA-N 0 2 602.724 5.866 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049778081 562680877 /nfs/dbraw/zinc/68/08/77/562680877.db2.gz XRTOJGYRPZUDFW-LKXYNGSNSA-N 0 2 602.724 5.866 1 30 KKEFLN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000049841636 562688507 /nfs/dbraw/zinc/68/85/07/562688507.db2.gz URQWPAIEAAFAPW-QXUSSCGESA-N 0 2 739.914 5.906 1 30 KKEFLN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000049841636 562688508 /nfs/dbraw/zinc/68/85/08/562688508.db2.gz URQWPAIEAAFAPW-QXUSSCGESA-N 0 2 739.914 5.906 1 30 KKEFLN C=CCCCCCC[C@H](OC(=O)N(CCCCC=C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)c1ccccc1 ZINC000058583668 562700155 /nfs/dbraw/zinc/70/01/55/562700155.db2.gz BDGQCSMKPSGIHW-OZBJQVERSA-N 0 2 662.868 7.509 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1cc(Cl)ccc1O ZINC000064532122 562707424 /nfs/dbraw/zinc/70/74/24/562707424.db2.gz KXXJNFUSUHNKDN-UFFVCSGVSA-N 0 2 520.788 6.579 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000064532314 562707432 /nfs/dbraw/zinc/70/74/32/562707432.db2.gz OVEPAUFUNROOHC-CIAFOILYSA-N 0 2 515.341 6.128 1 30 KKEFLN CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5cccc(C(=O)[O-])[nH+]5)CC4)cc3)oc21 ZINC000066097405 562710805 /nfs/dbraw/zinc/71/08/05/562710805.db2.gz MXNBMJCAHKUOTJ-UHFFFAOYSA-N 0 2 523.593 5.229 1 30 KKEFLN CCCCOc1ccc(C=CC(=O)COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)cc1 ZINC000072118528 562723575 /nfs/dbraw/zinc/72/35/75/562723575.db2.gz FQWDIINKYBKTEF-RUDMXATFSA-N 0 2 502.519 5.417 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccccc3)c2C1=O ZINC000072147746 562729906 /nfs/dbraw/zinc/72/99/06/562729906.db2.gz UHLVJEYCYRBSHE-UHFFFAOYSA-N 0 2 642.704 6.951 1 30 KKEFLN COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072180136 562732445 /nfs/dbraw/zinc/73/24/45/562732445.db2.gz SLTBANYHHPDIPO-ZRFNAWPJSA-N 0 2 686.165 6.309 1 30 KKEFLN C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2)[C@@H](OC(=O)NCc2ccccc2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000095548610 562759323 /nfs/dbraw/zinc/75/93/23/562759323.db2.gz JVJVEBDTPCOWOI-GVBYMILNSA-N 0 2 777.897 5.200 3 30 KKEFLN Cn1cncc1C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3[C@H]2c2c[nH]c3ccccc32)cc1 ZINC000095570697 562768434 /nfs/dbraw/zinc/76/84/34/562768434.db2.gz PDEJBMUXYHBVBV-XIFFEERXSA-N 0 2 526.640 7.610 3 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(Cl)c1 ZINC000095581649 562772276 /nfs/dbraw/zinc/77/22/76/562772276.db2.gz HSRMNLSZPHMKDX-UHFFFAOYSA-N 0 2 504.380 5.372 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(F)c1 ZINC000095582047 562772413 /nfs/dbraw/zinc/77/24/13/562772413.db2.gz NWXVVPWSHSYXAC-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)nn2CCCF)cc1F ZINC000095582571 562772603 /nfs/dbraw/zinc/77/26/03/562772603.db2.gz SDWQWJHMZVEATC-UHFFFAOYSA-N 0 2 569.537 5.989 1 30 KKEFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095584166 562773141 /nfs/dbraw/zinc/77/31/41/562773141.db2.gz AJTDSGHPVNNWEQ-UHFFFAOYSA-N 0 2 505.503 5.027 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccnn1-c1ccccc1 ZINC000095585018 562773429 /nfs/dbraw/zinc/77/34/29/562773429.db2.gz WXFJGJGXCAYJIQ-UHFFFAOYSA-N 0 2 534.022 6.114 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C(F)(F)F ZINC000095585019 562773443 /nfs/dbraw/zinc/77/34/43/562773443.db2.gz XJRCWFQFTIGNHH-UHFFFAOYSA-N 0 2 525.921 5.601 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c1 ZINC000095585184 562773526 /nfs/dbraw/zinc/77/35/26/562773526.db2.gz HEKXNZSAZOAOSL-UHFFFAOYSA-N 0 2 537.520 5.649 1 30 KKEFLN CC(C)n1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cn1 ZINC000095585435 562773598 /nfs/dbraw/zinc/77/35/98/562773598.db2.gz PZVKFIKLOWBYGE-UHFFFAOYSA-N 0 2 500.993 5.101 1 30 KKEFLN C=C1C(=O)O[C@@H]2C[C@@H]3[C@@]4(C[C@]4(CCC(=O)OC)[C@H]12)CC[C@]1(C)[C@@H]([C@H](C)CC(=O)CC(C)(C)O)CC[C@@]31C ZINC000095586679 562774047 /nfs/dbraw/zinc/77/40/47/562774047.db2.gz IAPFVMVXUKIQBQ-QQUVVESZSA-N 0 2 514.703 5.407 1 30 KKEFLN N#Cc1c(=O)[nH]c(-c2cc(Cl)cc(I)c2O)cc1-c1cccc(OCc2ccccc2)c1 ZINC000096934621 562803893 /nfs/dbraw/zinc/80/38/93/562803893.db2.gz PWTNGYLSGVBLJM-UHFFFAOYSA-N 0 2 554.771 6.123 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040803 562806350 /nfs/dbraw/zinc/80/63/50/562806350.db2.gz DWQUUYMMSPPQFN-DITALETJSA-N 0 2 587.742 6.814 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040800 562806354 /nfs/dbraw/zinc/80/63/54/562806354.db2.gz DWQUUYMMSPPQFN-LXANVCGNSA-N 0 2 587.742 6.814 1 30 KKEFLN N#Cc1ccccc1S(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000100764401 562807804 /nfs/dbraw/zinc/80/78/04/562807804.db2.gz RNFKSXVTGNVQBR-RUZDIDTESA-N 0 2 504.608 5.219 1 30 KKEFLN N#Cc1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178178 562809671 /nfs/dbraw/zinc/80/96/71/562809671.db2.gz RNQTYSLFZPWCAS-VWLOTQADSA-N 0 2 504.608 5.219 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)O[C@H](CO)C1=O ZINC000101515067 562811197 /nfs/dbraw/zinc/81/11/97/562811197.db2.gz WURFZCKCJCNQJQ-UUALVTFQSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O ZINC000101515067 562811198 /nfs/dbraw/zinc/81/11/98/562811198.db2.gz WURFZCKCJCNQJQ-UUALVTFQSA-N 0 2 500.724 6.064 1 30 KKEFLN C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CCC(C)(C)O)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000102069273 562812625 /nfs/dbraw/zinc/81/26/25/562812625.db2.gz BWJVAZLOCUCVOO-DDFNXOHMSA-N 0 2 620.827 8.109 1 30 KKEFLN CC1=NN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)n2)C(=O)C1=NNc1ccc(F)cc1 ZINC000103295393 562824441 /nfs/dbraw/zinc/82/44/41/562824441.db2.gz SQSOZNCEQHKENC-BGABXYSRSA-N 0 2 500.921 5.158 1 30 KKEFLN C=CCN1Cc2c(NS(=O)(=O)c3ccccc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@@H]1c1ccc(OC)cc1 ZINC000103297852 562824651 /nfs/dbraw/zinc/82/46/51/562824651.db2.gz LJUYIIHAHQCLOB-SANMLTNESA-N 0 2 605.494 6.823 1 30 KKEFLN COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)[C@H](NC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)C(C)C)cc1 ZINC000150535190 562843914 /nfs/dbraw/zinc/84/39/14/562843914.db2.gz CGOZHBKRSPYZJH-YTTGMZPUSA-N 0 2 641.725 5.209 1 30 KKEFLN COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)C(NC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)C(C)C)cc1 ZINC000150535190 562843915 /nfs/dbraw/zinc/84/39/15/562843915.db2.gz CGOZHBKRSPYZJH-YTTGMZPUSA-N 0 2 641.725 5.209 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000150602241 562847310 /nfs/dbraw/zinc/84/73/10/562847310.db2.gz OGBLTDAGYQWRIK-XKLZQMNUSA-N 0 2 670.931 10.785 1 30 KKEFLN C=C(C)[C@H](O)CC/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)C1(C)C ZINC000169308861 562854197 /nfs/dbraw/zinc/85/41/97/562854197.db2.gz HEPDCZOQPNLQKC-QWWDICCZSA-N 0 2 618.811 8.030 1 30 KKEFLN CC(C)[C@@H](c1c(O)c(C(=O)c2ccccc2)c(O)c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473133106 562900329 /nfs/dbraw/zinc/90/03/29/562900329.db2.gz XJXBMDXUNSJLIA-CLJLJLNGSA-N 0 2 618.767 7.916 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706007 562907689 /nfs/dbraw/zinc/90/76/89/562907689.db2.gz KYFAILDZZVRCNT-JOMNFKBKSA-N 0 2 578.614 5.808 1 30 KKEFLN CSCC[C@H](NC(=O)c1sc(NCc2c[nH+]cn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1)C(=O)[O-] ZINC000653794425 562912901 /nfs/dbraw/zinc/91/29/01/562912901.db2.gz OMNAXBDNSNFYCJ-DEOSSOPVSA-N 0 2 605.145 5.605 1 30 KKEFLN CCC[C@H](CO)[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3CCC(C)C)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631417 565164414 /nfs/dbraw/zinc/16/44/14/565164414.db2.gz NYWXWHZGXHUYDK-GNWGYATBSA-N 0 2 692.941 7.876 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3CCC(C)C)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631417 565164419 /nfs/dbraw/zinc/16/44/19/565164419.db2.gz NYWXWHZGXHUYDK-GNWGYATBSA-N 0 2 692.941 7.876 1 30 biogenic,in-vitro KKEFLN C=C(C)CC[C@H](C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000004772186 574410874 /nfs/dbraw/zinc/41/08/74/574410874.db2.gz ZLMZRAYSIVLUPA-UTFALEKPSA-N 0 2 602.812 8.915 1 30 endogenous,in-man KKEFLN COc1ccc(C(=O)/C=C/c2ccc(Oc3cc(C(=O)/C=C/c4ccc(O)cc4)c(O)cc3OC)cc2)c(O)c1 ZINC000006041759 561702435 /nfs/dbraw/zinc/70/24/35/561702435.db2.gz KGGDBGGPDRWGEC-BGPOSVGRSA-N 0 2 538.552 6.405 1 30 KKEFLN CCC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761699 561727923 /nfs/dbraw/zinc/72/79/23/561727923.db2.gz RKKXLJSFTPRDSM-QHCPKHFHSA-N 0 2 506.624 5.609 1 30 KKEFLN Cc1cccc(OCCCOc2ccc(-c3ccccc3CNC(O)=NS(=O)(=O)c3cccs3)cc2)c1 ZINC000026574667 561798802 /nfs/dbraw/zinc/79/88/02/561798802.db2.gz AXSQIUFBWNPAML-UHFFFAOYSA-N 0 2 536.675 5.964 1 30 KKEFLN CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NC(C)C)cc1 ZINC000026720454 561815065 /nfs/dbraw/zinc/81/50/65/561815065.db2.gz HEHVZBBAYSZOSP-UHFFFAOYSA-N 0 2 615.678 5.711 1 30 KKEFLN COC(=O)C(C)(C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](CC4=C([C@H](C)C[C@H](OC(C)=O)[C@H]5OC5(C)C)CC[C@@]42C)OC(=O)C[C@]31C ZINC000026828299 561822334 /nfs/dbraw/zinc/82/23/34/561822334.db2.gz OZHUDGIWAKILEA-UFWCOWHZSA-N 0 2 558.756 6.176 1 30 KKEFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccccc2C#N)cc1-c1ccccc1)C(=O)[O-] ZINC000027441042 561860756 /nfs/dbraw/zinc/86/07/56/561860756.db2.gz SUVWDPGYEKEVGF-NDEPHWFRSA-N 0 2 539.661 5.018 1 30 KKEFLN CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000028821585 561966412 /nfs/dbraw/zinc/96/64/12/561966412.db2.gz ARNVETFRRGWWOB-UHFFFAOYSA-N 0 2 679.523 7.630 1 30 KKEFLN Cc1oc(-c2ccccc2)nc1CC/C(=N\OCc1ccccc1)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029548606 562030469 /nfs/dbraw/zinc/03/04/69/562030469.db2.gz WCIWWNKYKZASLO-CFJHNJAXSA-N 0 2 525.630 6.098 1 30 KKEFLN C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1cc(OC)c(OC)c(OC)c1 ZINC000031910584 562036705 /nfs/dbraw/zinc/03/67/05/562036705.db2.gz VPYAHWFMTPEBGT-UHFFFAOYSA-N 0 2 507.512 5.981 1 30 KKEFLN COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5C#N)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802375 562041900 /nfs/dbraw/zinc/04/19/00/562041900.db2.gz RBKFSOLEBKDLKQ-UHFFFAOYSA-N 0 2 538.516 5.033 1 30 KKEFLN CCCCCCCCCCCCCCO[C@H](COCCCCc1ccccc1)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000036175982 562049166 /nfs/dbraw/zinc/04/91/66/562049166.db2.gz ABMZPRJSVFWQHA-MGBGTMOVSA-N 0 2 580.810 8.535 1 30 KKEFLN CCCCCCCCCCCCC[S@@](=O)c1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349974 562058031 /nfs/dbraw/zinc/05/80/31/562058031.db2.gz LLAOUPGRBAILMD-BHVANESWSA-N 0 2 517.784 8.114 1 30 KKEFLN C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)N1N=C(C)C[C@@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000040391303 562073555 /nfs/dbraw/zinc/07/35/55/562073555.db2.gz HQBYGHJLPPFGLO-PBDNOEIWSA-N 0 2 513.491 6.737 1 30 KKEFLN CC(C)=CC[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)C1(C)C ZINC000040899419 562083424 /nfs/dbraw/zinc/08/34/24/562083424.db2.gz ZWAKZDYMQXZEGP-UMJMCJBLSA-N 0 2 534.693 7.332 1 30 KKEFLN CCCC[C@H]1CCC[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@@H]2C1 ZINC000085631556 560067933 /nfs/dbraw/zinc/06/79/33/560067933.db2.gz GRZOEQOAZYLWMT-XHXUFUKNSA-N 0 2 502.651 5.594 1 30 biogenic,in-vitro KKEFLN CCCC[C@H]1CCC[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)[C@@H]2C1 ZINC000085631556 560067934 /nfs/dbraw/zinc/06/79/34/560067934.db2.gz GRZOEQOAZYLWMT-XHXUFUKNSA-N 0 2 502.651 5.594 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2ccc(N)[nH+]c2)C1 ZINC000085631528 560067944 /nfs/dbraw/zinc/06/79/44/560067944.db2.gz QEQPOSMMTTYPPJ-LMHORSJPSA-N 0 2 592.780 7.069 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2ccc(N)[nH+]c2)C1 ZINC000085631528 560067946 /nfs/dbraw/zinc/06/79/46/560067946.db2.gz QEQPOSMMTTYPPJ-LMHORSJPSA-N 0 2 592.780 7.069 1 30 biogenic,in-vitro KKEFLN Cc1cccc(-n2nc(C(C)(C)C)cc2/C(=N/O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1 ZINC000044307648 562654010 /nfs/dbraw/zinc/65/40/10/562654010.db2.gz AEYOFSDOUDWPBA-GXVXDJONSA-N 0 2 555.679 5.159 1 30 KKEFLN Cc1cccc(-n2nc(C(C)(C)C)cc2/C(=N/[O-])C(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)c1 ZINC000044307648 562654011 /nfs/dbraw/zinc/65/40/11/562654011.db2.gz AEYOFSDOUDWPBA-GXVXDJONSA-N 0 2 555.679 5.159 1 30 KKEFLN Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cccc2C=CC(=O)NS(=O)(=O)c1cccs1 ZINC000045320074 562661010 /nfs/dbraw/zinc/66/10/10/562661010.db2.gz QTSUDBCVGBVKFW-CSKARUKUSA-N 0 2 505.448 6.725 1 30 KKEFLN CCCCCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049708728 562671036 /nfs/dbraw/zinc/67/10/36/562671036.db2.gz FOIFDXILUARGHA-UHFFFAOYSA-N 0 2 571.690 5.286 1 30 KKEFLN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccncc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780697 562682065 /nfs/dbraw/zinc/68/20/65/562682065.db2.gz WOOZAKIVTNHHQU-GAAZCISXSA-N 0 2 564.501 7.186 1 30 KKEFLN 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]([NH2+]CCc6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058583628 562700156 /nfs/dbraw/zinc/70/01/56/562700156.db2.gz ZFPAEAGOILUCEX-HRBILXKUSA-N 0 2 591.877 8.341 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)cc1 ZINC000064490675 562705924 /nfs/dbraw/zinc/70/59/24/562705924.db2.gz ONXPMBJBGRTHSN-YXVBXJSNSA-N 0 2 558.715 8.481 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000064490675 562705925 /nfs/dbraw/zinc/70/59/25/562705925.db2.gz ONXPMBJBGRTHSN-YXVBXJSNSA-N 0 2 558.715 8.481 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC3CCCC3)C2=O)C(=O)c2cc(O)c(O)c(CC3CCCC3)c2C1=O ZINC000064527500 562706942 /nfs/dbraw/zinc/70/69/42/562706942.db2.gz HOTDRIDPCXQAET-UHFFFAOYSA-N 0 2 570.638 6.066 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc(O)c(O)c(CCC3CCCCC3)c2C1=O ZINC000064527664 562707109 /nfs/dbraw/zinc/70/71/09/562707109.db2.gz CNRDVELNWXCONS-UHFFFAOYSA-N 0 2 626.746 7.626 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)Sc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 ZINC000064532206 562707459 /nfs/dbraw/zinc/70/74/59/562707459.db2.gz SIXUVCOLIWUHRM-RIYZIHGNSA-N 0 2 546.267 6.775 1 30 KKEFLN COc1ccc(C/C(=N\O)C(=O)NCCc2cc(Br)c(OCCCNC(=O)CCCCCCCCCCCC(C)C)c(Br)c2)cc1Br ZINC000085813557 562753420 /nfs/dbraw/zinc/75/34/20/562753420.db2.gz KDEFUZWYYGONOY-ULIXHMOOSA-N 0 2 846.540 9.547 1 30 KKEFLN O=C([O-])Cc1ccc([C@@H](c2ccc(F)cc2)[NH+]2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095560461 562763070 /nfs/dbraw/zinc/76/30/70/562763070.db2.gz UIZISIKYYZHFEB-AREMUKBSSA-N 0 2 539.491 7.502 1 30 KKEFLN O=C(NCCCCCCCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/O ZINC000095573337 562769666 /nfs/dbraw/zinc/76/96/66/562769666.db2.gz LPJKPRFOJPYEIG-RIGUPBQNSA-N 0 2 702.448 6.193 1 30 KKEFLN COc1cccc(-c2cc(Oc3ccc(S(=O)(=O)Nc4ncc(F)s4)cc3C#N)ccc2Cl)c1 ZINC000095581161 562772094 /nfs/dbraw/zinc/77/20/94/562772094.db2.gz KERXUBXOMSEYNX-UHFFFAOYSA-N 0 2 515.975 6.076 1 30 KKEFLN CC(C)c1cc(-n2ccc(C(F)(F)F)n2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095582029 562772364 /nfs/dbraw/zinc/77/23/64/562772364.db2.gz WRIXPSCEBUJVAR-UHFFFAOYSA-N 0 2 533.557 5.936 1 30 KKEFLN CC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N ZINC000095585040 562773410 /nfs/dbraw/zinc/77/34/10/562773410.db2.gz SCJXYMJTJWWUNG-UHFFFAOYSA-N 0 2 534.450 6.224 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Br)s2)ccc1Oc1c(Br)cc(Br)cc1-c1ccccc1 ZINC000095585160 562773492 /nfs/dbraw/zinc/77/34/92/562773492.db2.gz HSCQHERRCSGHRA-UHFFFAOYSA-N 0 2 670.202 7.562 1 30 KKEFLN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C=C(I)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095586587 562774021 /nfs/dbraw/zinc/77/40/21/562774021.db2.gz ADOLFGOEWGDVCT-UNNRZNSMSA-N 0 2 590.586 7.989 1 30 KKEFLN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000096284103 562795077 /nfs/dbraw/zinc/79/50/77/562795077.db2.gz DTWRWAXRRYWFLI-IHCAOMGNSA-N 0 2 629.706 5.051 1 30 KKEFLN COc1cc(/C=C/C(CC(/C=C/c2ccc(O)c(OC)c2)=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O ZINC000096922546 562801857 /nfs/dbraw/zinc/80/18/57/562801857.db2.gz CBUZIKYTSCIZOG-CRGBSIPUSA-N 0 2 830.945 8.169 1 30 KKEFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100032318 562806218 /nfs/dbraw/zinc/80/62/18/562806218.db2.gz BFXPFMUSELULAM-QCDSWUKFSA-N 0 2 561.660 5.720 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040606 562806282 /nfs/dbraw/zinc/80/62/82/562806282.db2.gz DNBXWLQLYIKUPU-PPTMTGTBSA-N 0 2 577.747 6.525 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100040638 562806336 /nfs/dbraw/zinc/80/63/36/562806336.db2.gz NZPXPXAGXYTROM-RNAHPLFWSA-N 0 2 602.675 7.326 1 30 KKEFLN N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)cc1 ZINC000100830351 562808133 /nfs/dbraw/zinc/80/81/33/562808133.db2.gz LRXJDFZFCDVFAB-LJAQVGFWSA-N 0 2 544.673 6.244 1 30 KKEFLN N#C[C@@]1(c2ccc(Cc3c(O)n(-c4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c3=O)cc2)C=CC=CC1 ZINC000101027898 562808768 /nfs/dbraw/zinc/80/87/68/562808768.db2.gz JTXHNRAPIGDNQA-GDLZYMKVSA-N 0 2 514.412 6.425 1 30 KKEFLN C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c(cc(OCC=C(C)C)c(O)c4CC=C(C)C)c3oc21 ZINC000103203507 562816268 /nfs/dbraw/zinc/81/62/68/562816268.db2.gz RUXUURXSLFVNJD-UHFFFAOYSA-N 0 2 504.579 7.127 1 30 KKEFLN CC[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@@](CC)(c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574553 562845260 /nfs/dbraw/zinc/84/52/60/562845260.db2.gz KGALAHFZYSZLDQ-OUXKMDJLSA-N 0 2 748.883 7.943 1 30 KKEFLN CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)C[C@]1(C)[C@]2(O)C(=C(O)c1ccccc1)C3=O ZINC000169674470 562864982 /nfs/dbraw/zinc/86/49/82/562864982.db2.gz SEJBFXIKYPRBLV-BIXGDQOPSA-N 0 2 502.695 7.310 1 30 KKEFLN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000299837573 562887519 /nfs/dbraw/zinc/88/75/19/562887519.db2.gz RNNONJZCEWUIHC-KRWDZBQOSA-N 0 2 506.436 6.130 1 30 KKEFLN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000299837574 562887516 /nfs/dbraw/zinc/88/75/16/562887516.db2.gz RNNONJZCEWUIHC-QGZVFWFLSA-N 0 2 506.436 6.130 1 30 KKEFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843352 562888968 /nfs/dbraw/zinc/88/89/68/562888968.db2.gz KNLGAXJSICDYPJ-IIQLAWHWSA-N 0 2 791.939 5.868 1 30 KKEFLN CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@@]21C ZINC000299853853 562891224 /nfs/dbraw/zinc/89/12/24/562891224.db2.gz RAYDHJNMFBHXHA-DSXQNOODSA-N 0 2 594.677 6.768 1 30 KKEFLN COc1ccc(NN=C(C)c2cc3c(C)cc(=O)oc3c(C(C)=NNc3ccc(OC)cc3)c2O)cc1 ZINC000653808298 562913743 /nfs/dbraw/zinc/91/37/43/562913743.db2.gz BESMRFSNWDGOCK-YAGSLNJISA-N 0 2 500.555 5.496 1 30 KKEFLN C=C(C)[C@@H]1Cc2c(O)c3c(=O)cc4c(c-3oc2-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3)C=CC(C)(C)O4 ZINC000013373264 574410888 /nfs/dbraw/zinc/41/08/88/574410888.db2.gz JVLAUHJNDLMVDW-INIZCTEOSA-N 0 2 500.547 6.161 1 30 endogenous,in-man KKEFLN C=C(C)[C@H]1Cc2c(O)c3c(=O)cc4c(c-3oc2-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3)C=CC(C)(C)O4 ZINC000013373265 574410891 /nfs/dbraw/zinc/41/08/91/574410891.db2.gz JVLAUHJNDLMVDW-MRXNPFEDSA-N 0 2 500.547 6.161 1 30 endogenous,in-man KKEFLN COc1cc(S(=O)(=O)Nc2nc(-c3ccc(/N=C/c4ccccc4O)cc3)cs2)ccc1Cl ZINC000005579566 561696919 /nfs/dbraw/zinc/69/69/19/561696919.db2.gz PFTWHVVQCBYRMO-DHRITJCHSA-N 0 2 500.001 5.729 1 30 KKEFLN CC(C)C[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761705 561728020 /nfs/dbraw/zinc/72/80/20/561728020.db2.gz BMLVFCSZGJVQSQ-VWLOTQADSA-N 0 2 520.651 5.855 1 30 KKEFLN C[C@@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)n(Cc2ccc(Cl)cc2)c(CC(C)(C)CC(=O)N(C)O)c3S1 ZINC000026668568 561811810 /nfs/dbraw/zinc/81/18/10/561811810.db2.gz NOAXZQNIKFBNGQ-XMMPIXPASA-N 0 2 640.249 8.827 1 30 KKEFLN COC(=O)C(C)(C)[C@H]1CC[C@@]2(C)[C@H]3[C@H](CC4=C([C@H](C)C[C@H](OC(C)=O)[C@H]5OC5(C)C)CC[C@@]42C)OC(=O)C[C@@]13C ZINC000026828308 561822384 /nfs/dbraw/zinc/82/23/84/561822384.db2.gz OZHUDGIWAKILEA-QATHUUBLSA-N 0 2 558.756 6.176 1 30 KKEFLN CCCC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1 ZINC000028821589 561966376 /nfs/dbraw/zinc/96/63/76/561966376.db2.gz WGLORHLIIYUIIF-UHFFFAOYSA-N 0 2 649.497 7.021 1 30 KKEFLN COCC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1 ZINC000028821588 561966446 /nfs/dbraw/zinc/96/64/46/561966446.db2.gz XXQDQNLYFCJEPH-UHFFFAOYSA-N 0 2 651.469 5.867 1 30 KKEFLN Cc1cc(NC(=O)c2cc(I)cc(I)c2O)c(Cl)cc1[C@@H](C#N)c1ccc(Cl)cc1 ZINC000029562100 562033471 /nfs/dbraw/zinc/03/34/71/562033471.db2.gz UTIXHIKEXQMUOJ-KRWDZBQOSA-N 0 2 663.080 7.124 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155922 562068257 /nfs/dbraw/zinc/06/82/57/562068257.db2.gz MPLXJGWPBDXNOH-JGCGQSQUSA-N 0 2 628.813 6.787 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155922 562068258 /nfs/dbraw/zinc/06/82/58/562068258.db2.gz MPLXJGWPBDXNOH-JGCGQSQUSA-N 0 2 628.813 6.787 1 30 KKEFLN Cc1[nH]n(C2CCCCC2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422170 562075853 /nfs/dbraw/zinc/07/58/53/562075853.db2.gz GLWAVOGIWXMVAM-SANMLTNESA-N 0 2 501.549 5.480 1 30 KKEFLN CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)c2c(O)cc(=O)cc-2o1 ZINC000069482561 560078247 /nfs/dbraw/zinc/07/82/47/560078247.db2.gz QSFMDDWYUYAUEL-UHFFFAOYSA-N 0 2 556.872 11.519 1 30 biogenic,in-vitro KKEFLN CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043307840 562647614 /nfs/dbraw/zinc/64/76/14/562647614.db2.gz BMPCPBMSFXTVEE-UHFFFAOYSA-N 0 2 513.622 7.358 1 30 KKEFLN CCCCCCCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@@](=O)([O-])O ZINC000043397089 562648224 /nfs/dbraw/zinc/64/82/24/562648224.db2.gz DCLCDQMUGHFQPL-MHZLTWQESA-N 0 2 546.645 5.180 1 30 KKEFLN CCCCCCCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])O ZINC000043397089 562648225 /nfs/dbraw/zinc/64/82/25/562648225.db2.gz DCLCDQMUGHFQPL-MHZLTWQESA-N 0 2 546.645 5.180 1 30 KKEFLN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5-c5ccc(C)c(C)c5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044280803 562652939 /nfs/dbraw/zinc/65/29/39/562652939.db2.gz CELDYTWTKYUNIP-KOMYJUPYSA-N 0 2 607.883 9.191 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCCC=C)c(OC)c3)[C@@H](CO)O4)c(OCCC=C)c(O)c-2c(=O)c1 ZINC000049694910 562669964 /nfs/dbraw/zinc/66/99/64/562669964.db2.gz IXTZCPVNWWTXTH-FHPVIJFVSA-N 0 2 642.701 6.912 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCCC=C)c(OC)c3)[C@H](CO)O4)c(OCCC=C)c(O)c-2c(=O)c1 ZINC000049694909 562669987 /nfs/dbraw/zinc/66/99/87/562669987.db2.gz IXTZCPVNWWTXTH-SHUZPENHSA-N 0 2 642.701 6.912 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCCC=C)c(OC)c3)[C@@H](CO)O4)c(OCCC=C)c(O)c-2c(=O)c1 ZINC000049694911 562670021 /nfs/dbraw/zinc/67/00/21/562670021.db2.gz IXTZCPVNWWTXTH-LDNVYYCDSA-N 0 2 642.701 6.912 1 30 KKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C[NH+]2CCC(=O)CC2)cc1 ZINC000049808541 562686681 /nfs/dbraw/zinc/68/66/81/562686681.db2.gz ITYQDBWXEGHHGW-UHFFFAOYSA-N 0 2 506.690 5.198 1 30 KKEFLN CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CC(C)C)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000058492038 562698172 /nfs/dbraw/zinc/69/81/72/562698172.db2.gz DOJHCLMMZBGBQY-DPGDXNODSA-N 0 2 650.824 5.147 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)Sc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 ZINC000064552992 562708200 /nfs/dbraw/zinc/70/82/00/562708200.db2.gz PNLADHIJHHZGID-RIYZIHGNSA-N 0 2 546.267 6.775 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c4cc(F)cc(F)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066104179 562711681 /nfs/dbraw/zinc/71/16/81/562711681.db2.gz FXQPEZRIFBHRPA-UHFFFAOYSA-N 0 2 557.644 5.292 1 30 KKEFLN O=C(C=Cc1ccc(OCc2ccccc2)cc1)COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000072142502 562729529 /nfs/dbraw/zinc/72/95/29/562729529.db2.gz SLIDPMFYTBOHCS-IZZDOVSWSA-N 0 2 536.536 5.817 1 30 KKEFLN O=C(/C(=C\c1cc(Br)c(O)c(Br)c1)SCc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000072171972 562730583 /nfs/dbraw/zinc/73/05/83/562730583.db2.gz OYWSGTZACLSEFV-RGVLZGJSSA-N 0 2 662.035 8.599 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(I)cc1)c1ccc(I)cc1 ZINC000072174797 562731172 /nfs/dbraw/zinc/73/11/72/562731172.db2.gz GZIXTUJRRZOQBZ-UDWIEESQSA-N 0 2 661.211 5.207 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000084667848 562747514 /nfs/dbraw/zinc/74/75/14/562747514.db2.gz VSOWXEHVBCDXAY-HUFDJAIPSA-N 0 2 606.688 6.934 1 30 KKEFLN CC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(CC(C(=O)NCc1ccccc1)=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCc1ccccc1 ZINC000095549354 562759875 /nfs/dbraw/zinc/75/98/75/562759875.db2.gz XELMHOCIZLVHIW-TZCJUPNHSA-N 0 2 754.717 5.851 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnc1 ZINC000095581132 562772078 /nfs/dbraw/zinc/77/20/78/562772078.db2.gz YLBCERQUZWVWAM-UHFFFAOYSA-N 0 2 503.487 5.084 1 30 KKEFLN CC(C)Oc1ccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095581517 562772217 /nfs/dbraw/zinc/77/22/17/562772217.db2.gz RJSLNSSKRSDADW-UHFFFAOYSA-N 0 2 509.584 6.201 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(OC(F)(F)F)cc1 ZINC000095581726 562772264 /nfs/dbraw/zinc/77/22/64/562772264.db2.gz PIQMPEVBYPWOOD-UHFFFAOYSA-N 0 2 518.498 5.568 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1 ZINC000095582209 562772501 /nfs/dbraw/zinc/77/25/01/562772501.db2.gz PDXGKHBYWCATRG-UHFFFAOYSA-N 0 2 503.487 5.084 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1 ZINC000095584969 562773414 /nfs/dbraw/zinc/77/34/14/562773414.db2.gz XCMSTLCXHLZGTN-UHFFFAOYSA-N 0 2 541.920 5.550 1 30 KKEFLN CCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccc(C=CC(=O)OC)cc4OC)c4ccccn4)ccc3n2C)cc1 ZINC000095603830 562780730 /nfs/dbraw/zinc/78/07/30/562780730.db2.gz PFZXNKDMLLQKLQ-UDWIEESQSA-N 0 2 775.863 6.450 1 30 KKEFLN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)C1(C)C(C5)CCC2C(C)(/C=C\C(=O)NC(C)(C)c4ccccn4)C(O)CCC21C)C1=CC(C)(C)OC(C)(C)C1C3O ZINC000095613728 562786451 /nfs/dbraw/zinc/78/64/51/562786451.db2.gz PIBQSPZZIZYDCT-AKFMQZNDSA-N 0 2 758.016 8.599 1 30 KKEFLN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)C[C@@H](O)[C@H](O)[C@@H]1O)n1cc[nH+]c1 ZINC000096902914 562797736 /nfs/dbraw/zinc/79/77/36/562797736.db2.gz PARQDLIVDGVKPF-OZAHYKMTSA-N 0 2 620.765 5.052 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100014501 562806108 /nfs/dbraw/zinc/80/61/08/562806108.db2.gz NBPXCYKNOJWAMV-SUYBVONHSA-N 0 2 559.688 6.178 1 30 KKEFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100032332 562806249 /nfs/dbraw/zinc/80/62/49/562806249.db2.gz BFXPFMUSELULAM-FYBSXPHGSA-N 0 2 561.660 5.720 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040619 562806352 /nfs/dbraw/zinc/80/63/52/562806352.db2.gz NEWRECHCXPLPKY-QLWXXVCSSA-N 0 2 630.729 7.962 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100040630 562806358 /nfs/dbraw/zinc/80/63/58/562806358.db2.gz NZPXPXAGXYTROM-SETSBSEESA-N 0 2 602.675 7.326 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100361141 562806881 /nfs/dbraw/zinc/80/68/81/562806881.db2.gz WSBWKGLVMNROFG-MXBOTTGLSA-N 0 2 559.688 6.178 1 30 KKEFLN O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F ZINC000101486551 562810982 /nfs/dbraw/zinc/81/09/82/562810982.db2.gz ZEKXPGUWZYWSKJ-LVQIJYKZSA-N 0 2 517.573 6.278 1 30 KKEFLN O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F ZINC000101486551 562810983 /nfs/dbraw/zinc/81/09/83/562810983.db2.gz ZEKXPGUWZYWSKJ-LVQIJYKZSA-N 0 2 517.573 6.278 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)O[C@@H](CO)C1=O ZINC000101515215 562811201 /nfs/dbraw/zinc/81/12/01/562811201.db2.gz OUEUCFSTVBXIEQ-ONQGDUAMSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O ZINC000101515215 562811202 /nfs/dbraw/zinc/81/12/02/562811202.db2.gz OUEUCFSTVBXIEQ-ONQGDUAMSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)O[C@H](CO)C1=O ZINC000101515075 562811231 /nfs/dbraw/zinc/81/12/31/562811231.db2.gz WURFZCKCJCNQJQ-IECPXTFPSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O ZINC000101515075 562811232 /nfs/dbraw/zinc/81/12/32/562811232.db2.gz WURFZCKCJCNQJQ-IECPXTFPSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)O[C@@H](CO)C1=O ZINC000101515061 562811245 /nfs/dbraw/zinc/81/12/45/562811245.db2.gz WURFZCKCJCNQJQ-UYUFHXMSSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O ZINC000101515061 562811246 /nfs/dbraw/zinc/81/12/46/562811246.db2.gz WURFZCKCJCNQJQ-UYUFHXMSSA-N 0 2 500.724 6.064 1 30 KKEFLN 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 562812872 /nfs/dbraw/zinc/81/28/72/562812872.db2.gz WBWTVOZROFWACX-AKAMJVKKSA-N 0 2 610.876 9.234 1 30 KKEFLN N#Cc1c(=O)[nH]c(SCc2ccc(CSc3nc(=O)c(C#N)c(-c4ccc(-c5ccccc5)cc4)[nH]3)cc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000150562242 562844927 /nfs/dbraw/zinc/84/49/27/562844927.db2.gz OGGYWAJIECROFJ-PGUFJCEWSA-N 0 2 712.860 8.693 1 30 KKEFLN CC[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@](CC)(c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574547 562845229 /nfs/dbraw/zinc/84/52/29/562845229.db2.gz KGALAHFZYSZLDQ-GUFBGCBBSA-N 0 2 748.883 7.943 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342505 562861010 /nfs/dbraw/zinc/86/10/10/562861010.db2.gz YRYTYISGHZTXLY-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342505 562861011 /nfs/dbraw/zinc/86/10/11/562861011.db2.gz YRYTYISGHZTXLY-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342487 562861014 /nfs/dbraw/zinc/86/10/14/562861014.db2.gz LLDSXPXAKDEOOZ-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342487 562861015 /nfs/dbraw/zinc/86/10/15/562861015.db2.gz LLDSXPXAKDEOOZ-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN C=C(C)[C@@H](C[C@H](O)C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000299831650 562885650 /nfs/dbraw/zinc/88/56/50/562885650.db2.gz DIAUICLIYKIHDM-YWOVTFJESA-N 0 2 618.811 7.885 1 30 KKEFLN CC(C)[C@@H](c1c(O)c(C(=O)c2ccccc2)c(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O ZINC000473133066 562900320 /nfs/dbraw/zinc/90/03/20/562900320.db2.gz WKFPHDJOQGQWKY-VXKWHMMOSA-N 0 2 702.841 7.546 1 30 KKEFLN CC(C)[C@H](c1c(O)c(C(=O)c2ccccc2)c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473133107 562900335 /nfs/dbraw/zinc/90/03/35/562900335.db2.gz XJXBMDXUNSJLIA-UIOOFZCWSA-N 0 2 618.767 7.916 1 30 KKEFLN COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C1=C(c2c(OC)cccc2OC)c2c(c(OC)c(C)cc2O)C1=O ZINC000473137253 562901173 /nfs/dbraw/zinc/90/11/73/562901173.db2.gz XKHQDXVISQSJGT-UHFFFAOYSA-N 0 2 626.658 6.153 1 30 KKEFLN CCCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913873 562917750 /nfs/dbraw/zinc/91/77/50/562917750.db2.gz JOJDSZIPMXOBLL-POURPWNDSA-N 0 2 578.614 5.808 1 30 KKEFLN CCCC[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3CCC(C)C)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631489 565164437 /nfs/dbraw/zinc/16/44/37/565164437.db2.gz BOLSDWRSSPOGJW-CRMLFLAISA-N 0 2 662.915 8.658 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3CCC(C)C)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631489 565164440 /nfs/dbraw/zinc/16/44/40/565164440.db2.gz BOLSDWRSSPOGJW-CRMLFLAISA-N 0 2 662.915 8.658 1 30 biogenic,in-vitro KKEFLN CCCc1nc(SC)c(C(=O)C[S@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000003972541 561691690 /nfs/dbraw/zinc/69/16/90/561691690.db2.gz VYQDZURQXPZOTA-QZNUWAOFSA-N 0 2 700.908 6.656 1 30 KKEFLN O=C([O-])CCCCCCCCCCCNC(=O)CCCCCCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 ZINC000005882261 561699847 /nfs/dbraw/zinc/69/98/47/561699847.db2.gz SDXIWTLEQGIJNU-UHFFFAOYSA-N 0 2 578.838 8.490 1 30 KKEFLN COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1 ZINC000006041761 561702457 /nfs/dbraw/zinc/70/24/57/561702457.db2.gz AUWRGBKFYMBVIY-MKFXEVHTSA-N 0 2 524.525 6.102 1 30 KKEFLN CCn1c2ccccc2c2cc(/N=C3\SC(CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21 ZINC000008687872 561707722 /nfs/dbraw/zinc/70/77/22/561707722.db2.gz RIHRMIMDCUBCTG-FYUFQVDVSA-N 0 2 530.650 5.430 1 30 KKEFLN CCn1c2ccccc2c2cc(/N=C3\S[C@H](CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21 ZINC000008687872 561707723 /nfs/dbraw/zinc/70/77/23/561707723.db2.gz RIHRMIMDCUBCTG-FYUFQVDVSA-N 0 2 530.650 5.430 1 30 KKEFLN COc1cc(/C=N/NS(=O)(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1 ZINC000013439079 561712207 /nfs/dbraw/zinc/71/22/07/561712207.db2.gz JDGCVZKTMKYKFW-MZJWZYIUSA-N 0 2 519.019 5.078 1 30 KKEFLN CCCCc1nc(SC)c(C(=O)OCc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026470089 561790302 /nfs/dbraw/zinc/79/03/02/561790302.db2.gz HAKKQBFMNUMVTJ-UHFFFAOYSA-N 0 2 634.824 6.622 1 30 KKEFLN CCCc1nc(SC)c(C(=O)C[S@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCC2)cc1 ZINC000026576909 561800832 /nfs/dbraw/zinc/80/08/32/561800832.db2.gz AMMHPNSGNPUBKQ-YACUFSJGSA-N 0 2 692.929 6.646 1 30 KKEFLN CCc1nc(SC)c(C(=O)C[S@@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577566 561801860 /nfs/dbraw/zinc/80/18/60/561801860.db2.gz STIORDPFHFJQIX-DXQCBLCSSA-N 0 2 686.881 6.266 1 30 KKEFLN CCCCc1nc(SC)c(C(O)=C[S@@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026642619 561807009 /nfs/dbraw/zinc/80/70/09/561807009.db2.gz FDMCYZXZPHMANK-QLKFWGTOSA-N 0 2 652.864 5.617 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(C(=O)C=Cc3cc4ccccc4nc3Cl)cc2)cc1 ZINC000028712229 561952812 /nfs/dbraw/zinc/95/28/12/561952812.db2.gz MBTWGUNZKISSSB-XNTDXEJSSA-N 0 2 505.983 5.808 1 30 KKEFLN CCCCCCCCCCCCCCO[C@H](COc1ccc(-c2nc(=O)o[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034804779 562043270 /nfs/dbraw/zinc/04/32/70/562043270.db2.gz GKFYIXXLQZISEA-VQJSHJPSSA-N 0 2 690.925 10.916 1 30 KKEFLN CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000036143835 562048220 /nfs/dbraw/zinc/04/82/20/562048220.db2.gz DNQSYCVLRVJIIH-CALCHBBNSA-N 0 2 627.993 5.073 1 30 KKEFLN [O-][n+]1cccc(C[C@@H](c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccc(OC(F)F)c(OC3CC3)c2)c1 ZINC000036268775 562052818 /nfs/dbraw/zinc/05/28/18/562052818.db2.gz YDLQPURWTSDWCC-OAHLLOKOSA-N 0 2 570.458 5.606 1 30 KKEFLN CCCCCCCCCCCCC[S@](=O)c1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349977 562057938 /nfs/dbraw/zinc/05/79/38/562057938.db2.gz LLAOUPGRBAILMD-PSXMRANNSA-N 0 2 517.784 8.114 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COCc1ccccc1)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000043552751 562649670 /nfs/dbraw/zinc/64/96/70/562649670.db2.gz YHFOQUQUEBKFBJ-PMERELPUSA-N 0 2 538.729 8.124 1 30 KKEFLN CCCCCCCc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 ZINC000043574581 562649892 /nfs/dbraw/zinc/64/98/92/562649892.db2.gz BUGJROWLQFDDSU-UHFFFAOYSA-N 0 2 563.217 6.367 1 30 KKEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCC=C)c(OC)c3)[C@H](CO)O4)c(OCC=C)c(O)c-2c(=O)c1 ZINC000049695273 562670339 /nfs/dbraw/zinc/67/03/39/562670339.db2.gz KDXYXPWYWXCHPO-BHDXBOSCSA-N 0 2 600.620 5.742 1 30 KKEFLN Cc1cccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5cccc(C)c5)[nH]4)cc3)[nH]c(=O)c2C#N)c1 ZINC000049745610 562673945 /nfs/dbraw/zinc/67/39/45/562673945.db2.gz AGCNCYMMSDRCPW-VWLOTQADSA-N 0 2 588.718 5.976 1 30 KKEFLN CC(C)c1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C(C)C)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049745691 562674004 /nfs/dbraw/zinc/67/40/04/562674004.db2.gz VKAOMICPAPXQFD-GDLZYMKVSA-N 0 2 644.826 8.018 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(OC)cc1 ZINC000064491714 562705974 /nfs/dbraw/zinc/70/59/74/562705974.db2.gz HXNTXSNZMSSEPW-NPUADACXSA-N 0 2 572.742 8.784 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(OC)cc1 ZINC000064491714 562705975 /nfs/dbraw/zinc/70/59/75/562705975.db2.gz HXNTXSNZMSSEPW-NPUADACXSA-N 0 2 572.742 8.784 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O ZINC000064527171 562706818 /nfs/dbraw/zinc/70/68/18/562706818.db2.gz IEJPMWKHSOLTHK-UHFFFAOYSA-N 0 2 586.596 5.782 1 30 KKEFLN C=C(CCc1cc(O)c2c(c1)oc(-c1ccccc1)cc2=O)Cc1c(Br)cccc1C(=O)CC ZINC000066066373 562709322 /nfs/dbraw/zinc/70/93/22/562709322.db2.gz UEBKNRMRSZAROV-UHFFFAOYSA-N 0 2 517.419 7.252 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c3c(C)ccc4C)cc2)cc1 ZINC000066101090 562711320 /nfs/dbraw/zinc/71/13/20/562711320.db2.gz WFKRGDPJQBYBAD-UHFFFAOYSA-N 0 2 549.718 5.630 1 30 KKEFLN CNC(=O)c1sc2c(cc(C)cc2C)c1-c1ccc(CCNC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000066103435 562711599 /nfs/dbraw/zinc/71/15/99/562711599.db2.gz JIEGLGMKBRORCA-UHFFFAOYSA-N 0 2 535.691 5.288 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccc(F)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccc(F)cc3)c2C1=O ZINC000072148937 562729978 /nfs/dbraw/zinc/72/99/78/562729978.db2.gz UZIPUNYYGQTJKB-UHFFFAOYSA-N 0 2 678.684 7.229 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(I)cc1)c1ccc(Br)cc1 ZINC000072174796 562731139 /nfs/dbraw/zinc/73/11/39/562731139.db2.gz FBYGCDVVTSSLAY-UDWIEESQSA-N 0 2 614.211 5.365 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(-c2ccccc2)nn1CC(F)(F)F ZINC000095580952 562772045 /nfs/dbraw/zinc/77/20/45/562772045.db2.gz NZHMTUDCLOGAET-UHFFFAOYSA-N 0 2 505.503 5.034 1 30 KKEFLN Cc1cccc(-c2cccc(OC(F)(F)F)c2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095581151 562772076 /nfs/dbraw/zinc/77/20/76/562772076.db2.gz IPRSHFVGYCFKKS-UHFFFAOYSA-N 0 2 532.525 5.877 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1ccnc(N)c1 ZINC000095582452 562772593 /nfs/dbraw/zinc/77/25/93/562772593.db2.gz YQULFLJWGHJWBJ-UHFFFAOYSA-N 0 2 501.952 5.045 1 30 KKEFLN CC(C)(C)OC(=O)N1CCC(c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)CC1 ZINC000095583272 562772858 /nfs/dbraw/zinc/77/28/58/562772858.db2.gz WQVUVDFXHZOZJA-UHFFFAOYSA-N 0 2 576.100 5.771 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1c[nH]nc1C(F)(F)F ZINC000095584727 562773363 /nfs/dbraw/zinc/77/33/63/562773363.db2.gz KFRHOYGPHMFZCU-UHFFFAOYSA-N 0 2 525.921 5.670 1 30 KKEFLN Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000095605808 562781748 /nfs/dbraw/zinc/78/17/48/562781748.db2.gz VUIBAIFBPOWDMI-GIDUJCDVSA-N 0 2 503.605 5.401 1 30 KKEFLN COc1cc(C=CC(=O)C(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O ZINC000096922549 562801848 /nfs/dbraw/zinc/80/18/48/562801848.db2.gz PVAHJHSGUPQEKO-MKKADEPDSA-N 0 2 628.663 6.160 1 30 KKEFLN COc1cc(C=CC(=O)C=C(C=Cc2ccc(O)c(OC)c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)ccc1O ZINC000096927073 562802573 /nfs/dbraw/zinc/80/25/73/562802573.db2.gz DTRAOHWIHPNKPY-PMHRUGSPSA-N 0 2 603.653 6.153 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)O[C@H](CO)C1=O ZINC000101515240 562811211 /nfs/dbraw/zinc/81/12/11/562811211.db2.gz OUEUCFSTVBXIEQ-IECPXTFPSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O ZINC000101515240 562811212 /nfs/dbraw/zinc/81/12/12/562811212.db2.gz OUEUCFSTVBXIEQ-IECPXTFPSA-N 0 2 500.724 6.064 1 30 KKEFLN O=[N+]([O-])c1cc(C(F)(F)F)c(Oc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000103294116 562824374 /nfs/dbraw/zinc/82/43/74/562824374.db2.gz JJZINMJQMPVSCX-UHFFFAOYSA-N 0 2 590.742 8.144 1 30 KKEFLN C=CCN1Cc2c(NS(=O)(=O)c3ccc(F)cc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@@H]1c1ccc(OC)cc1 ZINC000150522950 562843570 /nfs/dbraw/zinc/84/35/70/562843570.db2.gz YOZWBFIKIRKBEJ-SANMLTNESA-N 0 2 623.484 6.962 1 30 KKEFLN C[C@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C(=O)C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O ZINC000169297077 562852495 /nfs/dbraw/zinc/85/24/95/562852495.db2.gz PTFXIKSSFZFPSE-WKNQFTJWSA-N 0 2 587.798 6.004 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342490 562861005 /nfs/dbraw/zinc/86/10/05/562861005.db2.gz PYSZHWWEKGUFSS-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccc(Cl)cc3)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342490 562861006 /nfs/dbraw/zinc/86/10/06/562861006.db2.gz PYSZHWWEKGUFSS-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)c3c(=O)c4cc(O)c(O)cc4oc31)C2=O ZINC000197309355 562872559 /nfs/dbraw/zinc/87/25/59/562872559.db2.gz HYNZAJHRFWJBPW-XWSYADGDSA-N 0 2 600.796 8.891 1 30 KKEFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843351 562888987 /nfs/dbraw/zinc/88/89/87/562888987.db2.gz KNLGAXJSICDYPJ-FKKOQQLSSA-N 0 2 791.939 5.868 1 30 KKEFLN CC1=C(C(=O)c2cc(Br)ccc2O)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1 ZINC000299869690 562895369 /nfs/dbraw/zinc/89/53/69/562895369.db2.gz VDNNXCAWYYAYKK-FQEVSTJZSA-N 0 2 521.289 5.944 1 30 KKEFLN COc1c(Br)cc(C2=C(C(=O)c3ccc(O)cc3)C(=O)O/C2=C\c2cc(Br)c(O)c(Br)c2)cc1Br ZINC000473130799 562900110 /nfs/dbraw/zinc/90/01/10/562900110.db2.gz LQDOLAHKFXECDP-UWVJOHFNSA-N 0 2 729.997 7.391 1 30 KKEFLN O=C(C1=C(c2ccc(O)c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473131331 562900175 /nfs/dbraw/zinc/90/01/75/562900175.db2.gz OTEVUALBCOCPJJ-ZBKNUEDVSA-N 0 2 637.074 6.325 1 30 KKEFLN CCCCC[C@H]1[C@@H](CCCC)C[C@H](Cc2cc[nH+]c(N)c2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]21 ZINC000085631496 565164372 /nfs/dbraw/zinc/16/43/72/565164372.db2.gz XCEZAHAGGOSARB-OHUPOYOLSA-N 0 2 678.914 7.847 1 30 biogenic,in-vitro KKEFLN CCCCC[C@H]1[C@@H](CCCC)C[C@H](Cc2cc[nH+]c(N)c2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]21 ZINC000085631496 565164379 /nfs/dbraw/zinc/16/43/79/565164379.db2.gz XCEZAHAGGOSARB-OHUPOYOLSA-N 0 2 678.914 7.847 1 30 biogenic,in-vitro KKEFLN C=C(C)[C@H](CC=C(C)C)CC[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000100003260 565191003 /nfs/dbraw/zinc/19/10/03/565191003.db2.gz MZEHVJDAONKXBH-FSJWQEPZSA-N 0 2 616.839 9.305 1 30 biogenic,in-vitro KKEFLN COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 ZINC000006041760 561702445 /nfs/dbraw/zinc/70/24/45/561702445.db2.gz VWFAAFDOTKTTKV-MKFXEVHTSA-N 0 2 524.525 6.102 1 30 KKEFLN CCC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761700 561727954 /nfs/dbraw/zinc/72/79/54/561727954.db2.gz RKKXLJSFTPRDSM-HSZRJFAPSA-N 0 2 506.624 5.609 1 30 KKEFLN CC(C)(C)c1ccc(C2(NC(=O)[C@H]3CC[C@@H]4[C@H]5CNC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)CCCCC2)cc1 ZINC000026575983 561799655 /nfs/dbraw/zinc/79/96/55/561799655.db2.gz ZDUXGHLKBYRGNA-LYIJHPRRSA-N 0 2 530.797 7.175 1 30 KKEFLN CCCCc1nc(SC)c(C(O)=C[S@](C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026642625 561806986 /nfs/dbraw/zinc/80/69/86/561806986.db2.gz FDMCYZXZPHMANK-VZUYHUTRSA-N 0 2 652.864 5.617 1 30 KKEFLN C=CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028108966 561902793 /nfs/dbraw/zinc/90/27/93/561902793.db2.gz AODDWOPWEYSTDS-UHFFFAOYSA-N 0 2 543.432 5.020 1 30 KKEFLN Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)[O-])n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028348237 561915129 /nfs/dbraw/zinc/91/51/29/561915129.db2.gz OMLUKPKZEVJCTG-IAPPQJPRSA-N 0 2 586.574 5.604 1 30 KKEFLN Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)[O-])n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028348268 561915172 /nfs/dbraw/zinc/91/51/72/561915172.db2.gz OMLUKPKZEVJCTG-IXCJQBJRSA-N 0 2 586.574 5.604 1 30 KKEFLN N#C[C@]1(c2ccc(Cc3c(O)n(-c4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c3=O)cc2)C=CC=CC1 ZINC000028521003 561929205 /nfs/dbraw/zinc/92/92/05/561929205.db2.gz JTXHNRAPIGDNQA-LJAQVGFWSA-N 0 2 514.412 6.425 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@]2(CC#CC(O)(C(F)(F)F)C(F)(F)F)C[C@H]2CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000028817350 561964709 /nfs/dbraw/zinc/96/47/09/561964709.db2.gz UUVNAAWDWFYNMZ-TXXDMTIMSA-N 0 2 618.699 6.934 1 30 KKEFLN CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[nH]2)c1O)C(=O)C1CCCCC1 ZINC000028821576 561966409 /nfs/dbraw/zinc/96/64/09/561966409.db2.gz LVGRTPCFTGPHEC-UHFFFAOYSA-N 0 2 578.418 7.563 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000029233257 562009507 /nfs/dbraw/zinc/00/95/07/562009507.db2.gz WVQFESJNOSYLJI-ZLPKXVPXSA-N 0 2 518.538 5.933 1 30 KKEFLN C[C@H](C[C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C ZINC000029395833 562018506 /nfs/dbraw/zinc/01/85/06/562018506.db2.gz TXRPWLJNOWWIKB-WKQITUJUSA-N 0 2 538.613 6.729 1 30 KKEFLN Cc1cc(NC(=O)c2cc(I)cc(I)c2O)c(Cl)cc1[C@H](C#N)c1ccc(Cl)cc1 ZINC000029562104 562033482 /nfs/dbraw/zinc/03/34/82/562033482.db2.gz UTIXHIKEXQMUOJ-QGZVFWFLSA-N 0 2 663.080 7.124 1 30 KKEFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802378 562041834 /nfs/dbraw/zinc/04/18/34/562041834.db2.gz WWTUVSFMSLUEKT-UHFFFAOYSA-N 0 2 552.543 5.423 1 30 KKEFLN CCCCCCCCCCCCCCO[C@H](COc1ccc(-c2nc(=O)o[nH]2)cc1)COC(c1ccccc1)c1ccccc1 ZINC000034804786 562043275 /nfs/dbraw/zinc/04/32/75/562043275.db2.gz WJRYXBOSWWOCBF-PGUFJCEWSA-N 0 2 614.827 9.714 1 30 KKEFLN CCCCCCCCCCCCCCO[C@H](COCCCCCCCCCC)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000034804772 562043351 /nfs/dbraw/zinc/04/33/51/562043351.db2.gz IVHRCPVPOXPVMJ-MGBGTMOVSA-N 0 2 588.874 10.065 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155931 562068212 /nfs/dbraw/zinc/06/82/12/562068212.db2.gz JUHVKHSKMQWQKM-HKBQPEDESA-N 0 2 613.802 6.274 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155931 562068213 /nfs/dbraw/zinc/06/82/13/562068213.db2.gz JUHVKHSKMQWQKM-HKBQPEDESA-N 0 2 613.802 6.274 1 30 KKEFLN COc1cc(OCCC[NH+]2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc1-c1cccs1 ZINC000040576875 562078312 /nfs/dbraw/zinc/07/83/12/562078312.db2.gz PJZUFJNXMMXHDK-MDZDMXLPSA-N 0 2 507.608 5.119 1 30 KKEFLN CCCCCCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000042764234 562087441 /nfs/dbraw/zinc/08/74/41/562087441.db2.gz MRHUFVHJRMXAEO-OQKWZONESA-N 0 2 585.623 7.937 1 30 KKEFLN CCCCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000043307852 562647604 /nfs/dbraw/zinc/64/76/04/562647604.db2.gz HKYCFJUFPIZILT-UHFFFAOYSA-N 0 2 541.676 8.138 1 30 KKEFLN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])Oc1cccc(Cn2cc[nH+]c2)c1)OC ZINC000043692938 562650758 /nfs/dbraw/zinc/65/07/58/562650758.db2.gz KWMKPLNVGZLOFX-SSEXGKCCSA-N 0 2 566.720 7.940 1 30 KKEFLN O=c1c(O)c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O ZINC000043888181 562651105 /nfs/dbraw/zinc/65/11/05/562651105.db2.gz IOLBANMTADLOPS-UHFFFAOYSA-N 0 2 578.305 7.573 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1F ZINC000044430844 562657678 /nfs/dbraw/zinc/65/76/78/562657678.db2.gz QPPFUBMLLGCUKB-LZYOHDEWSA-N 0 2 532.540 7.054 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCCC=C)c(OC)c3)[C@@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694907 562670011 /nfs/dbraw/zinc/67/00/11/562670011.db2.gz JGWZSZSEHHNPCR-NSJVFKKDSA-N 0 2 588.609 5.663 1 30 KKEFLN COc1ccc(C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1 ZINC000064503517 562706069 /nfs/dbraw/zinc/70/60/69/562706069.db2.gz BWMJTUIOYGSKGR-LPYMAVHISA-N 0 2 500.370 6.229 1 30 KKEFLN O=C(/C(=C\c1cc(Cl)c(O)c(Cl)c1)SCc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064503855 562706099 /nfs/dbraw/zinc/70/60/99/562706099.db2.gz VGRNOLUURDWDKT-RGVLZGJSSA-N 0 2 573.133 8.381 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064553321 562708236 /nfs/dbraw/zinc/70/82/36/562708236.db2.gz YCKNTOLDXPZDDH-CIAFOILYSA-N 0 2 549.240 6.983 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c4cc(C(F)(F)F)cc(Cl)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066104182 562711642 /nfs/dbraw/zinc/71/16/42/562711642.db2.gz MLWXAWHTWHMUAG-UHFFFAOYSA-N 0 2 624.106 6.686 1 30 KKEFLN CCCCCCOc1ccc(C=CC(=O)COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)cc1 ZINC000072118291 562723485 /nfs/dbraw/zinc/72/34/85/562723485.db2.gz KMHXLAVHHUZXBO-IZZDOVSWSA-N 0 2 530.573 6.197 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F ZINC000084759249 562752849 /nfs/dbraw/zinc/75/28/49/562752849.db2.gz CPDIDNZDVFVFBH-HUFDJAIPSA-N 0 2 608.679 7.911 1 30 KKEFLN CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095536574 562753981 /nfs/dbraw/zinc/75/39/81/562753981.db2.gz ZWQWNWVWRPWJGM-AZEKOWBBSA-N 0 2 755.642 5.048 1 30 KKEFLN O=C1c2ccccc2C(=Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)C=C1Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000095550146 562759935 /nfs/dbraw/zinc/75/99/35/562759935.db2.gz RSSAXWHZGNDHTD-MYGQCYSGSA-N 0 2 738.811 6.488 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1cccc(N)n1 ZINC000095585727 562773693 /nfs/dbraw/zinc/77/36/93/562773693.db2.gz KFXNUDOUKHEVNT-UHFFFAOYSA-N 0 2 501.952 5.045 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ncccc2C(F)(F)F)cc1 ZINC000095580744 562771923 /nfs/dbraw/zinc/77/19/23/562771923.db2.gz BBURYGYIKXOAQQ-UHFFFAOYSA-N 0 2 502.499 5.689 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(C(=O)N2CCC2)c1 ZINC000095582252 562772476 /nfs/dbraw/zinc/77/24/76/562772476.db2.gz MUKZLVWJZPUTSR-UHFFFAOYSA-N 0 2 552.037 5.169 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1cc(F)cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 ZINC000095583052 562772768 /nfs/dbraw/zinc/77/27/68/562772768.db2.gz NOCBFHOXESOKSF-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN Cn1nc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)cc1C(F)(F)F ZINC000095583352 562772878 /nfs/dbraw/zinc/77/28/78/562772878.db2.gz DRMIELUACYWEAU-UHFFFAOYSA-N 0 2 505.503 5.027 1 30 KKEFLN Cc1cc(C(F)(F)F)nn1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 ZINC000095583439 562772940 /nfs/dbraw/zinc/77/29/40/562772940.db2.gz GSRVXYLMTNYLGN-UHFFFAOYSA-N 0 2 505.503 5.121 1 30 KKEFLN Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095583867 562773057 /nfs/dbraw/zinc/77/30/57/562773057.db2.gz MGCUOYGFVPRTOS-UHFFFAOYSA-N 0 2 532.525 5.877 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nc(C)ns3)cc2C#N)c1 ZINC000095584404 562773260 /nfs/dbraw/zinc/77/32/60/562773260.db2.gz JCDKIRPVCPOLSZ-UHFFFAOYSA-N 0 2 534.545 5.214 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cc(C(F)(F)F)ccn2)c1 ZINC000095585231 562773531 /nfs/dbraw/zinc/77/35/31/562773531.db2.gz PFFSYKFPRXGFNW-UHFFFAOYSA-N 0 2 502.499 5.689 1 30 KKEFLN Cn1nccc1-c1ccc(C(F)(F)F)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095585451 562773625 /nfs/dbraw/zinc/77/36/25/562773625.db2.gz YUPWAADEONYAME-UHFFFAOYSA-N 0 2 505.503 5.027 1 30 KKEFLN CCOC(=O)C=C(O)c1ccc(C#CCCCC[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]23)cc1 ZINC000095585748 562773705 /nfs/dbraw/zinc/77/37/05/562773705.db2.gz DWTNKXOQSZYRNO-JREWWFGGSA-N 0 2 542.716 6.583 1 30 KKEFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(C/C(=N/OC(C)C)c1ccc(OC)cc1)c2=O ZINC000096170001 562790983 /nfs/dbraw/zinc/79/09/83/562790983.db2.gz WRMMVGSFHZJVMZ-ONQIKCEGSA-N 0 2 651.745 6.096 1 30 KKEFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4ccc(/[NH+]=C5\SC(=O)CN5Cc5ccccc5)cc4F)CC3)cc21 ZINC000096921852 562801555 /nfs/dbraw/zinc/80/15/55/562801555.db2.gz QLDMZLNBQRNWAK-JCUPVDEDSA-N 0 2 617.678 5.088 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040623 562806314 /nfs/dbraw/zinc/80/63/14/562806314.db2.gz NEWRECHCXPLPKY-BHDXBOSCSA-N 0 2 630.729 7.962 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040621 562806341 /nfs/dbraw/zinc/80/63/41/562806341.db2.gz NEWRECHCXPLPKY-NYDCQLBNSA-N 0 2 630.729 7.962 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)O[C@H](CO)C1=O ZINC000101515418 562811181 /nfs/dbraw/zinc/81/11/81/562811181.db2.gz XYFKHXMRFZPURY-RXDXAXPSSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O ZINC000101515418 562811182 /nfs/dbraw/zinc/81/11/82/562811182.db2.gz XYFKHXMRFZPURY-RXDXAXPSSA-N 0 2 500.724 6.064 1 30 KKEFLN O=C(C=Cc1ccccc1Cl)Nc1ccc(C(=O)Nc2ccc3c(c2)N(O)C(=O)C3=C(O)c2ccccc2)cc1 ZINC000101684474 562811716 /nfs/dbraw/zinc/81/17/16/562811716.db2.gz TVPNRHMLBMUNLS-QPKSJOODSA-N 0 2 551.986 6.406 1 30 KKEFLN O=C(C=Cc1ccccc1Cl)Nc1ccc(C(=O)Nc2ccc3c(c2)N(O)C(=O)C3C(=O)c2ccccc2)cc1 ZINC000101684474 562811717 /nfs/dbraw/zinc/81/17/17/562811717.db2.gz TVPNRHMLBMUNLS-QPKSJOODSA-N 0 2 551.986 6.406 1 30 KKEFLN C=C(C)CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)O[C@@]32O ZINC000103026547 562814097 /nfs/dbraw/zinc/81/40/97/562814097.db2.gz YSWMOTQKYHHEFG-VQSSYIAGSA-N 0 2 518.694 7.037 1 30 KKEFLN CC(=O)Oc1ccc([C@@H]2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(=O)C(F)(F)F)ccc4Cl)sc3C2)cc1 ZINC000103258777 562821067 /nfs/dbraw/zinc/82/10/67/562821067.db2.gz CJGVVUPNOUYARF-QGZVFWFLSA-N 0 2 606.022 5.781 1 30 KKEFLN COc1cc(O)c([C@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc(O)c32)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000103298372 562824800 /nfs/dbraw/zinc/82/48/00/562824800.db2.gz OACOFTWOXMNEJW-UDJACXQRSA-N 0 2 538.552 5.882 1 30 KKEFLN CCOC(=O)[C@H](C(C)=O)[C@@H](CC(=O)C(=NNc1ccc(Cl)cc1)C(=O)C[C@H](c1ccc(O)c(OC)c1)[C@@H](C(C)=O)C(=O)OCC)c1ccc(O)c(OC)c1 ZINC000150612127 562848536 /nfs/dbraw/zinc/84/85/36/562848536.db2.gz AXEZVMSTOOLNED-HGDLCUPASA-N 0 2 767.228 5.559 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342502 562861024 /nfs/dbraw/zinc/86/10/24/562861024.db2.gz ACJVXNYZOOFAEB-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342502 562861025 /nfs/dbraw/zinc/86/10/25/562861025.db2.gz ACJVXNYZOOFAEB-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN COc1cc(-c2cc(F)cc(F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000225086230 562880667 /nfs/dbraw/zinc/88/06/67/562880667.db2.gz DLTMFDULXWYIMY-UHFFFAOYSA-N 0 2 535.557 5.380 1 30 KKEFLN O=C(c1ccco1)C1=C(c2cc(Br)c(O)c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O ZINC000473127323 562899869 /nfs/dbraw/zinc/89/98/69/562899869.db2.gz BBSMBAZDRIQAME-IDUWFGFVSA-N 0 2 611.036 6.213 1 30 KKEFLN COc1ccc(C2=C(C(=O)c3ccc(O)c(Br)c3)C(=O)O/C2=C\c2ccc(O)c(Br)c2)cc1 ZINC000473132415 562900231 /nfs/dbraw/zinc/90/02/31/562900231.db2.gz RZSPALFIIKVXAK-NHDPSOOVSA-N 0 2 572.205 5.866 1 30 KKEFLN CC(C)[C@@H](c1c(O)c(C(=O)c2ccccc2)c(O)c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473133108 562900300 /nfs/dbraw/zinc/90/03/00/562900300.db2.gz XJXBMDXUNSJLIA-WMPKNSHKSA-N 0 2 618.767 7.916 1 30 KKEFLN CC(C)[C@@H](c1c(O)c(C(=O)c2ccccc2)c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O ZINC000473133065 562900308 /nfs/dbraw/zinc/90/03/08/562900308.db2.gz WKFPHDJOQGQWKY-SZPZYZBQSA-N 0 2 702.841 7.546 1 30 KKEFLN CC(C)(C)OC(=O)N(Cc1c[nH+]cn1Cc1ccc(C#N)cc1)c1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N ZINC000653696895 562907062 /nfs/dbraw/zinc/90/70/62/562907062.db2.gz XRIYELGXTNWKPU-UHFFFAOYSA-N 0 2 574.062 6.697 1 30 KKEFLN CCC[C@H](CO)[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631379 565163716 /nfs/dbraw/zinc/16/37/16/565163716.db2.gz WXGJJIAMMUPHSW-OTUAILNPSA-N 0 2 638.805 5.259 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631379 565163720 /nfs/dbraw/zinc/16/37/20/565163720.db2.gz WXGJJIAMMUPHSW-OTUAILNPSA-N 0 2 638.805 5.259 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631392 565164452 /nfs/dbraw/zinc/16/44/52/565164452.db2.gz XICISCARAHWNOH-IENOHLRISA-N 0 2 666.859 6.252 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631392 565164457 /nfs/dbraw/zinc/16/44/57/565164457.db2.gz XICISCARAHWNOH-IENOHLRISA-N 0 2 666.859 6.252 1 30 biogenic,in-vitro KKEFLN CCCCC[C@@H]1[C@@H](CCCC)C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C=C([O-])[C@H]21 ZINC000085631551 565165400 /nfs/dbraw/zinc/16/54/00/565165400.db2.gz IGNZWCNGLMTYJZ-TZTAPYBCSA-N 0 2 662.915 8.876 1 30 biogenic,in-vitro KKEFLN CCCCC[C@@H]1[C@@H](CCCC)C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@H]21 ZINC000085631551 565165402 /nfs/dbraw/zinc/16/54/02/565165402.db2.gz IGNZWCNGLMTYJZ-TZTAPYBCSA-N 0 2 662.915 8.876 1 30 biogenic,in-vitro KKEFLN COc1ccc(/C(=N/O)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C ZINC000005729415 561697771 /nfs/dbraw/zinc/69/77/71/561697771.db2.gz XGWFSFRCXHAZOB-ONQIKCEGSA-N 0 2 618.675 5.187 1 30 KKEFLN O=C(/C=C/c1ccc(Oc2cc(C(=O)/C=C/c3ccc(O)cc3)c(O)cc2O)cc1)c1ccc(O)cc1O ZINC000006041762 561702444 /nfs/dbraw/zinc/70/24/44/561702444.db2.gz RKYMUBMDNHRQBK-ACFHMISVSA-N 0 2 510.498 5.799 1 30 KKEFLN CC(C)C[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761706 561728106 /nfs/dbraw/zinc/72/81/06/561728106.db2.gz BMLVFCSZGJVQSQ-RUZDIDTESA-N 0 2 520.651 5.855 1 30 KKEFLN CCCc1nc(SC)c(C(=O)C[S@@](=O)c2ccc(C)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026575915 561799679 /nfs/dbraw/zinc/79/96/79/561799679.db2.gz RKKWEVKPXLNHLE-DYVQZXGMSA-N 0 2 714.935 6.964 1 30 KKEFLN CCCCc1nc(SC)c([C@@](C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026577597 561801837 /nfs/dbraw/zinc/80/18/37/561801837.db2.gz AJAKYPNJLRSACU-SSEXGKCCSA-N 0 2 616.806 5.036 1 30 KKEFLN O=c1c2ccccc2c2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCc2cccs2)cc1 ZINC000026646107 561807516 /nfs/dbraw/zinc/80/75/16/561807516.db2.gz QGNHTLCLXQCVCD-UHFFFAOYSA-N 0 2 593.730 6.367 1 30 KKEFLN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(O)=C5C(=O)C=C(c6ccc(O)cc6)O[C@H]54)c3)oc2c1 ZINC000028463379 561925781 /nfs/dbraw/zinc/92/57/81/561925781.db2.gz JQFOBPMPFZDXFI-ZWXJPIIXSA-N 0 2 568.534 5.238 1 30 KKEFLN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(O)=C5C(=O)C=C(c6ccc(O)cc6)O[C@H]54)c3)oc2c1 ZINC000028463375 561925805 /nfs/dbraw/zinc/92/58/05/561925805.db2.gz JQFOBPMPFZDXFI-ACHIHNKUSA-N 0 2 568.534 5.238 1 30 KKEFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898499 561979498 /nfs/dbraw/zinc/97/94/98/561979498.db2.gz VQOWMIYJNKMYKK-ZDUSSCGKSA-N 0 2 619.558 5.010 1 30 KKEFLN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@@H](C)C[C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393105 562017922 /nfs/dbraw/zinc/01/79/22/562017922.db2.gz ARTZAZZWCMQIGK-IOFZVYPMSA-N 0 2 550.624 6.895 1 30 KKEFLN Cc1cc(N(C)C(=O)c2cc(I)cc(I)c2O)c(Cl)cc1[C@H](C#N)c1ccc(Cl)cc1 ZINC000029560736 562033075 /nfs/dbraw/zinc/03/30/75/562033075.db2.gz LUYVDSSEWQYDIB-GOSISDBHSA-N 0 2 677.107 7.149 1 30 KKEFLN Cc1[nH]n(C2CCCCC2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422172 562075890 /nfs/dbraw/zinc/07/58/90/562075890.db2.gz GLWAVOGIWXMVAM-AREMUKBSSA-N 0 2 501.549 5.480 1 30 KKEFLN CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2c(cc(OC)c(O)c2CCc2ccccc2)CCC(=O)[C@@H](O)C1=O ZINC000085631615 560067927 /nfs/dbraw/zinc/06/79/27/560067927.db2.gz NOIYLQSCIFRDPU-LKOLQCMFSA-N 0 2 566.738 6.743 1 30 biogenic,in-vitro KKEFLN CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2c(cc(OC)c(O)c2CCc2ccccc2)CCC(=O)C(O)C1=O ZINC000085631615 560067928 /nfs/dbraw/zinc/06/79/28/560067928.db2.gz NOIYLQSCIFRDPU-LKOLQCMFSA-N 0 2 566.738 6.743 1 30 biogenic,in-vitro KKEFLN CCc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(CC)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049746408 562674444 /nfs/dbraw/zinc/67/44/44/562674444.db2.gz BFEBDLRJQJLSTO-MHZLTWQESA-N 0 2 616.772 6.484 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@H](O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049780435 562681719 /nfs/dbraw/zinc/68/17/19/562681719.db2.gz LVNKBVBEDBVHKZ-XGOQVFSCSA-N 0 2 604.740 5.658 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@H](O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049780435 562681720 /nfs/dbraw/zinc/68/17/20/562681720.db2.gz LVNKBVBEDBVHKZ-XGOQVFSCSA-N 0 2 604.740 5.658 1 30 KKEFLN COc1ccc(C/C(=N\O)C(=O)NCCc2cc(Br)c(OCCC[N+](C)(C)[O-])c(Br)c2)cc1Br ZINC000049850734 562688732 /nfs/dbraw/zinc/68/87/32/562688732.db2.gz FRLHXVVWMAEBOU-VFCFBJKWSA-N 0 2 666.205 5.057 1 30 KKEFLN COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)[C@@H](NC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)C(C)C)cc1 ZINC000049853607 562689037 /nfs/dbraw/zinc/68/90/37/562689037.db2.gz CGOZHBKRSPYZJH-JGCGQSQUSA-N 0 2 641.725 5.209 1 30 KKEFLN COc1ccc(N(C(=O)CN2c3ccccc3C(C3CCCCC3)[N+](=O)C(NC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)C(C)C)cc1 ZINC000049853607 562689038 /nfs/dbraw/zinc/68/90/38/562689038.db2.gz CGOZHBKRSPYZJH-JGCGQSQUSA-N 0 2 641.725 5.209 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000053275922 562697024 /nfs/dbraw/zinc/69/70/24/562697024.db2.gz VJKGLRDLUQSADW-GDLZYMKVSA-N 0 2 586.732 5.761 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000053275922 562697025 /nfs/dbraw/zinc/69/70/25/562697025.db2.gz VJKGLRDLUQSADW-GDLZYMKVSA-N 0 2 586.732 5.761 1 30 KKEFLN COc1cc(C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc(OC)c1OC ZINC000064521259 562706586 /nfs/dbraw/zinc/70/65/86/562706586.db2.gz HCXPFKKQVHXNDN-FOKLQQMPSA-N 0 2 560.422 6.246 1 30 KKEFLN CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](NS(=O)(=O)C(F)(F)F)CC[C@@]34C)[C@@H]2C1 ZINC000064527610 562707027 /nfs/dbraw/zinc/70/70/27/562707027.db2.gz SOEXDDXZNDZBHI-BDANYOJNSA-N 0 2 630.814 6.623 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(Cl)cc1Cl ZINC000064553628 562708253 /nfs/dbraw/zinc/70/82/53/562708253.db2.gz BAFDWKWUSPUYDZ-UFFVCSGVSA-N 0 2 539.234 7.527 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1 ZINC000064553250 562708269 /nfs/dbraw/zinc/70/82/69/562708269.db2.gz OSQOZORKWXGLOS-CIAFOILYSA-N 0 2 538.341 7.239 1 30 KKEFLN CC(C)(O)CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000066156873 562713829 /nfs/dbraw/zinc/71/38/29/562713829.db2.gz RAYDHJNMFBHXHA-DUSBBPLISA-N 0 2 594.677 6.768 1 30 in-vitro KKEFLN N#Cc1c(=O)[nH]c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccccc1 ZINC000084671435 562748588 /nfs/dbraw/zinc/74/85/88/562748588.db2.gz TVRHWWUNYMKEGU-UHFFFAOYSA-N 0 2 605.463 5.179 1 30 KKEFLN CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=CNNc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1OC(C)=O)CCCC3=Cc1ccc(Cl)cc1)OC(C)=O ZINC000095548599 562759333 /nfs/dbraw/zinc/75/93/33/562759333.db2.gz LOCHCBSFZPBZGA-RCLBETTFSA-N 0 2 822.655 5.373 1 30 KKEFLN Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N ZINC000095584644 562773311 /nfs/dbraw/zinc/77/33/11/562773311.db2.gz FXKBUVYJJKUOTA-UHFFFAOYSA-N 0 2 506.396 5.315 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)ccn2)cc1 ZINC000095581479 562772164 /nfs/dbraw/zinc/77/21/64/562772164.db2.gz NSZRJRNFGPIZHF-UHFFFAOYSA-N 0 2 502.499 5.689 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 ZINC000095581498 562772232 /nfs/dbraw/zinc/77/22/32/562772232.db2.gz GEXVFZQEOMDHHO-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1 ZINC000095582198 562772464 /nfs/dbraw/zinc/77/24/64/562772464.db2.gz YGIJRJYXVJWSIW-UHFFFAOYSA-N 0 2 565.574 6.384 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F ZINC000095582526 562772581 /nfs/dbraw/zinc/77/25/81/562772581.db2.gz RRKJKWSPCTUZMD-UHFFFAOYSA-N 0 2 523.493 5.173 1 30 KKEFLN CC(C)(C)n1nccc1-c1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095582756 562772694 /nfs/dbraw/zinc/77/26/94/562772694.db2.gz ATERREAAGLWLHQ-UHFFFAOYSA-N 0 2 514.032 5.880 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1 ZINC000095584295 562773211 /nfs/dbraw/zinc/77/32/11/562773211.db2.gz WDWNCZBKNCFWLO-UHFFFAOYSA-N 0 2 525.921 5.670 1 30 KKEFLN Cc1cc(OC(C)C)ccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095585087 562773463 /nfs/dbraw/zinc/77/34/63/562773463.db2.gz DEHISIUXRBBCKT-UHFFFAOYSA-N 0 2 506.609 5.766 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C(F)F ZINC000095585214 562773512 /nfs/dbraw/zinc/77/35/12/562773512.db2.gz RVXVVVOUBLXVGJ-UHFFFAOYSA-N 0 2 507.931 5.520 1 30 KKEFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=NOC3CCOCC3)CC2)c2ncnn21 ZINC000096178293 562792620 /nfs/dbraw/zinc/79/26/20/562792620.db2.gz KLVDKVJSDMQLQE-UHFFFAOYSA-N 0 2 623.714 5.111 1 30 KKEFLN 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 562799099 /nfs/dbraw/zinc/79/90/99/562799099.db2.gz ZCVGIGCESGLCNC-KSFZRBHCSA-N 0 2 600.668 5.725 1 30 KKEFLN COc1cc(C=CC(=O)C=C(C=Cc2ccc(O)c(OC)c2)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O ZINC000096927075 562802582 /nfs/dbraw/zinc/80/25/82/562802582.db2.gz NICRRNGDGCTBBL-MSZQGGJPSA-N 0 2 599.665 6.252 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040607 562806347 /nfs/dbraw/zinc/80/63/47/562806347.db2.gz DNBXWLQLYIKUPU-QLWXXVCSSA-N 0 2 577.747 6.525 1 30 KKEFLN C=C(C)[C@@H](C=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000101527358 562811270 /nfs/dbraw/zinc/81/12/70/562811270.db2.gz PERYNTNSURMRNO-AAXMREPPSA-N 0 2 588.785 8.525 1 30 KKEFLN C=C(C)[C@H](O)C[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000102080924 562812708 /nfs/dbraw/zinc/81/27/08/562812708.db2.gz DIAUICLIYKIHDM-DVWZSJOGSA-N 0 2 618.811 7.885 1 30 KKEFLN CCCCCCCCCCOc1ccc(-c2coc3cc(OCCCCCCCCCC)cc(O)c3c2=O)cc1 ZINC000103273916 562823105 /nfs/dbraw/zinc/82/31/05/562823105.db2.gz QSHXUEGMXLRSGM-UHFFFAOYSA-N 0 2 550.780 10.205 1 30 KKEFLN C=C(C)[C@H](O)C[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(c3oc4cc(O)c(O)cc4c(=O)c3C1=O)C2=O)C(=C)C ZINC000299831748 562885693 /nfs/dbraw/zinc/88/56/93/562885693.db2.gz FEGWCWSOMOLCAP-ZMKMMKLBSA-N 0 2 616.795 7.862 1 30 KKEFLN C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)c3c(=O)c4cc(O)c(O)cc4oc31)C2=O ZINC000299832510 562885826 /nfs/dbraw/zinc/88/58/26/562885826.db2.gz HYNZAJHRFWJBPW-RPZPAPKLSA-N 0 2 600.796 8.891 1 30 KKEFLN CC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000299861132 562893173 /nfs/dbraw/zinc/89/31/73/562893173.db2.gz KNDULHOSEJDEEI-MSKUYSOUSA-N 0 2 532.677 8.089 1 30 KKEFLN CC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000299861132 562893174 /nfs/dbraw/zinc/89/31/74/562893174.db2.gz KNDULHOSEJDEEI-MSKUYSOUSA-N 0 2 532.677 8.089 1 30 KKEFLN O=C(NCCCCCCNC(=O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O ZINC000299867964 562894962 /nfs/dbraw/zinc/89/49/62/562894962.db2.gz YYSOMFDLOQBYAD-CSMBQKPMSA-N 0 2 650.776 6.083 1 30 KKEFLN COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@H](Cc3cc[nH+]c(N)c3)C[C@@H](CCCC3CCCCC3)C[C@@H]1C([O-])=C(O)C(=O)CC2 ZINC000085631457 565164470 /nfs/dbraw/zinc/16/44/70/565164470.db2.gz YKMKFNOUDKRPTI-AUUHVUKBSA-N 0 2 676.898 7.601 1 30 biogenic,in-vitro KKEFLN COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@H](Cc3cc[nH+]c(N)c3)C[C@@H](CCCC3CCCCC3)C[C@@H]1C(=O)C(O)=C([O-])CC2 ZINC000085631457 565164472 /nfs/dbraw/zinc/16/44/72/565164472.db2.gz YKMKFNOUDKRPTI-AUUHVUKBSA-N 0 2 676.898 7.601 1 30 biogenic,in-vitro KKEFLN C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(OC)c2c1occ(-c1ccc(OC[C@H](O)CCCCCCCCCCCCCC)cc1)c2=O ZINC000095485924 565173599 /nfs/dbraw/zinc/17/35/99/565173599.db2.gz SKVXEGCXQJRVHS-JJQXXVEZSA-N 0 2 676.935 9.993 1 30 biogenic,in-vitro KKEFLN C=C(C)CC[C@H](C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000100076977 565191875 /nfs/dbraw/zinc/19/18/75/565191875.db2.gz TZZQZCIACNYHBG-ATFZOKGUSA-N 0 2 602.812 8.758 1 30 biogenic,in-vitro KKEFLN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)CCC[C@H]1CC1=Cc2cc3c(cc2=N1)[NH+]=CC=3 ZINC000085492822 291926929 /nfs/dbraw/zinc/92/69/29/291926929.db2.gz OSRQPURTEAIJPO-XTSKPFIBSA-N 0 2 580.810 5.982 1 30 biogenic,in-vitro KKEFLN COc1ccc(C(=O)/C=C/c2ccc(Oc3cc(C(=O)/C=C\c4ccc(O)cc4)c(O)cc3OC)cc2)c(O)c1 ZINC000095914854 291979721 /nfs/dbraw/zinc/97/97/21/291979721.db2.gz KGGDBGGPDRWGEC-AUYDJSIHSA-N 0 2 538.552 6.405 1 30 biogenic,in-vitro KKEFLN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)[nH+]c3ccccc32)cc1 ZINC000003917794 561685259 /nfs/dbraw/zinc/68/52/59/561685259.db2.gz NSMJSOSYBQFNAU-UHFFFAOYSA-N 0 2 553.750 6.993 1 30 KKEFLN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(S)cc2)c1)C(F)(F)F ZINC000026274363 561777869 /nfs/dbraw/zinc/77/78/69/561777869.db2.gz LTAVZFWKBGKLOZ-OAQYLSRUSA-N 0 2 535.481 6.934 1 30 KKEFLN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)CC[N@H+](Cc1cccc(/C(=N\OCCCCC(=O)[O-])c2cccnc2)c1)C3 ZINC000027862280 561887287 /nfs/dbraw/zinc/88/72/87/561887287.db2.gz FPQRVGYUJCVJEQ-IAXPNVPQSA-N 0 2 694.261 7.180 1 30 KKEFLN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@@H]2C)CC[N@@H+](Cc1cccc(/C(=N\OCCCCC(=O)[O-])c2cccnc2)c1)C3 ZINC000027862280 561887288 /nfs/dbraw/zinc/88/72/88/561887288.db2.gz FPQRVGYUJCVJEQ-IAXPNVPQSA-N 0 2 694.261 7.180 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000027987860 561892538 /nfs/dbraw/zinc/89/25/38/561892538.db2.gz IRLGONNSNFLBDG-UMSFTDKQSA-N 0 2 654.851 7.321 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000027987860 561892539 /nfs/dbraw/zinc/89/25/39/561892539.db2.gz IRLGONNSNFLBDG-UMSFTDKQSA-N 0 2 654.851 7.321 1 30 KKEFLN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(O)=C5C(=O)C=C(c6ccc(O)cc6)O[C@@H]54)c3)oc2c1 ZINC000028463371 561925744 /nfs/dbraw/zinc/92/57/44/561925744.db2.gz JQFOBPMPFZDXFI-ROJLCIKYSA-N 0 2 568.534 5.238 1 30 KKEFLN CC(C)(O)CC[C@@H]1C[C@@]1(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000028817353 561964767 /nfs/dbraw/zinc/96/47/67/561964767.db2.gz RIMSMYSLMUJKCU-MPDSAXQYSA-N 0 2 606.688 6.768 1 30 KKEFLN CC(C)(C(=O)/C=C/c1cc(Br)c(O)c(Br)c1)C(=O)/C=C/c1cc(Br)c(O)c(Br)c1 ZINC000029051205 561994341 /nfs/dbraw/zinc/99/43/41/561994341.db2.gz KTHYGXRLDNRMLZ-GGWOSOGESA-N 0 2 651.971 7.039 1 30 KKEFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)(F)F)cc1F ZINC000029130168 562002435 /nfs/dbraw/zinc/00/24/35/562002435.db2.gz HQBKNOVBQHARIK-SNVBAGLBSA-N 0 2 561.281 6.129 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000029233249 562009393 /nfs/dbraw/zinc/00/93/93/562009393.db2.gz WVQFESJNOSYLJI-WVUHPHLRSA-N 0 2 518.538 5.933 1 30 KKEFLN COC1(Cc2ccccc2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464760 562023819 /nfs/dbraw/zinc/02/38/19/562023819.db2.gz XMUXSYFVLMWJFR-WJOKGBTCSA-N 0 2 731.941 7.041 1 30 KKEFLN CCCCCCCCCCCCCCO[C@H](COCCCCC)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000036175956 562049155 /nfs/dbraw/zinc/04/91/55/562049155.db2.gz RXTNOSOLPSMBDU-MUUNZHRXSA-N 0 2 518.739 7.702 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155906 562068026 /nfs/dbraw/zinc/06/80/26/562068026.db2.gz UDAZJLRLVLQJFQ-HKBQPEDESA-N 0 2 598.787 6.692 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155906 562068028 /nfs/dbraw/zinc/06/80/28/562068028.db2.gz UDAZJLRLVLQJFQ-HKBQPEDESA-N 0 2 598.787 6.692 1 30 KKEFLN C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)N1N=C(C)C[C@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000040391300 562073528 /nfs/dbraw/zinc/07/35/28/562073528.db2.gz HQBYGHJLPPFGLO-WSKJIZSDSA-N 0 2 513.491 6.737 1 30 KKEFLN C=C(C)[C@H]1Cc2c(=O)c3c(O)c4c(c(C/C=C(\C)CCC=C(C)C)c3oc2-c2c(O)cc(O)c(O)c21)OC(C)(C)C=C4 ZINC000085739881 560066844 /nfs/dbraw/zinc/06/68/44/560066844.db2.gz RCSUVVNGRJMHQT-ZVYKEMNCSA-N 0 2 570.682 7.918 1 30 biogenic,in-vitro KKEFLN CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000043307760 562647560 /nfs/dbraw/zinc/64/75/60/562647560.db2.gz BMCQLXHGAFBIBF-UHFFFAOYSA-N 0 2 513.622 7.358 1 30 KKEFLN CCCCOC([O-])=NS(=O)(=O)c1sc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000043532657 562649421 /nfs/dbraw/zinc/64/94/21/562649421.db2.gz BECFIRDMFABPHG-UHFFFAOYSA-N 0 2 539.679 5.679 1 30 KKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000043532657 562649422 /nfs/dbraw/zinc/64/94/22/562649422.db2.gz BECFIRDMFABPHG-UHFFFAOYSA-N 0 2 539.679 5.679 1 30 KKEFLN C[C@H]1c2cccc(C=CC(=O)NS(=O)(=O)c3cccs3)c2N(Cc2ccc3ccccc3c2)C1=O ZINC000049053149 562663828 /nfs/dbraw/zinc/66/38/28/562663828.db2.gz FRTOLCKMUDEYIX-JKGDOXCYSA-N 0 2 502.617 5.910 1 30 KKEFLN O=C(C=Cc1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cccs1 ZINC000049071461 562664156 /nfs/dbraw/zinc/66/41/56/562664156.db2.gz ZZCMSWJZDPCSDP-VQHVLOKHSA-N 0 2 507.420 5.503 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCCC=C)c(OC)c3)[C@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694904 562669896 /nfs/dbraw/zinc/66/98/96/562669896.db2.gz JGWZSZSEHHNPCR-GMCHKSTQSA-N 0 2 588.609 5.663 1 30 KKEFLN CC(C)c1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C(C)C)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049745694 562674018 /nfs/dbraw/zinc/67/40/18/562674018.db2.gz VKAOMICPAPXQFD-LJAQVGFWSA-N 0 2 644.826 8.018 1 30 KKEFLN Cc1ccc(S(=O)(=O)N2CCN(c3nc(SCc4nc5ccccc5[nH]4)nc(-c4ccccc4)c3C#N)CC2)cc1 ZINC000052956122 562695979 /nfs/dbraw/zinc/69/59/79/562695979.db2.gz PUHVAHQFIQMAMT-UHFFFAOYSA-N 0 2 581.727 5.003 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064503602 562706073 /nfs/dbraw/zinc/70/60/73/562706073.db2.gz NFJZLWOIYSGZKY-CIAFOILYSA-N 0 2 581.238 5.664 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064510231 562706132 /nfs/dbraw/zinc/70/61/32/562706132.db2.gz HRBJJWSQKAEYJI-OVCLIPMQSA-N 0 2 560.294 6.916 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)Sc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064527799 562707162 /nfs/dbraw/zinc/70/71/62/562707162.db2.gz IYILFJFEHLKVCS-UDWIEESQSA-N 0 2 535.213 6.842 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000064532175 562707435 /nfs/dbraw/zinc/70/74/35/562707435.db2.gz GBTAIXSIJLRXKQ-UFFVCSGVSA-N 0 2 549.786 6.782 1 30 KKEFLN Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(CCNC(O)=NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1 ZINC000066100063 562711182 /nfs/dbraw/zinc/71/11/82/562711182.db2.gz YZAQXCXJBZNAJC-UHFFFAOYSA-N 0 2 570.136 5.975 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2 ZINC000068120105 562715824 /nfs/dbraw/zinc/71/58/24/562715824.db2.gz LQTJPCVWGKNTLZ-UHFFFAOYSA-N 0 2 673.788 6.091 1 30 KKEFLN Cc1ccc(CCc2c(O)c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c(O)c4CCc4ccc(C)cc4)C2=O)C3=O)cc1 ZINC000068250112 562716211 /nfs/dbraw/zinc/71/62/11/562716211.db2.gz KPHBSOQOTONLSS-UHFFFAOYSA-N 0 2 642.704 6.787 1 30 KKEFLN CC(C)(C)C(=O)ONCCCN1c2ncnn2[C@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000072134018 562727078 /nfs/dbraw/zinc/72/70/78/562727078.db2.gz SVHDQSBIHZJOLM-XRKRLSELSA-N 0 2 693.440 7.242 1 30 KKEFLN C=C(C)CC[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)c3c(=O)c4cc(O)c(O)cc4oc31)C2=O)C(=C)C ZINC000084690342 562749554 /nfs/dbraw/zinc/74/95/54/562749554.db2.gz DYLQWQQZNDGATD-IXRBHGNGSA-N 0 2 600.796 8.891 1 30 KKEFLN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cc[nH+]c2-c2ccccc2)c1 ZINC000084731807 562751733 /nfs/dbraw/zinc/75/17/33/562751733.db2.gz VCNPAPVCWXSSPT-UHFFFAOYSA-N 0 2 551.734 6.945 1 30 KKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2cc[nH+]c2-c2ccccc2)c1 ZINC000084731807 562751734 /nfs/dbraw/zinc/75/17/34/562751734.db2.gz VCNPAPVCWXSSPT-UHFFFAOYSA-N 0 2 551.734 6.945 1 30 KKEFLN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC000095538471 562754831 /nfs/dbraw/zinc/75/48/31/562754831.db2.gz PCPQBDFOZPYRAU-QXUSSCGESA-N 0 2 755.913 5.611 1 30 KKEFLN CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC000095538471 562754832 /nfs/dbraw/zinc/75/48/32/562754832.db2.gz PCPQBDFOZPYRAU-QXUSSCGESA-N 0 2 755.913 5.611 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(-c4ccccc4)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(-c4ccccc4)cc3)c2C1=O ZINC000095544804 562757871 /nfs/dbraw/zinc/75/78/71/562757871.db2.gz SGACFBHSEIBVFZ-UHFFFAOYSA-N 0 2 738.792 9.116 1 30 KKEFLN C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(cc1[nH+]ccn13)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000095561306 562763344 /nfs/dbraw/zinc/76/33/44/562763344.db2.gz IXYYAKUGJNYTAY-HHTXIVHBSA-N 0 2 788.968 5.383 1 30 KKEFLN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1ccc3c(c1)c(cc1[nH+]ccn13)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000095561306 562763345 /nfs/dbraw/zinc/76/33/45/562763345.db2.gz IXYYAKUGJNYTAY-HHTXIVHBSA-N 0 2 788.968 5.383 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccn(C(F)(F)F)n1 ZINC000095581714 562772273 /nfs/dbraw/zinc/77/22/73/562772273.db2.gz QMDFUHDUMKMYMA-UHFFFAOYSA-N 0 2 525.921 5.601 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cnn(C(F)F)c1 ZINC000095581619 562772282 /nfs/dbraw/zinc/77/22/82/562772282.db2.gz XOSRQGNGOCJJMT-UHFFFAOYSA-N 0 2 507.931 5.520 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-n1cnc(C(F)(F)F)c1 ZINC000095582272 562772504 /nfs/dbraw/zinc/77/25/04/562772504.db2.gz WCGHHOMMDNXRAM-UHFFFAOYSA-N 0 2 525.921 5.466 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1cc(C(F)(F)F)nn1Cc1ccccc1 ZINC000095582402 562772512 /nfs/dbraw/zinc/77/25/12/562772512.db2.gz DFOSGRGLHFENIB-UHFFFAOYSA-N 0 2 539.948 5.525 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(OC2CCC2)c1 ZINC000095582645 562772632 /nfs/dbraw/zinc/77/26/32/562772632.db2.gz HSIVSRGEKQDBLB-UHFFFAOYSA-N 0 2 540.026 5.650 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nc(C)ns3)cc2C#N)cc1 ZINC000095582750 562772680 /nfs/dbraw/zinc/77/26/80/562772680.db2.gz PPFWFTBRWSIFHW-UHFFFAOYSA-N 0 2 534.545 5.214 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3cc(C#N)ccn3)cc2C#N)cc1 ZINC000095583763 562773022 /nfs/dbraw/zinc/77/30/22/562773022.db2.gz CFRSAHGWEBPTIU-UHFFFAOYSA-N 0 2 538.511 5.320 1 30 KKEFLN COc1cc(C)ccc1Oc1cccc(F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095584363 562773247 /nfs/dbraw/zinc/77/32/47/562773247.db2.gz XZSSZHOMQCRDCQ-UHFFFAOYSA-N 0 2 512.544 5.251 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)cc1C(F)(F)F ZINC000095584512 562773315 /nfs/dbraw/zinc/77/33/15/562773315.db2.gz BRTRPHWSIQPBSR-UHFFFAOYSA-N 0 2 559.473 5.831 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(F)cc1-c1cnn(CC(F)(F)F)c1 ZINC000095585580 562773670 /nfs/dbraw/zinc/77/36/70/562773670.db2.gz JYVXNEDTDXDBFG-UHFFFAOYSA-N 0 2 523.493 5.173 1 30 KKEFLN CC1(C)CCC[C@]2(C)c3cc(O)c(O)c(C4=C5CC(=O)C(=O)C=C5[C@@]5(C)CCCC(C)(C)[C@@H]5C4=O)c3C(=O)C(=O)C12 ZINC000095589486 562774995 /nfs/dbraw/zinc/77/49/95/562774995.db2.gz DBABQMRRAGFTMD-AQEWBBHDSA-N 0 2 558.671 6.694 1 30 KKEFLN CC(C)=CCc1cc2c(cc1O)O[C@](C(=O)c1ccc(O)c(CC=C(C)C)c1)(c1cc(O)c(O)cc1/C=C1\Oc3c(ccc(O)c3CC=C(C)C)C1=O)C2=O ZINC000095618378 562788019 /nfs/dbraw/zinc/78/80/19/562788019.db2.gz MEJLVLSNRYLDSG-ZUGUPQQUSA-N 0 2 742.821 8.710 1 30 endogenous,in-man KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040807 562806325 /nfs/dbraw/zinc/80/63/25/562806325.db2.gz DWQUUYMMSPPQFN-BZKUTMRRSA-N 0 2 587.742 6.814 1 30 KKEFLN O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F ZINC000101486547 562810951 /nfs/dbraw/zinc/81/09/51/562810951.db2.gz ZEKXPGUWZYWSKJ-SAXPKGLRSA-N 0 2 517.573 6.278 1 30 KKEFLN O=C(C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F ZINC000101486547 562810952 /nfs/dbraw/zinc/81/09/52/562810952.db2.gz ZEKXPGUWZYWSKJ-SAXPKGLRSA-N 0 2 517.573 6.278 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)O[C@@H](CO)C1=O ZINC000101515405 562811214 /nfs/dbraw/zinc/81/12/14/562811214.db2.gz XYFKHXMRFZPURY-XXASTYAFSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O ZINC000101515405 562811215 /nfs/dbraw/zinc/81/12/15/562811215.db2.gz XYFKHXMRFZPURY-XXASTYAFSA-N 0 2 500.724 6.064 1 30 KKEFLN Cc1nn(-c2ccccc2)c2nc(-n3[nH]c(=O)c(C#N)c3-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c12 ZINC000103221350 562817467 /nfs/dbraw/zinc/81/74/67/562817467.db2.gz PZDKVZRKHSIUSD-UHFFFAOYSA-N 0 2 538.398 6.115 1 30 KKEFLN CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000118908780 562830822 /nfs/dbraw/zinc/83/08/22/562830822.db2.gz BLDGNBNAKLYLFI-UHFFFAOYSA-N 0 2 539.539 5.351 1 30 KKEFLN C=CCN1Cc2c(NS(=O)(=O)c3ccc(F)cc3)n(-c3ccc(Cl)cc3Cl)nc2C(F)(F)[C@H]1c1ccc(OC)cc1 ZINC000150522948 562843542 /nfs/dbraw/zinc/84/35/42/562843542.db2.gz YOZWBFIKIRKBEJ-AREMUKBSSA-N 0 2 623.484 6.962 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccccc3Cl)c2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342484 562861038 /nfs/dbraw/zinc/86/10/38/562861038.db2.gz OFVKWRCDWGCMMZ-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3ccccc3Cl)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342484 562861039 /nfs/dbraw/zinc/86/10/39/562861039.db2.gz OFVKWRCDWGCMMZ-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342503 562861051 /nfs/dbraw/zinc/86/10/51/562861051.db2.gz ACJVXNYZOOFAEB-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3cccc(Cl)c3)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342503 562861052 /nfs/dbraw/zinc/86/10/52/562861052.db2.gz ACJVXNYZOOFAEB-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN COc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000215512067 562877430 /nfs/dbraw/zinc/87/74/30/562877430.db2.gz NFZXJOSOCGUHFE-UHFFFAOYSA-N 0 2 567.574 6.120 1 30 KKEFLN CC(C)[C@H](c1c(O)c(C(=O)c2ccccc2)c(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O ZINC000473133064 562900323 /nfs/dbraw/zinc/90/03/23/562900323.db2.gz WKFPHDJOQGQWKY-FGZHOGPDSA-N 0 2 702.841 7.546 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706008 562907709 /nfs/dbraw/zinc/90/77/09/562907709.db2.gz KYFAILDZZVRCNT-JTSJOTPCSA-N 0 2 578.614 5.808 1 30 KKEFLN CCC[C@H](CO)[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C1 ZINC000085631399 565164558 /nfs/dbraw/zinc/16/45/58/565164558.db2.gz CBHQGQPKMGUJHJ-OTTIEYJRSA-N 0 2 680.886 6.500 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C1 ZINC000085631399 565164559 /nfs/dbraw/zinc/16/45/59/565164559.db2.gz CBHQGQPKMGUJHJ-OTTIEYJRSA-N 0 2 680.886 6.500 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631408 565164666 /nfs/dbraw/zinc/16/46/66/565164666.db2.gz SCHDZXQVLNJUJM-PZKCWLMOSA-N 0 2 678.914 7.629 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631408 565164669 /nfs/dbraw/zinc/16/46/69/565164669.db2.gz SCHDZXQVLNJUJM-PZKCWLMOSA-N 0 2 678.914 7.629 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@H]1C[C@H](C2(c3cc[nH+]c(N)c3)CCCC2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C=C([O-])[C@H]2C1 ZINC000085631426 565164708 /nfs/dbraw/zinc/16/47/08/565164708.db2.gz ICEULVJLQXXKLX-PCHZCPFXSA-N 0 2 676.898 7.557 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@H]1C[C@H](C2(c3cc[nH+]c(N)c3)CCCC2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@H]2C1 ZINC000085631426 565164710 /nfs/dbraw/zinc/16/47/10/565164710.db2.gz ICEULVJLQXXKLX-PCHZCPFXSA-N 0 2 676.898 7.557 1 30 biogenic,in-vitro KKEFLN C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000103549189 565195763 /nfs/dbraw/zinc/19/57/63/565195763.db2.gz QDKLRKZQSOQWJQ-AXUJFQPTSA-N 0 2 602.812 8.915 1 30 biogenic,in-vitro KKEFLN O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026649194 561808108 /nfs/dbraw/zinc/80/81/08/561808108.db2.gz RSQUCGOTNBPZPO-UHFFFAOYSA-N 0 2 601.728 6.692 1 30 KKEFLN CC1(C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@H](CC[NH+]4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000028568862 561937506 /nfs/dbraw/zinc/93/75/06/561937506.db2.gz NLJIRQSWGBPYHN-HHHXNRCGSA-N 0 2 681.881 6.210 1 30 KKEFLN CC1(C)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+]4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000028569932 561938466 /nfs/dbraw/zinc/93/84/66/561938466.db2.gz NLJIRQSWGBPYHN-MHZLTWQESA-N 0 2 681.881 6.210 1 30 KKEFLN CC(C)(O)CC[C@@H]1C[C@@]1(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000028817355 561964733 /nfs/dbraw/zinc/96/47/33/561964733.db2.gz RIMSMYSLMUJKCU-JTCAXSLWSA-N 0 2 606.688 6.768 1 30 KKEFLN N#Cc1c(=O)[nH]c(-c2cc(Cl)cc(CNC(=O)C3CCCCC3)c2O)cc1-c1cc(C(F)(F)F)ccc1Cl ZINC000028821577 561966383 /nfs/dbraw/zinc/96/63/83/561966383.db2.gz GQDRYADBJIAZGH-UHFFFAOYSA-N 0 2 564.391 6.808 1 30 KKEFLN COC1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1 ZINC000028821583 561966441 /nfs/dbraw/zinc/96/64/41/561966441.db2.gz PCMHZCSKRGSJMA-UHFFFAOYSA-N 0 2 608.444 7.188 1 30 KKEFLN CN1C/C(=C\c2ccc(O)c(Br)c2)C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C1 ZINC000029051793 561994461 /nfs/dbraw/zinc/99/44/61/561994461.db2.gz XPAVDMZYRDQBEQ-PCSLFHOQSA-N 0 2 558.064 5.367 1 30 KKEFLN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@@H](C)C[C@@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393102 562017911 /nfs/dbraw/zinc/01/79/11/562017911.db2.gz ARTZAZZWCMQIGK-WCHJYYNSSA-N 0 2 550.624 6.895 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000038344913 562070905 /nfs/dbraw/zinc/07/09/05/562070905.db2.gz ITUNKTMUTPSWTP-WJOKGBTCSA-N 0 2 597.803 6.725 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000038344913 562070906 /nfs/dbraw/zinc/07/09/06/562070906.db2.gz ITUNKTMUTPSWTP-WJOKGBTCSA-N 0 2 597.803 6.725 1 30 KKEFLN CC(C)=CCCC1=C(O)c2c(O)c3c(O)cc(C)c(O)c3cc2C(CCC=C(C)C)(CCC=C(C)C)C1=O ZINC000100003100 560053907 /nfs/dbraw/zinc/05/39/07/560053907.db2.gz CLWHMYWXPMFWGA-UHFFFAOYSA-N 0 2 518.694 8.750 1 30 biogenic,in-vitro KKEFLN C=CC(C)(C)c1c(=O)cc(O)c2c(O)c(O)c(-c3cc(O)c(O)c(CC=C(C)C)c3CC=C(C)C)oc1-2 ZINC000013379920 560215804 /nfs/dbraw/zinc/21/58/04/560215804.db2.gz HHTKCKAMIUFCSO-UHFFFAOYSA-N 0 2 506.595 6.469 1 30 biogenic,in-vitro KKEFLN CCCCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043307797 562647619 /nfs/dbraw/zinc/64/76/19/562647619.db2.gz UNUBDDZQLVZLDM-UHFFFAOYSA-N 0 2 541.676 8.138 1 30 KKEFLN C=CCCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCCC=C)c(OC)c3)[C@H](CO)O4)c(OCCC=C)c(O)c-2c(=O)c1 ZINC000049694908 562670017 /nfs/dbraw/zinc/67/00/17/562670017.db2.gz IXTZCPVNWWTXTH-HJIQQCSTSA-N 0 2 642.701 6.912 1 30 KKEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCC=C)c(OC)c3)[C@@H](CO)O4)c(OCC=C)c(O)c-2c(=O)c1 ZINC000049695275 562670349 /nfs/dbraw/zinc/67/03/49/562670349.db2.gz KDXYXPWYWXCHPO-QLWXXVCSSA-N 0 2 600.620 5.742 1 30 KKEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCC=C)c(OC)c3)[C@@H](CO)O4)c(OCC=C)c(O)c-2c(=O)c1 ZINC000049695276 562670378 /nfs/dbraw/zinc/67/03/78/562670378.db2.gz KDXYXPWYWXCHPO-PPTMTGTBSA-N 0 2 600.620 5.742 1 30 KKEFLN Cc1cccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5cccc(C)c5)[nH]4)cc3)[nH]c(=O)c2C#N)c1 ZINC000049745607 562673959 /nfs/dbraw/zinc/67/39/59/562673959.db2.gz AGCNCYMMSDRCPW-RUZDIDTESA-N 0 2 588.718 5.976 1 30 KKEFLN C[N@H+]1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 ZINC000049767186 562677422 /nfs/dbraw/zinc/67/74/22/562677422.db2.gz LSNXVDANKZNQHX-KQFQCMSKSA-N 0 2 576.549 5.898 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000053275921 562696984 /nfs/dbraw/zinc/69/69/84/562696984.db2.gz VJKGLRDLUQSADW-LJAQVGFWSA-N 0 2 586.732 5.761 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000053275921 562696985 /nfs/dbraw/zinc/69/69/85/562696985.db2.gz VJKGLRDLUQSADW-LJAQVGFWSA-N 0 2 586.732 5.761 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)S(=O)(=O)c1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064503831 562706111 /nfs/dbraw/zinc/70/61/11/562706111.db2.gz NQOLFPUTUXFCGG-RIYZIHGNSA-N 0 2 578.265 5.456 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)Sc1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064510293 562706116 /nfs/dbraw/zinc/70/61/16/562706116.db2.gz YTTRDZUVKDVJFP-RIYZIHGNSA-N 0 2 546.267 6.775 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064504063 562706125 /nfs/dbraw/zinc/70/61/25/562706125.db2.gz YUGGZMSLOCNYCK-OVCLIPMQSA-N 0 2 592.292 5.597 1 30 KKEFLN NC(=O)c1ccc(C(F)(F)F)cc1N1CCc2nc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2C1 ZINC000066033009 562709156 /nfs/dbraw/zinc/70/91/56/562709156.db2.gz IQBNYYCGZHTSAZ-UHFFFAOYSA-N 0 2 618.503 5.084 1 30 KKEFLN COc1ccc(C=CC(=O)COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)cc1Br ZINC000072118825 562723625 /nfs/dbraw/zinc/72/36/25/562723625.db2.gz BQGHYRKPOIYPMQ-QHHAFSJGSA-N 0 2 539.334 5.009 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2 ZINC000072122109 562724426 /nfs/dbraw/zinc/72/44/26/562724426.db2.gz BHZQADXHKGWFSX-UHFFFAOYSA-N 0 2 641.790 6.690 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc1C)C2 ZINC000072123760 562724949 /nfs/dbraw/zinc/72/49/49/562724949.db2.gz FIJIVZIKFVDSEW-UHFFFAOYSA-N 0 2 681.733 7.092 1 30 KKEFLN O=C(/C=C/c1ccccc1-c1ccccc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1O)c1ccc(OCc2ccccc2)cc1O ZINC000072129937 562726604 /nfs/dbraw/zinc/72/66/04/562726604.db2.gz ZOTYIUGPGKYMHI-FQHZWJPGSA-N 0 2 658.750 9.715 1 30 KKEFLN C=C(C)[C@@H]1CC[C@]2([C@H](O)c3[nH]nc(C(=O)OCC)c3C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000072178919 562732186 /nfs/dbraw/zinc/73/21/86/562732186.db2.gz NJEBSYCKYICSGC-IVFDAJIHSA-N 0 2 680.927 7.761 1 30 KKEFLN Cc1cc(C)c2c(n1)S(=O)(=O)N(CCC[NH+]1CCN(c3cccc(Cl)c3)CC1)C(C(=O)c1ccc(Br)cc1)=C2[O-] ZINC000082178787 562741813 /nfs/dbraw/zinc/74/18/13/562741813.db2.gz TZLQULPAGOCZCF-UHFFFAOYSA-N 0 2 646.007 5.440 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1 ZINC000095584881 562773380 /nfs/dbraw/zinc/77/33/80/562773380.db2.gz ZNBJMQILIBZGMI-UHFFFAOYSA-N 0 2 518.407 5.559 1 30 KKEFLN Cc1cc(C(F)(F)F)nn1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(C(C)C)c1 ZINC000095580789 562771916 /nfs/dbraw/zinc/77/19/16/562771916.db2.gz OICHSSVFKOAHEK-UHFFFAOYSA-N 0 2 547.584 6.244 1 30 KKEFLN COCc1cccc(-c2cc(Oc3ccc(S(=O)(=O)Nc4ncc(F)s4)cc3C#N)ccc2Cl)c1 ZINC000095582430 562772528 /nfs/dbraw/zinc/77/25/28/562772528.db2.gz BNUFUFJBHRSADO-UHFFFAOYSA-N 0 2 530.002 6.214 1 30 KKEFLN CCCCCCCCC(=O)c1c(O)cc(CCCCCC(=O)Nc2c(=O)[nH]c3cssc2-3)oc1=O ZINC000095582781 562772706 /nfs/dbraw/zinc/77/27/06/562772706.db2.gz ZCYWCESWSLISBU-UHFFFAOYSA-N 0 2 520.673 5.936 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(I)s2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1 ZINC000095582859 562772741 /nfs/dbraw/zinc/77/27/41/562772741.db2.gz GRFGLHKHXRBILL-UHFFFAOYSA-N 0 2 583.820 5.256 1 30 KKEFLN Cc1cccc(-c2ccc(OC(C)C)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095583309 562772856 /nfs/dbraw/zinc/77/28/56/562772856.db2.gz HJUIQTHPSBPPAI-UHFFFAOYSA-N 0 2 506.609 5.766 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C(F)F ZINC000095583582 562772943 /nfs/dbraw/zinc/77/29/43/562772943.db2.gz LYMTWRYGVDNYCT-UHFFFAOYSA-N 0 2 542.376 6.173 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n(CCCF)n2)cc1F ZINC000095583725 562773027 /nfs/dbraw/zinc/77/30/27/562773027.db2.gz WEROWXNEDZJHNL-UHFFFAOYSA-N 0 2 569.537 5.989 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncc1 ZINC000095584842 562773386 /nfs/dbraw/zinc/77/33/86/562773386.db2.gz NBVRFUSUMNIVMI-UHFFFAOYSA-N 0 2 503.487 5.084 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(-c2ccc(Cl)cc2)nn1CC(F)(F)F ZINC000095585046 562773435 /nfs/dbraw/zinc/77/34/35/562773435.db2.gz AJNKFTROQHHSJA-UHFFFAOYSA-N 0 2 539.948 5.687 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(-c2ccccc2F)nn1CC(F)(F)F ZINC000095585298 562773570 /nfs/dbraw/zinc/77/35/70/562773570.db2.gz AYPKMMNBXYLPJY-UHFFFAOYSA-N 0 2 523.493 5.173 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F ZINC000095585768 562773709 /nfs/dbraw/zinc/77/37/09/562773709.db2.gz QZWBIGCCTOIIPA-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN [O-][n+]1ccc(C[C@H](c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccc(OC(F)F)c(OC3CC3)c2)cc1 ZINC000095607268 562782678 /nfs/dbraw/zinc/78/26/78/562782678.db2.gz MAPDIHNVSBQMEP-HNNXBMFYSA-N 0 2 570.458 5.606 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100014502 562806119 /nfs/dbraw/zinc/80/61/19/562806119.db2.gz NBPXCYKNOJWAMV-NEEKEDPPSA-N 0 2 559.688 6.178 1 30 KKEFLN CC(C)=CC[C@H](O)/C(C)=C/C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000102779958 562813290 /nfs/dbraw/zinc/81/32/90/562813290.db2.gz ONKOOMBIYOLKEL-MCDUMTBSSA-N 0 2 618.811 8.030 1 30 KKEFLN COc1cc(O)c([C@@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc(O)c32)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000103298370 562824767 /nfs/dbraw/zinc/82/47/67/562824767.db2.gz OACOFTWOXMNEJW-JIFSDZCSSA-N 0 2 538.552 5.882 1 30 KKEFLN CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O ZINC000141773989 562833757 /nfs/dbraw/zinc/83/37/57/562833757.db2.gz SHMFYCDOFAMMTB-RTBURBONSA-N 0 2 632.794 7.412 1 30 KKEFLN N#Cc1c(=O)nc(SCc2ccc(CSc3nc(-c4ccc(Br)cc4)c(C#N)c(=O)[nH]3)cc2)[nH]c1-c1ccc(Br)cc1 ZINC000150557466 562844778 /nfs/dbraw/zinc/84/47/78/562844778.db2.gz RDISRKWILNSFBY-HSZRJFAPSA-N 0 2 718.456 6.884 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccccc2Cl)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169337165 562859935 /nfs/dbraw/zinc/85/99/35/562859935.db2.gz WOPVDXKRTZIBFV-OAFMDPJFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccccc2Cl)=C2C(=O)OC(CO)C2=O)c1 ZINC000169337165 562859936 /nfs/dbraw/zinc/85/99/36/562859936.db2.gz WOPVDXKRTZIBFV-OAFMDPJFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccccc2Cl)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169337166 562859960 /nfs/dbraw/zinc/85/99/60/562859960.db2.gz WOPVDXKRTZIBFV-XBKCOONKSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccccc2Cl)=C2C(=O)OC(CO)C2=O)c1 ZINC000169337166 562859961 /nfs/dbraw/zinc/85/99/61/562859961.db2.gz WOPVDXKRTZIBFV-XBKCOONKSA-N 0 2 534.052 5.471 1 30 KKEFLN O=C(C1=C(c2ccc(O)c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)OC1=O)c1ccc(O)cc1 ZINC000473129588 562900034 /nfs/dbraw/zinc/90/00/34/562900034.db2.gz HTBCRYHJNSPMMA-JMIUGGIZSA-N 0 2 558.178 5.563 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706006 562907746 /nfs/dbraw/zinc/90/77/46/562907746.db2.gz KYFAILDZZVRCNT-DLFZDVPBSA-N 0 2 578.614 5.808 1 30 KKEFLN COc1c(Br)cc(C/C(=N\O)C(=O)NCCCCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br ZINC000653746387 562910358 /nfs/dbraw/zinc/91/03/58/562910358.db2.gz CIJVREWYNWTTCW-YMQWWVFYSA-N 0 2 800.137 5.602 1 30 KKEFLN C=C(C)CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000100878789 574412577 /nfs/dbraw/zinc/41/25/77/574412577.db2.gz ZLMZRAYSIVLUPA-SMDXAGPFSA-N 0 2 602.812 8.915 1 30 endogenous,in-man KKEFLN CC(C)[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761704 561727996 /nfs/dbraw/zinc/72/79/96/561727996.db2.gz IEBXGLCCSIIGCP-RUZDIDTESA-N 0 2 506.624 5.465 1 30 KKEFLN CCCCc1nc(SC)c(C(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026470082 561790278 /nfs/dbraw/zinc/79/02/78/561790278.db2.gz DKMNKBRUWAWBHQ-UHFFFAOYSA-N 0 2 600.807 6.221 1 30 KKEFLN CCCc1nc(SC)c(C(=O)C[S@](=O)c2ccc(C)cc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026575916 561799675 /nfs/dbraw/zinc/79/96/75/561799675.db2.gz RKKWEVKPXLNHLE-QSCHNALKSA-N 0 2 714.935 6.964 1 30 KKEFLN CCc1nc(SC)c(C(=O)C[S@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577567 561801869 /nfs/dbraw/zinc/80/18/69/561801869.db2.gz STIORDPFHFJQIX-YACUFSJGSA-N 0 2 686.881 6.266 1 30 KKEFLN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O ZINC000026742174 561818322 /nfs/dbraw/zinc/81/83/22/561818322.db2.gz IHWKMPCGSBTHSP-QGZVFWFLSA-N 0 2 547.282 7.953 1 30 KKEFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1-c1ccccc1)C(=O)[O-] ZINC000027520331 561863507 /nfs/dbraw/zinc/86/35/07/561863507.db2.gz DGRIIWOHDOZOIX-NDEPHWFRSA-N 0 2 539.661 5.018 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000027992095 561893221 /nfs/dbraw/zinc/89/32/21/561893221.db2.gz ICRXSNRCLLYTDN-LJAQVGFWSA-N 0 2 585.748 5.794 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000027992095 561893222 /nfs/dbraw/zinc/89/32/22/561893222.db2.gz ICRXSNRCLLYTDN-LJAQVGFWSA-N 0 2 585.748 5.794 1 30 KKEFLN CCC[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)Cn3cc[nH+]c3)cc2C(C)(C)C)=C([O-])O1 ZINC000038155904 562068064 /nfs/dbraw/zinc/06/80/64/562068064.db2.gz GNVVNACOYGNAQL-WJOKGBTCSA-N 0 2 614.786 6.541 1 30 KKEFLN CCC[C@@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(OS(=O)(=O)Cn3cc[nH+]c3)cc2C(C)(C)C)C(=O)O1 ZINC000038155904 562068066 /nfs/dbraw/zinc/06/80/66/562068066.db2.gz GNVVNACOYGNAQL-WJOKGBTCSA-N 0 2 614.786 6.541 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155929 562068287 /nfs/dbraw/zinc/06/82/87/562068287.db2.gz NMNUSDPHNBDRPV-HKBQPEDESA-N 0 2 614.786 6.397 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155929 562068289 /nfs/dbraw/zinc/06/82/89/562068289.db2.gz NMNUSDPHNBDRPV-HKBQPEDESA-N 0 2 614.786 6.397 1 30 KKEFLN C/C(=N/OC(=O)c1ccco1)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000040380676 562073540 /nfs/dbraw/zinc/07/35/40/562073540.db2.gz LZXHRYPCTAIORT-DRDOLEHLSA-N 0 2 510.299 6.947 1 30 KKEFLN CCCCCC[C@H]1CC#C[C@H](c2ccccc2CCC(C)C)c2cc(O)c(OC)cc2CCC(=O)[C@@H](O)C1=O ZINC000085631588 560067776 /nfs/dbraw/zinc/06/77/76/560067776.db2.gz QUACVRRBSTZGBI-JRIPWJPVSA-N 0 2 532.721 6.547 1 30 biogenic,in-vitro KKEFLN CCCCCC[C@H]1CC#C[C@H](c2ccccc2CCC(C)C)c2cc(O)c(OC)cc2CCC(=O)C(O)C1=O ZINC000085631588 560067778 /nfs/dbraw/zinc/06/77/78/560067778.db2.gz QUACVRRBSTZGBI-JRIPWJPVSA-N 0 2 532.721 6.547 1 30 biogenic,in-vitro KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2 ZINC000043199976 562646848 /nfs/dbraw/zinc/64/68/48/562646848.db2.gz GZUJZKPLOOONAG-UHFFFAOYSA-N 0 2 627.763 6.382 1 30 KKEFLN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])Oc1cccc(Cn2cc[nH+]c2)c1)OC ZINC000043692936 562650782 /nfs/dbraw/zinc/65/07/82/562650782.db2.gz KWMKPLNVGZLOFX-PMERELPUSA-N 0 2 566.720 7.940 1 30 KKEFLN Cc1cn(Cc2ccc3ccccc3c2)c2c1cc(F)cc2C=CC(=O)NS(=O)(=O)c1cccs1 ZINC000045245707 562659759 /nfs/dbraw/zinc/65/97/59/562659759.db2.gz RLAXHQZRRNURQB-ZHACJKMWSA-N 0 2 504.608 6.710 1 30 KKEFLN CCCCCCCCCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049695444 562670564 /nfs/dbraw/zinc/67/05/64/562670564.db2.gz MNQUTDGBKAHGPH-UHFFFAOYSA-N 0 2 627.798 6.847 1 30 KKEFLN Cc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(C)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049746977 562674664 /nfs/dbraw/zinc/67/46/64/562674664.db2.gz YJZMVOMLUFBCLI-VWLOTQADSA-N 0 2 588.718 5.976 1 30 KKEFLN C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(O)c2c(=O)cc(O)cc-2o1 ZINC000049777776 562680534 /nfs/dbraw/zinc/68/05/34/562680534.db2.gz LKPWVASVMKRNQW-VUXXZOQTSA-N 0 2 600.708 6.074 1 30 KKEFLN C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c(O)cc(O)cc2o1 ZINC000049777776 562680535 /nfs/dbraw/zinc/68/05/35/562680535.db2.gz LKPWVASVMKRNQW-VUXXZOQTSA-N 0 2 600.708 6.074 1 30 KKEFLN CCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)C(=O)C1 ZINC000049783751 562683201 /nfs/dbraw/zinc/68/32/01/562683201.db2.gz RTRJFJRNKWSCGO-UHFFFAOYSA-N 0 2 540.749 6.462 1 30 KKEFLN CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2[nH+]cc(C)c(OC)c2C)c2ccccc12)[C@H](O)C[P@@](=O)([O-])O ZINC000049952180 562695722 /nfs/dbraw/zinc/69/57/22/562695722.db2.gz FKYOZMBAGVEVPL-HJIQQCSTSA-N 0 2 671.860 7.757 1 30 KKEFLN CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2[nH+]cc(C)c(OC)c2C)c2ccccc12)[C@H](O)C[P@](=O)([O-])O ZINC000049952180 562695723 /nfs/dbraw/zinc/69/57/23/562695723.db2.gz FKYOZMBAGVEVPL-HJIQQCSTSA-N 0 2 671.860 7.757 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O ZINC000064235621 562704598 /nfs/dbraw/zinc/70/45/98/562704598.db2.gz IVBKZDLBSIWCDU-UHFFFAOYSA-N 0 2 614.650 6.171 1 30 KKEFLN O=C(/C(=C\c1cc(Cl)c(O)c(Cl)c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064504060 562706123 /nfs/dbraw/zinc/70/61/23/562706123.db2.gz XEPQZOJCZZWNSW-RGVLZGJSSA-N 0 2 605.131 7.063 1 30 KKEFLN O=C(/C(=C\c1ccc([N+](=O)[O-])c(O)c1)SCc1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064504042 562706145 /nfs/dbraw/zinc/70/61/45/562706145.db2.gz VPHWXKCXMHYVLX-OVCLIPMQSA-N 0 2 560.294 6.916 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c4cc(Cl)cc(Cl)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066103443 562711543 /nfs/dbraw/zinc/71/15/43/562711543.db2.gz RGHPRBVJEZAKFE-UHFFFAOYSA-N 0 2 590.554 6.320 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccc5ccccc5c4)CC3)cc1C)C2 ZINC000068120107 562715798 /nfs/dbraw/zinc/71/57/98/562715798.db2.gz IZGHIQSBSUJNDS-UHFFFAOYSA-N 0 2 663.796 7.227 1 30 KKEFLN CC(C)(C)C(=O)ONCCCN1c2ncnn2[C@@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000072134019 562727101 /nfs/dbraw/zinc/72/71/01/562727101.db2.gz SVHDQSBIHZJOLM-LMSSTIIKSA-N 0 2 693.440 7.242 1 30 KKEFLN O=C(Cc1cc(F)cc(F)c1)N[C@@H](CS)C(=O)Nc1ccc(-c2cn3c(n2)sc2c3CC[N@@H+](Cc3ccccc3)C2)cc1 ZINC000082154086 562740280 /nfs/dbraw/zinc/74/02/80/562740280.db2.gz NBIVZNXQDICYHK-MHZLTWQESA-N 0 2 617.747 5.495 1 30 KKEFLN Cc1cc(CC2(NC(O)=NS(=O)(=O)c3ccccc3Cl)CC2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O ZINC000095547766 562758840 /nfs/dbraw/zinc/75/88/40/562758840.db2.gz LKOISZAXLYFGBX-UHFFFAOYSA-N 0 2 757.109 7.207 1 30 KKEFLN COc1cc(CC=Cc2ccccc2C=CC(=O)NS(=O)(=O)c2cccs2)ccc1OCCn1cc2ccccc2c1C#N ZINC000095555082 562761468 /nfs/dbraw/zinc/76/14/68/562761468.db2.gz VPTIIMVBILWEMO-IKSXBEDHSA-N 0 2 623.756 7.277 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CC(F)(F)F ZINC000095581346 562772113 /nfs/dbraw/zinc/77/21/13/562772113.db2.gz DBOWZJFLOZODPN-UHFFFAOYSA-N 0 2 539.948 5.687 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(F)c1 ZINC000095581406 562772195 /nfs/dbraw/zinc/77/21/95/562772195.db2.gz NSVSNSUUQSOAEJ-UHFFFAOYSA-N 0 2 537.520 5.649 1 30 KKEFLN N#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1 ZINC000095583116 562772821 /nfs/dbraw/zinc/77/28/21/562772821.db2.gz BIZLHSRXDPDCAL-UHFFFAOYSA-N 0 2 555.922 5.876 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(F)(F)C1 ZINC000095583426 562772929 /nfs/dbraw/zinc/77/29/29/562772929.db2.gz APDCFTNIPUXGNF-UHFFFAOYSA-N 0 2 510.975 5.102 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1F ZINC000095584511 562773280 /nfs/dbraw/zinc/77/32/80/562773280.db2.gz MPXZJQBETISWCJ-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1cnn(CC(F)(F)F)c1 ZINC000095584972 562773439 /nfs/dbraw/zinc/77/34/39/562773439.db2.gz RDRMMVKUWBEORA-UHFFFAOYSA-N 0 2 523.493 5.173 1 30 KKEFLN CCCCCCCCCCCCCC(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000095596754 562777058 /nfs/dbraw/zinc/77/70/58/562777058.db2.gz VPYJEILNNUZOBL-UHFFFAOYSA-N 0 2 604.792 6.276 1 30 KKEFLN [O-][n+]1ccc(C[C@H](c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1 ZINC000095607256 562782667 /nfs/dbraw/zinc/78/26/67/562782667.db2.gz YWUCPUGCBMHGBJ-INIZCTEOSA-N 0 2 584.485 5.996 1 30 KKEFLN CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095609852 562784034 /nfs/dbraw/zinc/78/40/34/562784034.db2.gz ZCRUYRUPUFJGNS-AZEKOWBBSA-N 0 2 805.649 5.683 1 30 KKEFLN C=CCOC1CCC(n2c3ncnn3c(CCC)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2=O)CC1 ZINC000096178269 562792556 /nfs/dbraw/zinc/79/25/56/562792556.db2.gz UBEDZVNNLJWBNV-UHFFFAOYSA-N 0 2 566.662 5.131 1 30 KKEFLN COc1cc(C=CC(=O)C(=NNc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O ZINC000096922548 562801842 /nfs/dbraw/zinc/80/18/42/562801842.db2.gz UNANLIWUGYQFDR-GJFRSGORSA-N 0 2 632.651 6.061 1 30 KKEFLN COc1ccc(NS(=O)(=O)c2ccc(NN=C(C(=O)C=Cc3ccc(O)c(OC)c3)C(=O)C=Cc3ccc(O)c(OC)c3)cc2)nn1 ZINC000096927058 562802491 /nfs/dbraw/zinc/80/24/91/562802491.db2.gz HGTJGLIEVTZZHD-CVPGTKIHSA-N 0 2 659.677 5.564 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040609 562806339 /nfs/dbraw/zinc/80/63/39/562806339.db2.gz DNBXWLQLYIKUPU-NYDCQLBNSA-N 0 2 577.747 6.525 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040797 562806356 /nfs/dbraw/zinc/80/63/56/562806356.db2.gz DWQUUYMMSPPQFN-NDKRRWIDSA-N 0 2 587.742 6.814 1 30 KKEFLN C=C(C)[C@@H](O)C[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000102080920 562812693 /nfs/dbraw/zinc/81/26/93/562812693.db2.gz DIAUICLIYKIHDM-RBHLOURXSA-N 0 2 618.811 7.885 1 30 KKEFLN C/C(=N\n1c(/N=C/c2ccccc2Cl)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103215652 562817100 /nfs/dbraw/zinc/81/71/00/562817100.db2.gz GJFPAYUILQGNFV-ZTYKHXBDSA-N 0 2 531.963 5.517 1 30 KKEFLN O=C(/C=C/c1ccccc1)c1c(O)cc2c(c1O)[C@@H]1C[C@@H](CCCC(=O)O2)O[C@@](O)(CCc2ccccc2)C1 ZINC000103241700 562819592 /nfs/dbraw/zinc/81/95/92/562819592.db2.gz XUPSIOJNQXRYAI-MYXKZYMXSA-N 0 2 528.601 5.667 1 30 KKEFLN O=[N+]([O-])c1cc(C(F)(F)F)c(Oc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000103295663 562824500 /nfs/dbraw/zinc/82/45/00/562824500.db2.gz BRJZBHOWDZWQEQ-UHFFFAOYSA-N 0 2 590.742 8.144 1 30 KKEFLN CC(C)(C)OC(=O)N(Cc1cn(Cc2ccc(C#N)cc2)c[nH+]1)c1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N ZINC000653788941 562912554 /nfs/dbraw/zinc/91/25/54/562912554.db2.gz GTSDCDBHALJEJN-UHFFFAOYSA-N 0 2 574.062 6.697 1 30 KKEFLN COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@H](Cc3cc[nH+]c(N)c3)C[C@H]([C@H](CO)CCC3CCCCC3)C[C@H]1C([O-])=CC(=O)CC2 ZINC000085631475 565164547 /nfs/dbraw/zinc/16/45/47/565164547.db2.gz MTUGHCMJUFRSPW-BBTBSKKISA-N 0 2 690.925 7.848 1 30 biogenic,in-vitro KKEFLN COc1cc2c(cc1O)[C@@H](c1ccccc1)C#C[C@@H]1C[C@H](Cc3cc[nH+]c(N)c3)C[C@H]([C@H](CO)CCC3CCCCC3)C[C@H]1C(=O)C=C([O-])CC2 ZINC000085631475 565164549 /nfs/dbraw/zinc/16/45/49/565164549.db2.gz MTUGHCMJUFRSPW-BBTBSKKISA-N 0 2 690.925 7.848 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@H]1C[C@H](Cc2cc[nH+]c(N)c2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C=C([O-])[C@H]2C1 ZINC000085631432 565164565 /nfs/dbraw/zinc/16/45/65/565164565.db2.gz ZFYUMAARPRJLMM-AMIKGSJDSA-N 0 2 622.806 6.288 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@H]1C[C@H](Cc2cc[nH+]c(N)c2)C[C@@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=CC(=O)[C@H]2C1 ZINC000085631432 565164566 /nfs/dbraw/zinc/16/45/66/565164566.db2.gz ZFYUMAARPRJLMM-AMIKGSJDSA-N 0 2 622.806 6.288 1 30 biogenic,in-vitro KKEFLN CCC[C@@]12C[C@H](CCC=C(C)C)[C@@](C)(CC/C=C(\C)CC)[C@@](CCC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000100003112 565190961 /nfs/dbraw/zinc/19/09/61/565190961.db2.gz BULCVIJRINFIFG-IHRIDVHVSA-N 0 2 618.855 9.673 1 30 biogenic,in-vitro KKEFLN CCCCc1nc(SC)c(C(=O)C[S@@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578448 561803451 /nfs/dbraw/zinc/80/34/51/561803451.db2.gz BBLPFWTZFNLAID-DYVQZXGMSA-N 0 2 714.935 7.046 1 30 KKEFLN O=c1c(/C=N/OCCCCCO/N=C/c2cc(Br)c(O)c(Br)c2)coc2c(Cl)cc(Cl)cc12 ZINC000026995826 561833297 /nfs/dbraw/zinc/83/32/97/561833297.db2.gz IKVWNSIHUKQMGJ-ILLNUACUSA-N 0 2 621.109 6.902 1 30 KKEFLN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCCCC2 ZINC000027411630 561856383 /nfs/dbraw/zinc/85/63/83/561856383.db2.gz QWFUVXWNTBYMHA-DEOSSOPVSA-N 0 2 520.651 5.999 1 30 KKEFLN COc1cc2cc(C=CC(=O)c3ccc(NC(O)=NS(=O)(=O)c4ccc(C)cc4)cc3)c(Cl)nc2cc1OC ZINC000028712230 561952837 /nfs/dbraw/zinc/95/28/37/561952837.db2.gz WQQBQLFPEIWZGR-MDWZMJQESA-N 0 2 566.035 5.825 1 30 KKEFLN Cc1cc(NC(=O)c2cc(I)c(O)c(I)c2)c(Cl)cc1[C@@H](C#N)c1ccc(Cl)cc1 ZINC000029560812 562033051 /nfs/dbraw/zinc/03/30/51/562033051.db2.gz BUNHHSWWBFRUQB-INIZCTEOSA-N 0 2 663.080 7.124 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COCc1cccc(OC)c1)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000036175961 562049104 /nfs/dbraw/zinc/04/91/04/562049104.db2.gz CTKAZXWKMOZQIA-HKBQPEDESA-N 0 2 568.755 7.720 1 30 KKEFLN CCCCCCCCCCCCCCO[C@H](COCc1cccc(OC)c1)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000036175965 562049159 /nfs/dbraw/zinc/04/91/59/562049159.db2.gz CTKAZXWKMOZQIA-WJOKGBTCSA-N 0 2 568.755 7.720 1 30 KKEFLN C/C(=N/OC(=O)c1ccco1)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000040380675 562073542 /nfs/dbraw/zinc/07/35/42/562073542.db2.gz LZXHRYPCTAIORT-SFDMCBSFSA-N 0 2 510.299 6.947 1 30 KKEFLN CC(C)=CC[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)CC=C(C)C ZINC000100003454 560053901 /nfs/dbraw/zinc/05/39/01/560053901.db2.gz SJCWJDOHLIPCTA-XOLMOZOESA-N 0 2 588.785 8.669 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631509 560067987 /nfs/dbraw/zinc/06/79/87/560067987.db2.gz LKNBMFLBLNMHDO-LMHORSJPSA-N 0 2 592.780 7.069 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631509 560067989 /nfs/dbraw/zinc/06/79/89/560067989.db2.gz LKNBMFLBLNMHDO-LMHORSJPSA-N 0 2 592.780 7.069 1 30 biogenic,in-vitro KKEFLN CCCCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000043663868 562650673 /nfs/dbraw/zinc/65/06/73/562650673.db2.gz URWOQBMNDYUESB-UHFFFAOYSA-N 0 2 502.493 8.291 1 30 KKEFLN 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)C1(C)C ZINC000044307827 562654108 /nfs/dbraw/zinc/65/41/08/562654108.db2.gz KRJWRFOMKSOZGO-VDRLLVQDSA-N 0 2 602.812 9.059 1 30 KKEFLN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5-c5cccc(C)c5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044352041 562654985 /nfs/dbraw/zinc/65/49/85/562654985.db2.gz MGRBNVVLCRNETE-XIABGODOSA-N 0 2 593.856 8.883 1 30 KKEFLN CCCCCCCCCCCCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049708981 562671166 /nfs/dbraw/zinc/67/11/66/562671166.db2.gz RSIDTFBWYREXRZ-UHFFFAOYSA-N 0 2 543.680 6.353 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@@H](O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049780436 562681736 /nfs/dbraw/zinc/68/17/36/562681736.db2.gz LVNKBVBEDBVHKZ-ISCJKCTNSA-N 0 2 604.740 5.658 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@@H](O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049780436 562681737 /nfs/dbraw/zinc/68/17/37/562681737.db2.gz LVNKBVBEDBVHKZ-ISCJKCTNSA-N 0 2 604.740 5.658 1 30 KKEFLN COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1-c1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O ZINC000049781264 562682865 /nfs/dbraw/zinc/68/28/65/562682865.db2.gz BQGOVJMZDKYFAT-JLYPQOKGSA-N 0 2 524.525 5.682 1 30 KKEFLN CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)[C@]12O[C@H]1C[C@@H](OC(=O)O)[C@@H](C)C2=O)OC ZINC000071294873 562717043 /nfs/dbraw/zinc/71/70/43/562717043.db2.gz SSZCSNIROXBDNA-OQJZQNPFSA-N 0 2 528.086 5.479 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2 ZINC000072122098 562724383 /nfs/dbraw/zinc/72/43/83/562724383.db2.gz UCVTWXSYIUJCNM-UHFFFAOYSA-N 0 2 682.626 7.380 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2 ZINC000072123653 562724751 /nfs/dbraw/zinc/72/47/51/562724751.db2.gz PCLWJUJMRVQZIB-UHFFFAOYSA-N 0 2 648.181 6.727 1 30 KKEFLN CCc1cc(C=CC(=O)c2ccccc2NC(O)=NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC ZINC000073223087 562736405 /nfs/dbraw/zinc/73/64/05/562736405.db2.gz PEVLZRVQIKDLBF-NTCAYCPXSA-N 0 2 508.596 5.186 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000073224081 562736551 /nfs/dbraw/zinc/73/65/51/562736551.db2.gz ZMSZFIAGWBBDFC-VHEBQXMUSA-N 0 2 520.610 6.912 1 30 KKEFLN C=C(C)CC[C@@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(c3oc4cc(O)c(O)cc4c(=O)c3C1=O)C2=O)C(=C)C ZINC000084690341 562749572 /nfs/dbraw/zinc/74/95/72/562749572.db2.gz GNNBHBRZPVSHKB-RPZPAPKLSA-N 0 2 600.796 8.891 1 30 KKEFLN O=C(/C(=C\c1cc(I)c(O)c(I)c1)SCc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000095615541 562787360 /nfs/dbraw/zinc/78/73/60/562787360.db2.gz FLKATGJZHGZILA-RGVLZGJSSA-N 0 2 756.035 8.284 1 30 KKEFLN CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095580808 562771960 /nfs/dbraw/zinc/77/19/60/562771960.db2.gz YNKZXKSQZMDGKD-UHFFFAOYSA-N 0 2 547.584 6.245 1 30 KKEFLN N#Cc1cccc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1 ZINC000095581064 562772052 /nfs/dbraw/zinc/77/20/52/562772052.db2.gz WHCDKOWBIKJPQO-UHFFFAOYSA-N 0 2 527.509 5.560 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(C#N)c1 ZINC000095583843 562773046 /nfs/dbraw/zinc/77/30/46/562773046.db2.gz SFCFPMCLZNXYGF-UHFFFAOYSA-N 0 2 558.926 5.215 1 30 KKEFLN CCn1cc(C(F)(F)F)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095583847 562773071 /nfs/dbraw/zinc/77/30/71/562773071.db2.gz FHSYXTMRPCHFNN-UHFFFAOYSA-N 0 2 519.530 5.510 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N ZINC000095585529 562773592 /nfs/dbraw/zinc/77/35/92/562773592.db2.gz ZMDNTPRERYPMPZ-UHFFFAOYSA-N 0 2 539.948 5.681 1 30 KKEFLN O=C(C[C@H]1C[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2ccccc2F)C(=O)[C@]2(C[C@H]3CCC[NH+]3[C@@]23C(=O)Nc2ccccc23)C1 ZINC000095588976 562774787 /nfs/dbraw/zinc/77/47/87/562774787.db2.gz PGOMKJLRFYXFBY-JLOSPDJYSA-N 0 2 685.800 5.045 1 30 KKEFLN CC(C)=CCc1cc2c(cc1O)O[C@@](C(=O)c1ccc(O)c(CC=C(C)C)c1)(c1cc(O)c(O)cc1/C=C1\Oc3c(ccc(O)c3CC=C(C)C)C1=O)C2=O ZINC000095618377 562788008 /nfs/dbraw/zinc/78/80/08/562788008.db2.gz MEJLVLSNRYLDSG-IXBLYNQLSA-N 0 2 742.821 8.710 1 30 endogenous,in-man KKEFLN CCO/N=C(/Cn1c(=O)c2cc(CC)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)c1ccc(OC)cc1 ZINC000096170000 562791021 /nfs/dbraw/zinc/79/10/21/562791021.db2.gz QYBGISLPLBTTSB-JTHRFTPNSA-N 0 2 637.718 5.707 1 30 KKEFLN N#Cc1ccccc1S(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000100764398 562807743 /nfs/dbraw/zinc/80/77/43/562807743.db2.gz RNFKSXVTGNVQBR-VWLOTQADSA-N 0 2 504.608 5.219 1 30 KKEFLN CCCCCCCCOc1ccc(-c2cnc([C@@](C)([NH3+])CO[P@@](=O)([O-])O)s2)cc1C(F)(F)F ZINC000103238262 562819178 /nfs/dbraw/zinc/81/91/78/562819178.db2.gz JYIWELIWYZVXHB-FQEVSTJZSA-N 0 2 510.515 5.851 1 30 KKEFLN CCCCCCCCOc1ccc(-c2cnc([C@@](C)([NH3+])CO[P@](=O)([O-])O)s2)cc1C(F)(F)F ZINC000103238262 562819179 /nfs/dbraw/zinc/81/91/79/562819179.db2.gz JYIWELIWYZVXHB-FQEVSTJZSA-N 0 2 510.515 5.851 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000150557389 562844773 /nfs/dbraw/zinc/84/47/73/562844773.db2.gz OGBLTDAGYQWRIK-RPBVFHEQSA-N 0 2 670.931 10.785 1 30 KKEFLN CC[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1C(=O)C[C@@](CC)(c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)OC1=O ZINC000150574556 562845265 /nfs/dbraw/zinc/84/52/65/562845265.db2.gz KGALAHFZYSZLDQ-DVYFPZHKSA-N 0 2 748.883 7.943 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(Cl)cc2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342483 562861057 /nfs/dbraw/zinc/86/10/57/562861057.db2.gz NODMZMLPLRWTBF-XBKCOONKSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(Cl)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342483 562861058 /nfs/dbraw/zinc/86/10/58/562861058.db2.gz NODMZMLPLRWTBF-XBKCOONKSA-N 0 2 534.052 5.471 1 30 KKEFLN COc1cc(-c2cccc(F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000215512205 562877451 /nfs/dbraw/zinc/87/74/51/562877451.db2.gz WTEDGDIMGZBXLR-UHFFFAOYSA-N 0 2 517.567 5.240 1 30 KKEFLN COc1cc(-c2cc(F)cc(C#N)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225111294 562880714 /nfs/dbraw/zinc/88/07/14/562880714.db2.gz OBVZHDKWMKBQLS-UHFFFAOYSA-N 0 2 511.538 5.179 1 30 KKEFLN COc1cc(-c2ccc(F)c(C#N)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225115420 562880744 /nfs/dbraw/zinc/88/07/44/562880744.db2.gz NVRNQLVEOCKBRR-UHFFFAOYSA-N 0 2 511.538 5.179 1 30 KKEFLN C=C(C)[C@H](O)C[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000299831646 562885656 /nfs/dbraw/zinc/88/56/56/562885656.db2.gz DIAUICLIYKIHDM-HDAKPJFHSA-N 0 2 618.811 7.885 1 30 KKEFLN CCC[C@H]([C@H](O)CCO)[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631352 565163773 /nfs/dbraw/zinc/16/37/73/565163773.db2.gz HYHOJBWCGZKJAN-PVJJURBXSA-N 0 2 682.858 5.010 1 30 biogenic,in-vitro KKEFLN CCC[C@H]([C@H](O)CCO)[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631352 565163777 /nfs/dbraw/zinc/16/37/77/565163777.db2.gz HYHOJBWCGZKJAN-PVJJURBXSA-N 0 2 682.858 5.010 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631422 565164635 /nfs/dbraw/zinc/16/46/35/565164635.db2.gz UWYHIUHSZHBVTB-UDBPYOBXSA-N 0 2 608.779 6.040 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@@H](Cc2cc[nH+]c(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631422 565164638 /nfs/dbraw/zinc/16/46/38/565164638.db2.gz UWYHIUHSZHBVTB-UDBPYOBXSA-N 0 2 608.779 6.040 1 30 biogenic,in-vitro KKEFLN CC(C)=CCC/C=C/C[C@@H]1C[C@@]2(C/C=C/CCC=C(C)C)C(=O)C(=C(O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000100003257 565190983 /nfs/dbraw/zinc/19/09/83/565190983.db2.gz TUJKMQGUCDSGNM-QGAIMVKJSA-N 0 2 642.877 10.005 1 30 biogenic,in-vitro KKEFLN CC(C)=CCC/C(C)=C/C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CCC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000103556150 565195992 /nfs/dbraw/zinc/19/59/92/565195992.db2.gz IWSHREVIFXGBPR-ZWRSSQBISA-N 0 2 616.839 9.449 1 30 biogenic,in-vitro KKEFLN [O-][n+]1cccc(C[C@H](c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccc(OC(F)F)c(OC3CC3)c2)c1 ZINC000001553121 561677488 /nfs/dbraw/zinc/67/74/88/561677488.db2.gz YDLQPURWTSDWCC-HNNXBMFYSA-N 0 2 570.458 5.606 1 30 in-vivo KKEFLN C=C(C)[C@@H]1Cc2c(oc3c(CC=C(C)C)c4c(c(O)c3c2=O)C=CC(C)(C)O4)-c2c(O)cc(O)c(O)c21 ZINC000013373232 561711691 /nfs/dbraw/zinc/71/16/91/561711691.db2.gz IGNKZOMBJGAKHN-KRWDZBQOSA-N 0 2 502.563 6.191 1 30 endogenous,in-man KKEFLN CCCc1nc(SC)c(C(=O)C[S@@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCC2)cc1 ZINC000026576908 561800844 /nfs/dbraw/zinc/80/08/44/561800844.db2.gz AMMHPNSGNPUBKQ-DXQCBLCSSA-N 0 2 692.929 6.646 1 30 KKEFLN CCCc1nc(SC)c(C(=O)C[S@@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577334 561801351 /nfs/dbraw/zinc/80/13/51/561801351.db2.gz KJLIJLMDIBBPJV-MFERNQICSA-N 0 2 706.956 7.036 1 30 KKEFLN CCCc1nc(SC)c(C(=O)C[S@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CCCCC2)cc1 ZINC000026577335 561801359 /nfs/dbraw/zinc/80/13/59/561801359.db2.gz KJLIJLMDIBBPJV-QZNUWAOFSA-N 0 2 706.956 7.036 1 30 KKEFLN O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)Nc2ccccc2)cc1 ZINC000026646986 561807689 /nfs/dbraw/zinc/80/76/89/561807689.db2.gz UZNZSHZCPVUVMW-UHFFFAOYSA-N 0 2 587.701 7.014 1 30 KKEFLN O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCc2cccs2)cc1 ZINC000026652635 561808717 /nfs/dbraw/zinc/80/87/17/561808717.db2.gz DGEPIZOTZOKIMW-UHFFFAOYSA-N 0 2 621.784 6.796 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O ZINC000029233263 562009501 /nfs/dbraw/zinc/00/95/01/562009501.db2.gz WVQFESJNOSYLJI-QMECFFFYSA-N 0 2 518.538 5.933 1 30 KKEFLN C[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C ZINC000029395830 562018471 /nfs/dbraw/zinc/01/84/71/562018471.db2.gz TXRPWLJNOWWIKB-CISVGGBRSA-N 0 2 538.613 6.729 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155921 562068221 /nfs/dbraw/zinc/06/82/21/562068221.db2.gz MPLXJGWPBDXNOH-YTTGMZPUSA-N 0 2 628.813 6.787 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155921 562068222 /nfs/dbraw/zinc/06/82/22/562068222.db2.gz MPLXJGWPBDXNOH-YTTGMZPUSA-N 0 2 628.813 6.787 1 30 KKEFLN O=C(C=Cc1ccc2c(c1)[C@H](C(=O)c1ccc(O)cc1O)[C@@H](c1ccc(O)cc1)O2)c1ccc(O)cc1O ZINC000085997861 560066143 /nfs/dbraw/zinc/06/61/43/560066143.db2.gz ZHASXSWRTDVPQX-WGRBEYMASA-N 0 2 510.498 5.211 1 30 biogenic,in-vitro KKEFLN COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCCCCC1CCCCC1)C(=O)[C@H](O)C(=O)CC2 ZINC000085631614 560067893 /nfs/dbraw/zinc/06/78/93/560067893.db2.gz VLCRUHHSPIWIHZ-DZLLRAINSA-N 0 2 530.705 6.519 1 30 biogenic,in-vitro KKEFLN CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000043328008 562647825 /nfs/dbraw/zinc/64/78/25/562647825.db2.gz WUGGIHLNGYTZLH-UHFFFAOYSA-N 0 2 524.521 7.102 1 30 KKEFLN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5-c5ccc(F)cc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044280570 562652892 /nfs/dbraw/zinc/65/28/92/562652892.db2.gz FNJPQOZPZPHQTL-GQJBLLAISA-N 0 2 597.819 8.714 1 30 KKEFLN C=C(C)[C@@H](O)Cc1ccc(-c2oc3c(CC=C(C)C)c(O)c4c(c3c(=O)c2O)OC(C)(C)CC4)cc1O ZINC000045495808 562662678 /nfs/dbraw/zinc/66/26/78/562662678.db2.gz RPAGHTUIKDMNCP-NRFANRHFSA-N 0 2 506.595 5.669 1 30 in-vitro KKEFLN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000049678025 562668419 /nfs/dbraw/zinc/66/84/19/562668419.db2.gz GRFFQKXASKXRNH-UHFFFAOYSA-N 0 2 541.010 5.001 1 30 KKEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCC=C)c(OC)c3)[C@H](CO)O4)c(OCC=C)c(O)c-2c(=O)c1 ZINC000049695274 562670362 /nfs/dbraw/zinc/67/03/62/562670362.db2.gz KDXYXPWYWXCHPO-NYDCQLBNSA-N 0 2 600.620 5.742 1 30 KKEFLN COc1cc(OC)c(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)[nH]c(=O)c2C#N)c(OC)c1 ZINC000049708938 562671169 /nfs/dbraw/zinc/67/11/69/562671169.db2.gz ICXQMKKNBOXYQY-UHFFFAOYSA-N 0 2 522.513 5.085 1 30 KKEFLN C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c(O)cc(OC)cc2o1 ZINC000049777704 562680436 /nfs/dbraw/zinc/68/04/36/562680436.db2.gz NWFRZQVUFDCHQD-CTGSLWKSSA-N 0 2 614.735 6.377 1 30 KKEFLN O[C@H](CN(Cc1cccc(OC(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(S)cc2)c1)C(F)(F)F ZINC000049803536 562686146 /nfs/dbraw/zinc/68/61/46/562686146.db2.gz HRESTENUICGOKJ-OAQYLSRUSA-N 0 2 553.471 7.231 1 30 KKEFLN C[C@@]12CC(=O)N(Cc3ccc(Cl)cc3Cl)C1=C(C=CC(=O)NS(=O)(=O)c1cccs1)CCC2 ZINC000049867804 562689655 /nfs/dbraw/zinc/68/96/55/562689655.db2.gz ATUKHMAXHQIDBP-ISGGHPHESA-N 0 2 525.479 6.133 1 30 KKEFLN CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2[nH+]cc(C)c(OC)c2C)c2ccccc12)[C@@H](O)C[P@@](=O)([O-])O ZINC000049952181 562695744 /nfs/dbraw/zinc/69/57/44/562695744.db2.gz FKYOZMBAGVEVPL-SHUZPENHSA-N 0 2 671.860 7.757 1 30 KKEFLN CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2[nH+]cc(C)c(OC)c2C)c2ccccc12)[C@@H](O)C[P@](=O)([O-])O ZINC000049952181 562695745 /nfs/dbraw/zinc/69/57/45/562695745.db2.gz FKYOZMBAGVEVPL-SHUZPENHSA-N 0 2 671.860 7.757 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000064527785 562707148 /nfs/dbraw/zinc/70/71/48/562707148.db2.gz CEIBUMYRKLSFSY-CIAFOILYSA-N 0 2 549.240 6.983 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(N)=O)cc2)cc1 ZINC000066100727 562711281 /nfs/dbraw/zinc/71/12/81/562711281.db2.gz LAYMRPNOHFPLQJ-UHFFFAOYSA-N 0 2 521.664 5.027 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2 ZINC000068248251 562716232 /nfs/dbraw/zinc/71/62/32/562716232.db2.gz PSHRSSJDIYJFKV-UHFFFAOYSA-N 0 2 682.626 7.380 1 30 in-vivo KKEFLN CCCCCCCCOc1ccc(C=CC(=O)COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)cc1 ZINC000072118956 562723732 /nfs/dbraw/zinc/72/37/32/562723732.db2.gz DVPNMBPESADCMP-MDWZMJQESA-N 0 2 558.627 6.977 1 30 KKEFLN O=C(C=Cc1ccc(Br)cc1)COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000072120316 562724003 /nfs/dbraw/zinc/72/40/03/562724003.db2.gz PIFDVXDVPWWHAU-FPYGCLRLSA-N 0 2 509.308 5.001 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2 ZINC000072122190 562724552 /nfs/dbraw/zinc/72/45/52/562724552.db2.gz XENJXGHXECYFJQ-UHFFFAOYSA-N 0 2 643.762 6.082 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(Cl)cc3)c2C1=O ZINC000072148938 562729968 /nfs/dbraw/zinc/72/99/68/562729968.db2.gz GKDOLFRTQJYSLY-UHFFFAOYSA-N 0 2 655.486 7.089 1 30 KKEFLN COc1cc2c(cc1C)c(O)cc1c2C=C(C2=C3C(=CC(=O)c4cc(C)c(O)cc43)C(C)(C)C2=O)C(=O)C1(C)C ZINC000095552939 562760788 /nfs/dbraw/zinc/76/07/88/562760788.db2.gz XHMHATOOSRPEOR-UHFFFAOYSA-N 0 2 534.608 6.306 1 30 KKEFLN CC(C)(C#N)c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(-c2ccnnc2)c1 ZINC000095581501 562772234 /nfs/dbraw/zinc/77/22/34/562772234.db2.gz XPGCATDCNBPISB-UHFFFAOYSA-N 0 2 530.994 5.182 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnc(CO)c1 ZINC000095581546 562772244 /nfs/dbraw/zinc/77/22/44/562772244.db2.gz YWTJBHYFBOUVOZ-UHFFFAOYSA-N 0 2 533.418 5.469 1 30 KKEFLN Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncsc2Cl)cc1C#N ZINC000095582226 562772478 /nfs/dbraw/zinc/77/24/78/562772478.db2.gz VGKARCMANYCLJI-UHFFFAOYSA-N 0 2 506.396 5.315 1 30 KKEFLN Cn1cc(C(F)(F)F)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095583204 562772837 /nfs/dbraw/zinc/77/28/37/562772837.db2.gz XALPLXUWRUXNHL-UHFFFAOYSA-N 0 2 505.503 5.027 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)n2)cc1 ZINC000095584172 562773162 /nfs/dbraw/zinc/77/31/62/562773162.db2.gz JXKPEVNQHQLOLQ-UHFFFAOYSA-N 0 2 502.499 5.689 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2nccc(C(F)(F)F)n2)cc1 ZINC000095584134 562773174 /nfs/dbraw/zinc/77/31/74/562773174.db2.gz DHMJHUBBJFZTSD-UHFFFAOYSA-N 0 2 503.487 5.084 1 30 KKEFLN CC(C)Oc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095584755 562773335 /nfs/dbraw/zinc/77/33/35/562773335.db2.gz TXBZXIRKAQTCSJ-UHFFFAOYSA-N 0 2 526.039 6.715 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095585201 562773509 /nfs/dbraw/zinc/77/35/09/562773509.db2.gz DGSKRJXDSBATMU-UHFFFAOYSA-N 0 2 519.530 5.510 1 30 KKEFLN COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000095601387 562779609 /nfs/dbraw/zinc/77/96/09/562779609.db2.gz XXTVCSIGCMHDJX-SYZQJQIISA-N 0 2 519.604 5.101 1 30 KKEFLN N#Cc1c(N)c2c(N)c3c(nc2oc1=O)OC(c1ccccc1)=C[C@H]3c1c2ccccc2[nH]c1-c1ccccc1 ZINC000095603876 562780699 /nfs/dbraw/zinc/78/06/99/562780699.db2.gz JORJOAYOBOAELX-FQEVSTJZSA-N 0 2 523.552 5.938 1 30 KKEFLN Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)no1 ZINC000096921660 562801539 /nfs/dbraw/zinc/80/15/39/562801539.db2.gz QXXVTQHIKRNMFF-FJEPWZHXSA-N 0 2 556.084 6.889 1 30 KKEFLN COc1ccc(NS(=O)(=O)c2ccc(NC(C=Cc3ccc(O)c(OC)c3)=CC(=O)C=Cc3ccc(O)c(OC)c3)cc2)nn1 ZINC000096927078 562802566 /nfs/dbraw/zinc/80/25/66/562802566.db2.gz VOYUKBUKSFPYJQ-SJLBDPOYSA-N 0 2 630.679 5.656 1 30 KKEFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100032323 562806275 /nfs/dbraw/zinc/80/62/75/562806275.db2.gz BFXPFMUSELULAM-SETSBSEESA-N 0 2 561.660 5.720 1 30 KKEFLN CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040617 562806333 /nfs/dbraw/zinc/80/63/33/562806333.db2.gz NEWRECHCXPLPKY-PPTMTGTBSA-N 0 2 630.729 7.962 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)O[C@H](CO)C1=O ZINC000101515232 562811184 /nfs/dbraw/zinc/81/11/84/562811184.db2.gz OUEUCFSTVBXIEQ-UUALVTFQSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O ZINC000101515232 562811185 /nfs/dbraw/zinc/81/11/85/562811185.db2.gz OUEUCFSTVBXIEQ-UUALVTFQSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)O[C@H](CO)C1=O ZINC000101515427 562811220 /nfs/dbraw/zinc/81/12/20/562811220.db2.gz XYFKHXMRFZPURY-FTDPUFCBSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O ZINC000101515427 562811221 /nfs/dbraw/zinc/81/12/21/562811221.db2.gz XYFKHXMRFZPURY-FTDPUFCBSA-N 0 2 500.724 6.064 1 30 KKEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@@H](O)C(=O)C=C[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000102004544 562812543 /nfs/dbraw/zinc/81/25/43/562812543.db2.gz NNBNXABSIDFNHX-WGFFGOEQSA-N 0 2 574.714 5.684 1 30 KKEFLN CC(C)(C)/C(COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N/O ZINC000140285456 562832980 /nfs/dbraw/zinc/83/29/80/562832980.db2.gz VDNKEHOVBKLDIB-LVULLDQLSA-N 0 2 541.636 6.041 1 30 KKEFLN CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C[C@H]6SC(=O)NC6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000150587073 562845906 /nfs/dbraw/zinc/84/59/06/562845906.db2.gz WJRJONZDINDKQJ-HFZFQNJBSA-N 0 2 695.967 7.288 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2cccc(Cl)c2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342481 562860983 /nfs/dbraw/zinc/86/09/83/562860983.db2.gz VOZLAIWKVNBXGZ-XBKCOONKSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2cccc(Cl)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342481 562860984 /nfs/dbraw/zinc/86/09/84/562860984.db2.gz VOZLAIWKVNBXGZ-XBKCOONKSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342489 562860996 /nfs/dbraw/zinc/86/09/96/562860996.db2.gz LLDSXPXAKDEOOZ-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2cccc(OCc3cccc(Cl)c3)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342489 562860997 /nfs/dbraw/zinc/86/09/97/562860997.db2.gz LLDSXPXAKDEOOZ-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN COc1cc(-c2cccc(F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc21 ZINC000215512132 562877421 /nfs/dbraw/zinc/87/74/21/562877421.db2.gz ZROWZZRMAOSYMC-UHFFFAOYSA-N 0 2 517.567 5.240 1 30 KKEFLN CCOC(=O)[C@@H](C(C)=O)[C@@H](CC(=O)C(=NNc1ccc(Cl)cc1)C(=O)C[C@H](c1ccc(O)c(OC)c1)[C@@H](C(C)=O)C(=O)OCC)c1ccc(O)c(OC)c1 ZINC000299847283 562889864 /nfs/dbraw/zinc/88/98/64/562889864.db2.gz AXEZVMSTOOLNED-UZUVTTTGSA-N 0 2 767.228 5.559 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@@]1(C/C=C(/C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000299861131 562893177 /nfs/dbraw/zinc/89/31/77/562893177.db2.gz KNDULHOSEJDEEI-AECYCGAYSA-N 0 2 532.677 8.089 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@@]1(C/C=C(/C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000299861131 562893178 /nfs/dbraw/zinc/89/31/78/562893178.db2.gz KNDULHOSEJDEEI-AECYCGAYSA-N 0 2 532.677 8.089 1 30 KKEFLN COc1c(Br)cc(C2=C(C(=O)c3ccc(O)c(Br)c3)C(=O)O/C2=C\c2ccc(O)c(Br)c2)cc1Br ZINC000473127310 562899841 /nfs/dbraw/zinc/89/98/41/562899841.db2.gz AXPQPUWYHCSONZ-SCDVKCJHSA-N 0 2 729.997 7.391 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706005 562907753 /nfs/dbraw/zinc/90/77/53/562907753.db2.gz KYFAILDZZVRCNT-DHIFEGFHSA-N 0 2 578.614 5.808 1 30 KKEFLN CC(C)(C)OC(=O)N(Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1)c1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N ZINC000653786677 562912446 /nfs/dbraw/zinc/91/24/46/562912446.db2.gz HPHGMOYDIRLTCA-UHFFFAOYSA-N 0 2 594.049 6.733 1 30 KKEFLN CC(=NNc1ccc(Cl)cc1)c1cc2c(C)cc(=O)oc2c(C(C)=NNc2ccc(Cl)cc2)c1O ZINC000653808401 562913755 /nfs/dbraw/zinc/91/37/55/562913755.db2.gz OUVHINZLNQLNDI-CMNXJCJSSA-N 0 2 509.393 6.786 1 30 KKEFLN 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 ZINC000150354210 565203273 /nfs/dbraw/zinc/20/32/73/565203273.db2.gz XIKKSUTXFFVDEF-SSVAQFLFSA-N 0 2 670.931 10.785 1 30 biogenic,in-vitro KKEFLN CCCC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761702 561728056 /nfs/dbraw/zinc/72/80/56/561728056.db2.gz UZZNRAUXEFSJJZ-XMMPIXPASA-N 0 2 520.651 5.999 1 30 KKEFLN Cc1c[nH]c2c1C13CC1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000017176145 561754119 /nfs/dbraw/zinc/75/41/19/561754119.db2.gz KSEVSZOOMUWSRV-JJCDCTGGSA-N 0 2 501.546 5.032 1 30 KKEFLN CCCCc1nc(SC)c(C(O)=CC(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577345 561801368 /nfs/dbraw/zinc/80/13/68/561801368.db2.gz YDUDUNZINOBJNN-UHFFFAOYSA-N 0 2 662.834 6.191 1 30 KKEFLN CCCc1nc(SC)c(C(=O)C[S@@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026577419 561801513 /nfs/dbraw/zinc/80/15/13/561801513.db2.gz VYQDZURQXPZOTA-MFERNQICSA-N 0 2 700.908 6.656 1 30 KKEFLN O=C1c2ccccc2Oc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCc2cccs2)cc1 ZINC000026645314 561807365 /nfs/dbraw/zinc/80/73/65/561807365.db2.gz URLWRDGMBOQFRA-UHFFFAOYSA-N 0 2 609.729 6.803 1 30 KKEFLN O=S(=O)(N=C(O)NCCc1cccs1)c1ccccc1-c1ccc(CN2Cc3ccccc3CCc3ccccc32)cc1 ZINC000026646101 561807461 /nfs/dbraw/zinc/80/74/61/561807461.db2.gz NUZVIMOJUYSBHU-UHFFFAOYSA-N 0 2 607.801 7.156 1 30 KKEFLN COC(=O)C(C)(C)[C@@H]1CC[C@@]2(C)[C@H]3[C@H](CC4=C([C@H](C)C[C@H](OC(C)=O)[C@H]5OC5(C)C)CC[C@@]42C)OC(=O)C[C@@]13C ZINC000026828303 561822386 /nfs/dbraw/zinc/82/23/86/561822386.db2.gz OZHUDGIWAKILEA-XGZNLIRCSA-N 0 2 558.756 6.176 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C3CCCCC3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000027987848 561892546 /nfs/dbraw/zinc/89/25/46/561892546.db2.gz IRLGONNSNFLBDG-UUWRZZSWSA-N 0 2 654.851 7.321 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000027987848 561892547 /nfs/dbraw/zinc/89/25/47/561892547.db2.gz IRLGONNSNFLBDG-UUWRZZSWSA-N 0 2 654.851 7.321 1 30 KKEFLN Cc1ccc(-c2ccccc2OCc2ccccc2)n1-c1cccc(C(=O)NS(=O)(=O)c2c(C)noc2C)c1 ZINC000028822615 561967418 /nfs/dbraw/zinc/96/74/18/561967418.db2.gz YBWLEEJNTWDKOA-UHFFFAOYSA-N 0 2 541.629 6.330 1 30 KKEFLN COC1(Cc2ccccc2)CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(N[C@@H](CC[NH+](C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000029464758 562023831 /nfs/dbraw/zinc/02/38/31/562023831.db2.gz XMUXSYFVLMWJFR-HKBQPEDESA-N 0 2 731.941 7.041 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COCCCCC)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000036175950 562049145 /nfs/dbraw/zinc/04/91/45/562049145.db2.gz RXTNOSOLPSMBDU-NDEPHWFRSA-N 0 2 518.739 7.702 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000038344914 562070895 /nfs/dbraw/zinc/07/08/95/562070895.db2.gz ITUNKTMUTPSWTP-HKBQPEDESA-N 0 2 597.803 6.725 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1cc[nH+]c1 ZINC000038344914 562070897 /nfs/dbraw/zinc/07/08/97/562070897.db2.gz ITUNKTMUTPSWTP-HKBQPEDESA-N 0 2 597.803 6.725 1 30 KKEFLN O=C(C=Cc1ccc2c(c1)[C@H](C(=O)c1ccc(O)cc1O)[C@@H](c1ccc(O)cc1)O2)c1ccc(O)cc1O ZINC000095913329 560056801 /nfs/dbraw/zinc/05/68/01/560056801.db2.gz ZHASXSWRTDVPQX-QBIWMMAFSA-N 0 2 510.498 5.211 1 30 biogenic,in-vitro KKEFLN C=C1CC[C@@H](OC(=O)C(=C2OC(=O)C(c3ccccc3)=C2O)c2ccccc2)C(C)(C)/C=C/[C@@H](C)CC[C@H]1O ZINC000095912188 560057444 /nfs/dbraw/zinc/05/74/44/560057444.db2.gz ISROGTDODABRFQ-FVHZHFJNSA-N 0 2 528.645 6.545 1 30 biogenic,in-vitro KKEFLN CCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000043552754 562649684 /nfs/dbraw/zinc/64/96/84/562649684.db2.gz YHFOQUQUEBKFBJ-SSEXGKCCSA-N 0 2 538.729 8.124 1 30 KKEFLN C=C(C)[C@H]1Cc2c(O)c3c(=O)c(CC=C(C)C)c(O)c(CC=C(C)C)c-3oc2-c2c(O)cc(O)c(O)c21 ZINC000049073220 562664254 /nfs/dbraw/zinc/66/42/54/562664254.db2.gz LAAYVNVIRVOBNR-GOSISDBHSA-N 0 2 504.579 6.221 1 30 in-vivo KKEFLN C=C(C)[C@H]1Cc2c(oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)-c2c(O)cc(O)c(O)c21 ZINC000049073220 562664255 /nfs/dbraw/zinc/66/42/55/562664255.db2.gz LAAYVNVIRVOBNR-GOSISDBHSA-N 0 2 504.579 6.221 1 30 in-vivo KKEFLN CCOc1ccc(C(c2c(C#Cc3ccc(O)cc3)c(CO)ccc2-c2ccc(O)cc2)=C2C=CC(=O)C=C2)cc1 ZINC000049780669 562682101 /nfs/dbraw/zinc/68/21/01/562682101.db2.gz OTBCTHSGTKXCDG-UHFFFAOYSA-N 0 2 540.615 6.553 1 30 KKEFLN O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(S)cc2)c1)C(F)(F)F ZINC000049803535 562686182 /nfs/dbraw/zinc/68/61/82/562686182.db2.gz HRESTENUICGOKJ-NRFANRHFSA-N 0 2 553.471 7.231 1 30 KKEFLN C=C(C)C1C(=O)c2c3c(cc4c5c(n1c42)C1(C)C(C5)CCC2C(C)(C=CC=CC(=O)N(C)C)C(O)CCC21C)C1=CC(C)(C)OC(C)(C)C1C3O ZINC000049817313 562686835 /nfs/dbraw/zinc/68/68/35/562686835.db2.gz BJUMWAVCWWLLSX-OOWITRSISA-N 0 2 692.941 7.797 1 30 KKEFLN C=C(C)[C@@H]1CC[C@]2(COC(=O)c3cccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6cccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058548582 562699102 /nfs/dbraw/zinc/69/91/02/562699102.db2.gz CLJIKNOYNZXNRG-QDMGQGEMSA-N 0 2 652.920 9.517 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(=O)N3CCCC3)cc2)cc1 ZINC000066103438 562711563 /nfs/dbraw/zinc/71/15/63/562711563.db2.gz NJOGEUTXBVFHJY-UHFFFAOYSA-N 0 2 575.756 6.165 1 30 KKEFLN COC(=O)c1sc2c(cc(C)cc2C)c1-c1ccc(CCNC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000066251359 562714483 /nfs/dbraw/zinc/71/44/83/562714483.db2.gz SBSCNZXSTNYRFW-UHFFFAOYSA-N 0 2 536.675 5.715 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc1C)C2 ZINC000072121208 562724140 /nfs/dbraw/zinc/72/41/40/562724140.db2.gz DYGGLTHCDZQEGP-UHFFFAOYSA-N 0 2 697.732 6.972 1 30 KKEFLN 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)(NC(O)=NS(=O)(=O)C(F)(F)F)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000072127038 562725587 /nfs/dbraw/zinc/72/55/87/562725587.db2.gz WAYRKSNQTDOQAT-XWEVEMRCSA-N 0 2 658.824 7.004 1 30 KKEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC(C)(C)c3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCC(C)(C)c3ccccc3)c2C1=O ZINC000072147748 562729873 /nfs/dbraw/zinc/72/98/73/562729873.db2.gz MUKCJHLDNDUHFN-UHFFFAOYSA-N 0 2 698.812 8.421 1 30 KKEFLN Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)N=C(N)N)cc5)c5ccccc5[nH+]c34)cc2)no1 ZINC000082190884 562742586 /nfs/dbraw/zinc/74/25/86/562742586.db2.gz ZFWZEUQUNHQPIE-UHFFFAOYSA-N 0 2 705.178 5.097 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000084758954 562752816 /nfs/dbraw/zinc/75/28/16/562752816.db2.gz VSOWXEHVBCDXAY-GEJQTTJQSA-N 0 2 606.688 6.934 1 30 KKEFLN COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(Nc3ccccc3)cc2)cc1 ZINC000095552966 562760817 /nfs/dbraw/zinc/76/08/17/562760817.db2.gz CJHNIQVLNPMCEG-MGBGTMOVSA-N 0 2 684.822 7.126 1 30 KKEFLN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000095560518 562763054 /nfs/dbraw/zinc/76/30/54/562763054.db2.gz ALUPDTVEYKQRMC-KJSDRBHDSA-N 0 2 551.797 6.756 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1ccc(N)nc1 ZINC000095583658 562773014 /nfs/dbraw/zinc/77/30/14/562773014.db2.gz ZTXNXQPNWITAID-UHFFFAOYSA-N 0 2 501.952 5.045 1 30 KKEFLN CC(C)c1cc(-n2cc(Cl)cn2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095585031 562773450 /nfs/dbraw/zinc/77/34/50/562773450.db2.gz FYHQLWDITIOKLC-UHFFFAOYSA-N 0 2 500.005 5.570 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CN2CC(F)(F)C2)n1 ZINC000095581452 562772161 /nfs/dbraw/zinc/77/21/61/562772161.db2.gz YIIGMOHMUPXOSO-UHFFFAOYSA-N 0 2 575.022 5.169 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1 ZINC000095581590 562772226 /nfs/dbraw/zinc/77/22/26/562772226.db2.gz ROAQQBQFGWWOKL-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1 ZINC000095582308 562772544 /nfs/dbraw/zinc/77/25/44/562772544.db2.gz JDULECMFTUWFLE-UHFFFAOYSA-N 0 2 541.483 5.305 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(C(=O)NC2CC2)c1 ZINC000095582743 562772700 /nfs/dbraw/zinc/77/27/00/562772700.db2.gz JJTFLJGFYNRWGG-UHFFFAOYSA-N 0 2 552.037 5.215 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c(F)c1 ZINC000095582775 562772710 /nfs/dbraw/zinc/77/27/10/562772710.db2.gz SFDKKQANLOCTMA-UHFFFAOYSA-N 0 2 555.510 5.788 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1F ZINC000095584718 562773347 /nfs/dbraw/zinc/77/33/47/562773347.db2.gz VBYPIXFFEYTPKZ-UHFFFAOYSA-N 0 2 537.520 5.649 1 30 KKEFLN COC(=O)c1cccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1 ZINC000095584678 562773360 /nfs/dbraw/zinc/77/33/60/562773360.db2.gz SIDOPCMVKXETDO-UHFFFAOYSA-N 0 2 526.983 5.110 1 30 KKEFLN Cn1nccc1-c1cc(C(F)(F)F)ncc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N ZINC000095585429 562773596 /nfs/dbraw/zinc/77/35/96/562773596.db2.gz MOQRQRVYCRBQFA-UHFFFAOYSA-N 0 2 540.936 5.076 1 30 KKEFLN CC(C)c1cc(-c2cc(C(F)(F)F)nn2C)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095585588 562773661 /nfs/dbraw/zinc/77/36/61/562773661.db2.gz MMQCHERRKQYFHZ-UHFFFAOYSA-N 0 2 547.584 6.151 1 30 KKEFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=NOC(C)C)CC2)c2ncnn21 ZINC000096178292 562792627 /nfs/dbraw/zinc/79/26/27/562792627.db2.gz XTYLVGBBIVUXRM-UHFFFAOYSA-N 0 2 581.677 5.341 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(=C(O)c3cccc(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000101994975 562812485 /nfs/dbraw/zinc/81/24/85/562812485.db2.gz XTFPCLRYUHLWLA-LYQFBJAVSA-N 0 2 654.932 11.080 1 30 KKEFLN 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 562843169 /nfs/dbraw/zinc/84/31/69/562843169.db2.gz XIKKSUTXFFVDEF-VOWDTJCUSA-N 0 2 670.931 10.785 1 30 in-vivo KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2cccc(Cl)c2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342479 562860989 /nfs/dbraw/zinc/86/09/89/562860989.db2.gz VOZLAIWKVNBXGZ-OAFMDPJFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2cccc(Cl)c2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342479 562860990 /nfs/dbraw/zinc/86/09/90/562860990.db2.gz VOZLAIWKVNBXGZ-OAFMDPJFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccccc3Cl)cc2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342498 562860999 /nfs/dbraw/zinc/86/09/99/562860999.db2.gz BRKUVXZWVSJHJE-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccccc3Cl)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342498 562861000 /nfs/dbraw/zinc/86/10/00/562861000.db2.gz BRKUVXZWVSJHJE-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342495 562861027 /nfs/dbraw/zinc/86/10/27/562861027.db2.gz XYDRKQFLJWNYCK-XBKCOONKSA-N 0 2 567.604 5.836 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(C(F)(F)F)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342495 562861028 /nfs/dbraw/zinc/86/10/28/562861028.db2.gz XYDRKQFLJWNYCK-XBKCOONKSA-N 0 2 567.604 5.836 1 30 KKEFLN CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O ZINC000205279081 562874997 /nfs/dbraw/zinc/87/49/97/562874997.db2.gz SHMFYCDOFAMMTB-OALUTQOASA-N 0 2 632.794 7.412 1 30 KKEFLN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCCSC(=S)N1CC[NH+](C)CC1 ZINC000299824781 562883388 /nfs/dbraw/zinc/88/33/88/562883388.db2.gz HROMEPOWWLMPKV-UHFFFAOYSA-N 0 2 524.774 6.867 1 30 KKEFLN CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCCSC(=S)N1CC[NH+](C)CC1 ZINC000299824781 562883389 /nfs/dbraw/zinc/88/33/89/562883389.db2.gz HROMEPOWWLMPKV-UHFFFAOYSA-N 0 2 524.774 6.867 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@]1(C/C=C(/C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000299861133 562893185 /nfs/dbraw/zinc/89/31/85/562893185.db2.gz KNDULHOSEJDEEI-PRARNKKASA-N 0 2 532.677 8.089 1 30 KKEFLN CC(C)=CCC/C(C)=C/C[C@]1(C/C=C(/C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000299861133 562893186 /nfs/dbraw/zinc/89/31/86/562893186.db2.gz KNDULHOSEJDEEI-PRARNKKASA-N 0 2 532.677 8.089 1 30 KKEFLN O=C(NCCSCCNC(=O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O)/C(Cc1ccc(OCc2ccccc2)cc1)=N\O ZINC000299867812 562894912 /nfs/dbraw/zinc/89/49/12/562894912.db2.gz YUMPJINMNPRXMR-LYDIVBJWSA-N 0 2 654.789 5.256 1 30 KKEFLN COc1ccc(C2=C(C(=O)c3ccc(O)c(Br)c3)C(=O)O/C2=C\c2ccc(O)c(Br)c2)cc1Br ZINC000473129698 562900063 /nfs/dbraw/zinc/90/00/63/562900063.db2.gz IHPSWAXNHJDACC-NKVSQWTQSA-N 0 2 651.101 6.628 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653691246 562906728 /nfs/dbraw/zinc/90/67/28/562906728.db2.gz ORASTLVRCFLNPL-ZLHGTEGGSA-N 0 2 676.803 8.452 1 30 KKEFLN CCCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913872 562917761 /nfs/dbraw/zinc/91/77/61/562917761.db2.gz JOJDSZIPMXOBLL-OFSOJUDTSA-N 0 2 578.614 5.808 1 30 KKEFLN CCCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913871 562917770 /nfs/dbraw/zinc/91/77/70/562917770.db2.gz JOJDSZIPMXOBLL-FIBWVYCGSA-N 0 2 578.614 5.808 1 30 KKEFLN CCCC[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C1 ZINC000085631458 565164530 /nfs/dbraw/zinc/16/45/30/565164530.db2.gz PQXINHFRUQSIDD-HDKYUSRHSA-N 0 2 650.860 7.282 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)cc3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C1 ZINC000085631458 565164532 /nfs/dbraw/zinc/16/45/32/565164532.db2.gz PQXINHFRUQSIDD-HDKYUSRHSA-N 0 2 650.860 7.282 1 30 biogenic,in-vitro KKEFLN C=C(C)CC[C@@H](CC[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O)C(=C)C ZINC000100003262 565191010 /nfs/dbraw/zinc/19/10/10/565191010.db2.gz NGFZFGRJVUEQHW-RFUBQEJBSA-N 0 2 616.839 9.305 1 30 biogenic,in-vitro KKEFLN CC(C)=CCc1c(O)c(CC2C(=O)C(C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O ZINC000001651563 561678612 /nfs/dbraw/zinc/67/86/12/561678612.db2.gz GMXLMLBRZDSTNV-JGCGQSQUSA-N 0 2 554.680 6.488 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O ZINC000004790467 561695326 /nfs/dbraw/zinc/69/53/26/561695326.db2.gz WVQFESJNOSYLJI-GGYAEFIASA-N 0 2 518.538 5.933 1 30 KKEFLN O=C(CC1S/C(=N\c2cccc3ccccc32)N(Cc2ccccn2)C1=O)Nc1ccccc1Br ZINC000008687699 561707725 /nfs/dbraw/zinc/70/77/25/561707725.db2.gz IZPKWUKUCTXGRQ-BWUCGBNQSA-N 0 2 545.462 6.158 1 30 KKEFLN O=C(C[C@H]1S/C(=N\c2cccc3ccccc32)N(Cc2ccccn2)C1=O)Nc1ccccc1Br ZINC000008687699 561707727 /nfs/dbraw/zinc/70/77/27/561707727.db2.gz IZPKWUKUCTXGRQ-BWUCGBNQSA-N 0 2 545.462 6.158 1 30 KKEFLN O=C(C=Cc1ccccc1-c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1 ZINC000026576286 561800091 /nfs/dbraw/zinc/80/00/91/561800091.db2.gz WANMPAQUWIFOAZ-BYGJEXMUSA-N 0 2 557.096 8.146 1 30 KKEFLN CCCCc1nc(SC)c([C@](C)(O)C(=O)OCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026577598 561801947 /nfs/dbraw/zinc/80/19/47/561801947.db2.gz AJAKYPNJLRSACU-PMERELPUSA-N 0 2 616.806 5.036 1 30 KKEFLN CCCCc1nc(SC)c(C(=O)C[S@](=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000026578449 561803412 /nfs/dbraw/zinc/80/34/12/561803412.db2.gz BBLPFWTZFNLAID-QSCHNALKSA-N 0 2 714.935 7.046 1 30 KKEFLN CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCCCC2 ZINC000027411635 561856480 /nfs/dbraw/zinc/85/64/80/561856480.db2.gz QWFUVXWNTBYMHA-XMMPIXPASA-N 0 2 520.651 5.999 1 30 KKEFLN COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(C4C(=O)CC(O)=C5C(=O)C=C(c6ccc(O)cc6)O[C@@H]54)c3)oc2c1 ZINC000028463367 561925771 /nfs/dbraw/zinc/92/57/71/561925771.db2.gz JQFOBPMPFZDXFI-AJQTZOPKSA-N 0 2 568.534 5.238 1 30 KKEFLN O=C(C=Cc1cc(Br)c(O)c(Br)c1)CC(=O)C=Cc1cc(Br)c(O)c(Br)c1 ZINC000029051210 561994369 /nfs/dbraw/zinc/99/43/69/561994369.db2.gz GJFRCMCREDDROK-ZPUQHVIOSA-N 0 2 623.917 6.403 1 30 KKEFLN C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(=Cc4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000029464764 562023836 /nfs/dbraw/zinc/02/38/36/562023836.db2.gz XRDADZJPQLAHCT-HKBQPEDESA-N 0 2 717.889 7.636 1 30 KKEFLN Cc1oc(-c2ccccc2)nc1CC/C(=N\OCc1ccccc1)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029548610 562030473 /nfs/dbraw/zinc/03/04/73/562030473.db2.gz WCIWWNKYKZASLO-ZYKRGBKASA-N 0 2 525.630 6.098 1 30 KKEFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802372 562041852 /nfs/dbraw/zinc/04/18/52/562041852.db2.gz BRQJYFLUVAGTOK-UHFFFAOYSA-N 0 2 552.543 5.423 1 30 KKEFLN COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802383 562041870 /nfs/dbraw/zinc/04/18/70/562041870.db2.gz JFTXMXVXCKLYHG-UHFFFAOYSA-N 0 2 538.516 5.033 1 30 KKEFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5C#N)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802379 562041924 /nfs/dbraw/zinc/04/19/24/562041924.db2.gz PZJOQCRQBQNZOO-UHFFFAOYSA-N 0 2 552.543 5.423 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COCCCCCCCCCC)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000034804768 562043292 /nfs/dbraw/zinc/04/32/92/562043292.db2.gz IVHRCPVPOXPVMJ-XIFFEERXSA-N 0 2 588.874 10.065 1 30 KKEFLN CCCCCCCCCCCCCCO[C@@H](COc1ccc(-c2nc(=O)o[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034804775 562043327 /nfs/dbraw/zinc/04/33/27/562043327.db2.gz GKFYIXXLQZISEA-RWYGWLOXSA-N 0 2 690.925 10.916 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155905 562068125 /nfs/dbraw/zinc/06/81/25/562068125.db2.gz UDAZJLRLVLQJFQ-WJOKGBTCSA-N 0 2 598.787 6.692 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155905 562068127 /nfs/dbraw/zinc/06/81/27/562068127.db2.gz UDAZJLRLVLQJFQ-WJOKGBTCSA-N 0 2 598.787 6.692 1 30 KKEFLN CCCCCC(CCCCC)[C@H]1CC#C[C@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)[C@@H](O)C1=O ZINC000085631619 560067711 /nfs/dbraw/zinc/06/77/11/560067711.db2.gz LCQYSJSXWRJOCX-QPFJYYDMSA-N 0 2 532.721 6.765 1 30 biogenic,in-vitro KKEFLN CCCCCC(CCCCC)[C@H]1CC#C[C@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C(O)C1=O ZINC000085631619 560067712 /nfs/dbraw/zinc/06/77/12/560067712.db2.gz LCQYSJSXWRJOCX-QPFJYYDMSA-N 0 2 532.721 6.765 1 30 biogenic,in-vitro KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccc(F)cc4)CC3)cc1C)C2 ZINC000043199975 562646837 /nfs/dbraw/zinc/64/68/37/562646837.db2.gz INHMDKGABSBKNR-UHFFFAOYSA-N 0 2 631.726 6.213 1 30 KKEFLN CCCCCCCCCCCCCCCCNc1ccc(C(O)=C(C(=O)OCC)C(=O)OCC)cc1 ZINC000043664182 562650713 /nfs/dbraw/zinc/65/07/13/562650713.db2.gz MGUPKLQFYUIJLW-UHFFFAOYSA-N 0 2 503.724 7.505 1 30 KKEFLN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(cc6c(=O)[nH]c(=O)nc-6n5C)C[C@]4(C)[C@H]3CC[C@]12C ZINC000044281514 562653147 /nfs/dbraw/zinc/65/31/47/562653147.db2.gz GZJNIAXADUDYFP-SYEHZLKMSA-N 0 2 517.758 7.122 1 30 KKEFLN COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N=NC(C)C(C)=NN=c1[nH]nc(-c2ccc(C)cc2)cc1Cc1ccccc1OC ZINC000049639867 562667840 /nfs/dbraw/zinc/66/78/40/562667840.db2.gz LDZSHWMPMQSDPW-ICLFYWGNSA-N 0 2 690.852 8.692 1 30 KKEFLN CCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049694708 562669664 /nfs/dbraw/zinc/66/96/64/562669664.db2.gz YVVRAYSPANRTMS-UHFFFAOYSA-N 0 2 541.708 6.523 1 30 KKEFLN CCCCCCCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049695186 562670261 /nfs/dbraw/zinc/67/02/61/562670261.db2.gz ZLAOJQYDWNJZMN-UHFFFAOYSA-N 0 2 599.744 6.067 1 30 KKEFLN CCCCCCCCCCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049695309 562670416 /nfs/dbraw/zinc/67/04/16/562670416.db2.gz OXNCVNXYOPLHFV-UHFFFAOYSA-N 0 2 515.626 5.573 1 30 KKEFLN O=C(C=Cc1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@]21[NH2+]CCS1)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1 ZINC000049744980 562673614 /nfs/dbraw/zinc/67/36/14/562673614.db2.gz VCDMAGVFEFXVDY-COIATFDQSA-N 0 2 649.430 6.756 1 30 KKEFLN COc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(OC)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049745688 562674011 /nfs/dbraw/zinc/67/40/11/562674011.db2.gz ZCHXHGQANIYAID-VWLOTQADSA-N 0 2 620.716 5.377 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)Sc1ccc(Br)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000064503572 562706043 /nfs/dbraw/zinc/70/60/43/562706043.db2.gz DIIVHGPSXIGFEV-RIYZIHGNSA-N 0 2 546.267 6.775 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000064531846 562707392 /nfs/dbraw/zinc/70/73/92/562707392.db2.gz DVHYTGZPOGVTCT-CIAFOILYSA-N 0 2 515.341 6.128 1 30 KKEFLN Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(CCNC(O)=NS(=O)(=O)c3ccccc3Cl)cc2)c(C)c1 ZINC000066100717 562711275 /nfs/dbraw/zinc/71/12/75/562711275.db2.gz BQLWDKQVDJDCRB-UHFFFAOYSA-N 0 2 570.136 5.975 1 30 KKEFLN COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072179884 562732436 /nfs/dbraw/zinc/73/24/36/562732436.db2.gz GQXJOODLCRMCMU-HSDHKRTLSA-N 0 2 700.192 6.699 1 30 KKEFLN COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1 ZINC000072180017 562732469 /nfs/dbraw/zinc/73/24/69/562732469.db2.gz HRHBVHALTWKGSQ-QLUGYHCRSA-N 0 2 672.138 5.919 1 30 KKEFLN CCCCc1nc(SC)c(C(=O)[C@@H](CCC)S(=O)(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCc2ccccc2)cc1 ZINC000095544665 562757760 /nfs/dbraw/zinc/75/77/60/562757760.db2.gz YTFOXGDRBMEHLX-PGUFJCEWSA-N 0 2 773.015 7.881 1 30 KKEFLN CC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(CC(C(=O)NCc1ccccc1)=C(C)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCc1ccccc1 ZINC000095549353 562759874 /nfs/dbraw/zinc/75/98/74/562759874.db2.gz XELMHOCIZLVHIW-ZLSAFYAESA-N 0 2 754.717 5.851 1 30 KKEFLN CC(C)(C)n1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095580684 562771954 /nfs/dbraw/zinc/77/19/54/562771954.db2.gz APGPAMOSZZMWDQ-UHFFFAOYSA-N 0 2 515.020 5.275 1 30 KKEFLN CC(C)Oc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1 ZINC000095581851 562772317 /nfs/dbraw/zinc/77/23/17/562772317.db2.gz WNBIUCOXSAYTKS-UHFFFAOYSA-N 0 2 510.572 5.596 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CCC1 ZINC000095582057 562772393 /nfs/dbraw/zinc/77/23/93/562772393.db2.gz YWAYPNZPWGHTEZ-UHFFFAOYSA-N 0 2 513.004 5.245 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095582894 562772729 /nfs/dbraw/zinc/77/27/29/562772729.db2.gz PPPJNUVRXZMEQW-UHFFFAOYSA-N 0 2 505.503 5.027 1 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)cc1 ZINC000095584085 562773089 /nfs/dbraw/zinc/77/30/89/562773089.db2.gz NDHPZTBGUWFILL-UHFFFAOYSA-N 0 2 519.530 5.510 1 30 KKEFLN CCn1nc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)c(F)c2)cc1C(F)(F)F ZINC000095585300 562773590 /nfs/dbraw/zinc/77/35/90/562773590.db2.gz BNINZUXSRKDNIJ-UHFFFAOYSA-N 0 2 537.520 5.649 1 30 KKEFLN COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)c1ccc(Br)cc1 ZINC000095586695 562774069 /nfs/dbraw/zinc/77/40/69/562774069.db2.gz LZGWGRJQIDAGLM-LFYBBSHMSA-N 0 2 549.417 6.766 1 30 KKEFLN [O-][n+]1ccc(C[C@@H](c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c2ccc(OC(F)F)c(OC3CC3)c2)cc1 ZINC000095607267 562782671 /nfs/dbraw/zinc/78/26/71/562782671.db2.gz MAPDIHNVSBQMEP-OAHLLOKOSA-N 0 2 570.458 5.606 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1 ZINC000100040612 562806331 /nfs/dbraw/zinc/80/63/31/562806331.db2.gz DNBXWLQLYIKUPU-BHDXBOSCSA-N 0 2 577.747 6.525 1 30 KKEFLN N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100815708 562808058 /nfs/dbraw/zinc/80/80/58/562808058.db2.gz MKFMCZXWZFBAFX-RUZDIDTESA-N 0 2 504.608 5.219 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)O[C@@H](CO)C1=O ZINC000101515054 562811172 /nfs/dbraw/zinc/81/11/72/562811172.db2.gz WURFZCKCJCNQJQ-ONQGDUAMSA-N 0 2 500.724 6.064 1 30 KKEFLN CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O ZINC000101515054 562811173 /nfs/dbraw/zinc/81/11/73/562811173.db2.gz WURFZCKCJCNQJQ-ONQGDUAMSA-N 0 2 500.724 6.064 1 30 KKEFLN C/C(=N\n1c(/N=C/c2ccc(Cl)cc2)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103215655 562817062 /nfs/dbraw/zinc/81/70/62/562817062.db2.gz BMDIXRDDLGBIPP-ZTYKHXBDSA-N 0 2 531.963 5.517 1 30 KKEFLN CC(=O)Oc1ccc([C@H]2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(=O)C(F)(F)F)ccc4Cl)sc3C2)cc1 ZINC000103258779 562821080 /nfs/dbraw/zinc/82/10/80/562821080.db2.gz CJGVVUPNOUYARF-KRWDZBQOSA-N 0 2 606.022 5.781 1 30 KKEFLN O=[N+]([O-])c1cc(C(F)(F)F)c(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000103295659 562824495 /nfs/dbraw/zinc/82/44/95/562824495.db2.gz SQHWXBPOWGOXSB-UHFFFAOYSA-N 0 2 590.742 8.144 1 30 KKEFLN CC(C)(C)/C(COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N\O ZINC000140282709 562832963 /nfs/dbraw/zinc/83/29/63/562832963.db2.gz VDNKEHOVBKLDIB-ZUAQWUQRSA-N 0 2 541.636 6.041 1 30 KKEFLN O=[N+]([O-])c1cc(C(F)(F)F)c(Oc2ccc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000150613696 562848752 /nfs/dbraw/zinc/84/87/52/562848752.db2.gz AJGDYHHWTMDMEL-UHFFFAOYSA-N 0 2 625.187 8.797 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(Cl)cc2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342482 562861041 /nfs/dbraw/zinc/86/10/41/562861041.db2.gz NODMZMLPLRWTBF-OAFMDPJFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc(Cl)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342482 562861042 /nfs/dbraw/zinc/86/10/42/562861042.db2.gz NODMZMLPLRWTBF-OAFMDPJFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342504 562861048 /nfs/dbraw/zinc/86/10/48/562861048.db2.gz YRYTYISGHZTXLY-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccc(Cl)cc3)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342504 562861049 /nfs/dbraw/zinc/86/10/49/562861049.db2.gz YRYTYISGHZTXLY-SUUDBTLLSA-N 0 2 534.052 5.471 1 30 KKEFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843353 562888983 /nfs/dbraw/zinc/88/89/83/562888983.db2.gz KNLGAXJSICDYPJ-NBVPZBRFSA-N 0 2 791.939 5.868 1 30 KKEFLN CC(C)(O)CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@@]21C ZINC000299853854 562891216 /nfs/dbraw/zinc/89/12/16/562891216.db2.gz RAYDHJNMFBHXHA-VRWPIESUSA-N 0 2 594.677 6.768 1 30 KKEFLN CC1=C(C(=O)c2cc(Br)ccc2O)[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC(=O)N1 ZINC000299869691 562895342 /nfs/dbraw/zinc/89/53/42/562895342.db2.gz VDNNXCAWYYAYKK-HXUWFJFHSA-N 0 2 521.289 5.944 1 30 KKEFLN CCCCCCCOc1cc(=O)c2c(O)c(OCCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653691243 562906763 /nfs/dbraw/zinc/90/67/63/562906763.db2.gz ORASTLVRCFLNPL-BLPFIKBVSA-N 0 2 676.803 8.452 1 30 KKEFLN C=C(C)[C@@H](/C=C/C(C)C)C[C@@]12C[C@@H](/C=C\C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O ZINC000653719648 562908698 /nfs/dbraw/zinc/90/86/98/562908698.db2.gz VKPJJVWRZUAEMI-SBKXAVDDSA-N 0 2 602.812 8.626 1 30 KKEFLN CCC[C@H](CO)[C@@H]1C[C@@H](C2(c3cc[nH+]c(N)c3)CCCC2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631368 565163562 /nfs/dbraw/zinc/16/35/62/565163562.db2.gz ZRIDRQUJSWGOBR-VOIVMVBMSA-N 0 2 692.897 6.528 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@@H]1C[C@@H](C2(c3cc[nH+]c(N)c3)CCCC2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631368 565163569 /nfs/dbraw/zinc/16/35/69/565163569.db2.gz ZRIDRQUJSWGOBR-VOIVMVBMSA-N 0 2 692.897 6.528 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@@H]1C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)=C([O-])[C@H]2C1 ZINC000085631356 565163578 /nfs/dbraw/zinc/16/35/78/565163578.db2.gz UPFBHUIJWUKDNY-IFRBHFMQSA-N 0 2 696.885 5.471 1 30 biogenic,in-vitro KKEFLN CCC[C@H](CO)[C@@H]1C[C@@H](Cc2cc[nH+]c(NCCCO)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC([O-])=C(O)C(=O)[C@H]2C1 ZINC000085631356 565163583 /nfs/dbraw/zinc/16/35/83/565163583.db2.gz UPFBHUIJWUKDNY-IFRBHFMQSA-N 0 2 696.885 5.471 1 30 biogenic,in-vitro KKEFLN CCCC1([C@@H]2C[C@H]3C([O-])=C(O)C(=O)CCc4cc(OC)c(O)cc4[C@@H](c4ccccc4)C#C[C@@H]3C[C@@H](Cc3cc[nH+]c(N)c3)C2)CCCC1 ZINC000085631412 565164394 /nfs/dbraw/zinc/16/43/94/565164394.db2.gz XFVCBMUSUDELEL-NHJUTFAASA-N 0 2 662.871 7.211 1 30 biogenic,in-vitro KKEFLN CCCC1([C@@H]2C[C@H]3C(=O)C(O)=C([O-])CCc4cc(OC)c(O)cc4[C@@H](c4ccccc4)C#C[C@@H]3C[C@@H](Cc3cc[nH+]c(N)c3)C2)CCCC1 ZINC000085631412 565164398 /nfs/dbraw/zinc/16/43/98/565164398.db2.gz XFVCBMUSUDELEL-NHJUTFAASA-N 0 2 662.871 7.211 1 30 biogenic,in-vitro KKEFLN C=C(C)[C@H]1Cc2c(oc3c(CC=C(C)C)c4c(c(O)c3c2=O)C=CC(C)(C)O4)-c2c(O)cc(O)c(O)c21 ZINC000013373233 561711726 /nfs/dbraw/zinc/71/17/26/561711726.db2.gz IGNKZOMBJGAKHN-QGZVFWFLSA-N 0 2 502.563 6.191 1 30 endogenous,in-man KKEFLN CC(C)[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761703 561728008 /nfs/dbraw/zinc/72/80/08/561728008.db2.gz IEBXGLCCSIIGCP-VWLOTQADSA-N 0 2 506.624 5.465 1 30 KKEFLN C[C@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)n(Cc2ccc(Cl)cc2)c(CC(C)(C)CC(=O)N(C)O)c3S1 ZINC000026668573 561811786 /nfs/dbraw/zinc/81/17/86/561811786.db2.gz NOAXZQNIKFBNGQ-DEOSSOPVSA-N 0 2 640.249 8.827 1 30 KKEFLN COC(=O)C(C)(C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](CC4=C([C@H](C)C[C@H](OC(C)=O)[C@H]5OC5(C)C)CC[C@@]42C)OC(=O)C[C@@]13C ZINC000026828295 561822320 /nfs/dbraw/zinc/82/23/20/561822320.db2.gz OZHUDGIWAKILEA-YMJRFSBPSA-N 0 2 558.756 6.176 1 30 KKEFLN CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NC(C)C)cc1 ZINC000027887638 561889556 /nfs/dbraw/zinc/88/95/56/561889556.db2.gz ZWPCPODNNIPOQC-UHFFFAOYSA-N 0 2 574.747 6.179 1 30 KKEFLN CC(=O)N1CCC(C(=O)NCc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1 ZINC000028821579 561966400 /nfs/dbraw/zinc/96/64/00/561966400.db2.gz HDCCFRZARJMJEW-UHFFFAOYSA-N 0 2 607.416 5.899 1 30 KKEFLN O=S(=O)(N=C(O)NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1)c1ccccc1 ZINC000029041490 561991179 /nfs/dbraw/zinc/99/11/79/561991179.db2.gz LHYCSAHLAIJJOV-UHFFFAOYSA-N 0 2 516.392 5.172 1 30 KKEFLN CCC[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)Cn3cc[nH+]c3)cc2C(C)(C)C)=C([O-])O1 ZINC000038155903 562068042 /nfs/dbraw/zinc/06/80/42/562068042.db2.gz GNVVNACOYGNAQL-HKBQPEDESA-N 0 2 614.786 6.541 1 30 KKEFLN CCC[C@]1(CCc2ccc(O)cc2)CC([O-])=C(Sc2cc(C)c(OS(=O)(=O)Cn3cc[nH+]c3)cc2C(C)(C)C)C(=O)O1 ZINC000038155903 562068044 /nfs/dbraw/zinc/06/80/44/562068044.db2.gz GNVVNACOYGNAQL-HKBQPEDESA-N 0 2 614.786 6.541 1 30 KKEFLN Cc1cc(SC2=C([O-])C[C@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155930 562068264 /nfs/dbraw/zinc/06/82/64/562068264.db2.gz JUHVKHSKMQWQKM-WJOKGBTCSA-N 0 2 613.802 6.274 1 30 KKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1cc[nH+]c1 ZINC000038155930 562068266 /nfs/dbraw/zinc/06/82/66/562068266.db2.gz JUHVKHSKMQWQKM-WJOKGBTCSA-N 0 2 613.802 6.274 1 30 KKEFLN C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O ZINC000043129152 562646298 /nfs/dbraw/zinc/64/62/98/562646298.db2.gz NKSRJZCCXATBDP-LZYOHDEWSA-N 0 2 530.549 6.077 1 30 KKEFLN O=S(=O)(CC(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 ZINC000043196026 562646713 /nfs/dbraw/zinc/64/67/13/562646713.db2.gz HIGZSPIFWKSORN-UHFFFAOYSA-N 0 2 601.487 6.494 1 30 KKEFLN O=C(/C=C/c1ccccc1)c1c(O)cc2c(c1O)[C@@H]1C[C@@H](CCCC(=O)O2)O[C@@](O)(/C=C/c2ccccc2)C1 ZINC000044387807 562656193 /nfs/dbraw/zinc/65/61/93/562656193.db2.gz GHCSEVTXYYGHAC-JLGPYDEYSA-N 0 2 526.585 5.748 1 30 KKEFLN Cc1cn(Cc2cn3ccccc3[nH+]2)c2c1cc(F)cc2C=CC(=O)[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000045253054 562659786 /nfs/dbraw/zinc/65/97/86/562659786.db2.gz SWFZBPQGMPYNOC-BJMVGYQFSA-N 0 2 506.534 5.283 1 30 KKEFLN C=C(C)[C@@H](O)Cc1ccc(-c2oc3c4c(c(CC=C(C)C)c(=O)c-3c(O)c2O)OC(C)(C)CC4)cc1O ZINC000045497512 562662756 /nfs/dbraw/zinc/66/27/56/562662756.db2.gz LGOMXMSCNFANHV-NRFANRHFSA-N 0 2 506.595 5.669 1 30 in-vitro KKEFLN CCc1ccc(-c2nc(SCc3ccc(CSc4nc(=O)c(C#N)c(-c5ccc(CC)cc5)[nH]4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000049746405 562674411 /nfs/dbraw/zinc/67/44/11/562674411.db2.gz BFEBDLRJQJLSTO-HHHXNRCGSA-N 0 2 616.772 6.484 1 30 KKEFLN C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccncc3)C[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049780696 562682068 /nfs/dbraw/zinc/68/20/68/562682068.db2.gz WOOZAKIVTNHHQU-AUROACQKSA-N 0 2 564.501 7.186 1 30 KKEFLN CCCCCCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3nc(=O)o[nH]3)cc2)CC1=O ZINC000049784882 562683837 /nfs/dbraw/zinc/68/38/37/562683837.db2.gz XQLWAJSDILRQMC-UHFFFAOYSA-N 0 2 540.749 6.462 1 30 KKEFLN C[C@]12CC(=O)N(Cc3ccc(Cl)cc3Cl)C1=C(C=CC(=O)NS(=O)(=O)c1cccs1)CCC2 ZINC000049867802 562689673 /nfs/dbraw/zinc/68/96/73/562689673.db2.gz ATUKHMAXHQIDBP-WCYCAPIHSA-N 0 2 525.479 6.133 1 30 KKEFLN CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)C(C)(C(F)(F)F)C(F)(F)F)C1=O ZINC000049949634 562695704 /nfs/dbraw/zinc/69/57/04/562695704.db2.gz TZANNCPHJUBFAE-RTBURBONSA-N 0 2 641.531 5.616 1 30 KKEFLN O=C(/C(=C/c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000064475265 562705867 /nfs/dbraw/zinc/70/58/67/562705867.db2.gz KVHLAISNOMOFBW-FBHDLOMBSA-N 0 2 549.786 6.782 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O ZINC000064490608 562705893 /nfs/dbraw/zinc/70/58/93/562705893.db2.gz VFWOTAHVWRXIOD-YXVBXJSNSA-N 0 2 558.715 8.481 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc(=O)c2c(O)c(O)c(-c3ccc(O)cc3)oc-2c1 ZINC000064490608 562705894 /nfs/dbraw/zinc/70/58/94/562705894.db2.gz VFWOTAHVWRXIOD-YXVBXJSNSA-N 0 2 558.715 8.481 1 30 KKEFLN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc(=O)c2c(O)c(O)c(-c3ccc(OC)cc3)oc-2c1 ZINC000064490696 562705909 /nfs/dbraw/zinc/70/59/09/562705909.db2.gz YMJPZUWJEJPLIE-NPUADACXSA-N 0 2 572.742 8.784 1 30 KKEFLN O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)Sc1ccccc1Br)c1ccc(Br)cc1 ZINC000064553746 562708279 /nfs/dbraw/zinc/70/82/79/562708279.db2.gz OZDGFSWOGJJZCG-UDWIEESQSA-N 0 2 535.213 6.842 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccccc4C)CC3)cc1C)C2 ZINC000066097467 562710836 /nfs/dbraw/zinc/71/08/36/562710836.db2.gz DZKHLYDWDBASTJ-UHFFFAOYSA-N 0 2 627.763 6.382 1 30 KKEFLN Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccc(-c3c4cc(C)cc(C)c4sc3C(=O)N(C)C)cc2)cc1 ZINC000066251360 562714503 /nfs/dbraw/zinc/71/45/03/562714503.db2.gz SBJWASMXBSBHSJ-UHFFFAOYSA-N 0 2 549.718 5.630 1 30 KKEFLN COc1cc(C=CC(=O)COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(O)cc2)ccc1OCc1ccccc1 ZINC000072118925 562723724 /nfs/dbraw/zinc/72/37/24/562723724.db2.gz VYSIFVMYAYFFMU-YRNVUSSQSA-N 0 2 566.562 5.826 1 30 KKEFLN CCOc1c2c(c(OCC)c3ccccc31)C(=O)N(c1ccc(CC3(NC(O)=NS(=O)(=O)c4ccccc4Br)CC3)cc1C)C2 ZINC000072123745 562724926 /nfs/dbraw/zinc/72/49/26/562724926.db2.gz PFLBBNHPNKWOFF-UHFFFAOYSA-N 0 2 692.632 6.836 1 30 KKEFLN CC(C)(C)C(=O)ONCCCN1c2ncnn2[C@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@H]2c1ccc(Br)cc1 ZINC000072134020 562727087 /nfs/dbraw/zinc/72/70/87/562727087.db2.gz SVHDQSBIHZJOLM-PXJZQJOASA-N 0 2 693.440 7.242 1 30 KKEFLN O=C(/C(=C\c1cc(Br)c(O)c(Br)c1)S(=O)(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000072171923 562730586 /nfs/dbraw/zinc/73/05/86/562730586.db2.gz JHQNAQHIHHZLRS-RGVLZGJSSA-N 0 2 694.033 7.281 1 30 KKEFLN Cc1cc(C)c2c(n1)S(=O)(=O)N(CCC[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)C(C(=O)c1ccc(Cl)cc1)=C2[O-] ZINC000082191395 562742666 /nfs/dbraw/zinc/74/26/66/562742666.db2.gz ISZHXPKCVICHJC-UHFFFAOYSA-N 0 2 635.108 5.697 1 30 KKEFLN C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(c3oc4cc(O)c(O)cc4c(=O)c3C1=O)C2=O)C(=C)C ZINC000084690340 562749574 /nfs/dbraw/zinc/74/95/74/562749574.db2.gz GNNBHBRZPVSHKB-XWSYADGDSA-N 0 2 600.796 8.891 1 30 KKEFLN O[C@H]([C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1 ZINC000095547525 562758789 /nfs/dbraw/zinc/75/87/89/562758789.db2.gz FYKYGZKLICONGQ-KMKAFXEASA-N 0 2 814.660 9.388 1 30 KKEFLN Cn1cncc1C#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3[C@@H]2c2c[nH]c3ccccc32)cc1 ZINC000095570698 562768408 /nfs/dbraw/zinc/76/84/08/562768408.db2.gz PDEJBMUXYHBVBV-MGBGTMOVSA-N 0 2 526.640 7.610 3 30 KKEFLN CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 ZINC000095581291 562772115 /nfs/dbraw/zinc/77/21/15/562772115.db2.gz VRXPTORFOBHUFN-UHFFFAOYSA-N 0 2 519.530 5.510 1 30 KKEFLN COc1ccc(-n2cc(Oc3ccc(S(=O)(=O)Nc4ncc(Cl)s4)cc3C#N)c(C(C)C)n2)cc1 ZINC000095581337 562772126 /nfs/dbraw/zinc/77/21/26/562772126.db2.gz FUQGKJHTTQCQCH-UHFFFAOYSA-N 0 2 530.031 5.579 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)c(C#N)c1 ZINC000095581729 562772252 /nfs/dbraw/zinc/77/22/52/562772252.db2.gz CBZKHOVYWJFDJJ-UHFFFAOYSA-N 0 2 557.938 5.820 1 30 KKEFLN Cc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1 ZINC000095582179 562772484 /nfs/dbraw/zinc/77/24/84/562772484.db2.gz CZAICTKWCQCUDI-UHFFFAOYSA-N 0 2 517.514 5.392 1 30 KKEFLN CCn1nc(C(C)(C)C#N)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095582298 562772562 /nfs/dbraw/zinc/77/25/62/562772562.db2.gz DCZNLQPWOVGVOP-UHFFFAOYSA-N 0 2 518.624 5.292 1 30 KKEFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N ZINC000095583058 562772766 /nfs/dbraw/zinc/77/27/66/562772766.db2.gz WMCCFADNIGPJQN-UHFFFAOYSA-N 0 2 523.493 5.166 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(NC2CCC2)c1 ZINC000095583437 562772910 /nfs/dbraw/zinc/77/29/10/562772910.db2.gz DQVTZKFZTNPAJN-UHFFFAOYSA-N 0 2 539.042 5.683 1 30 KKEFLN CCc1cc(-n2ccc(C(F)(F)F)n2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095583492 562772917 /nfs/dbraw/zinc/77/29/17/562772917.db2.gz FNBOSWMOXSNDOJ-UHFFFAOYSA-N 0 2 519.530 5.375 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(F)(F)CC1 ZINC000095583794 562773079 /nfs/dbraw/zinc/77/30/79/562773079.db2.gz FWVYMVYAWQQZCO-UHFFFAOYSA-N 0 2 525.002 5.492 1 30 KKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cccc(C(F)(F)F)n2)c1 ZINC000095584638 562773304 /nfs/dbraw/zinc/77/33/04/562773304.db2.gz CVEHIQGCKISXFD-UHFFFAOYSA-N 0 2 502.499 5.689 1 30 KKEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(Cl)c1 ZINC000095585853 562773741 /nfs/dbraw/zinc/77/37/41/562773741.db2.gz ZTZRVFZJYXGQQS-UHFFFAOYSA-N 0 2 539.948 5.681 1 30 KKEFLN COc1ccc(C(=O)c2cc3cc(/C=C/C(=O)c4ccc5c(c4O)C=C[C@](C)(CCC=C(C)C)O5)ccc3o2)cc1 ZINC000095588925 562774777 /nfs/dbraw/zinc/77/47/77/562774777.db2.gz HDANMWKNBYHURD-QEIUVMBSSA-N 0 2 548.635 8.185 1 30 KKEFLN C=CCO/N=C(/Cn1c(=O)c2cc(CC)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)c1ccc(OC)cc1 ZINC000096170002 562791001 /nfs/dbraw/zinc/79/10/01/562791001.db2.gz ZYNIHCZQAGOPLC-ONQIKCEGSA-N 0 2 649.729 5.874 1 30 KKEFLN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 ZINC000100014504 562806132 /nfs/dbraw/zinc/80/61/32/562806132.db2.gz NBPXCYKNOJWAMV-MXBOTTGLSA-N 0 2 559.688 6.178 1 30 KKEFLN N#Cc1cccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178181 562809693 /nfs/dbraw/zinc/80/96/93/562809693.db2.gz RNQTYSLFZPWCAS-RUZDIDTESA-N 0 2 504.608 5.219 1 30 KKEFLN C[C@@H](CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C(=O)C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O ZINC000101803895 562812179 /nfs/dbraw/zinc/81/21/79/562812179.db2.gz PTFXIKSSFZFPSE-LQJQRVQGSA-N 0 2 587.798 6.004 1 30 KKEFLN CCCCCCCCOc1ccc(-c2nnc([C@@](C)([NH3+])CO[P@@](=O)([O-])O)s2)cc1C(F)(F)F ZINC000103238265 562819169 /nfs/dbraw/zinc/81/91/69/562819169.db2.gz HUMSNEXMXSTWBK-IBGZPJMESA-N 0 2 511.503 5.246 1 30 KKEFLN CCCCCCCCOc1ccc(-c2nnc([C@@](C)([NH3+])CO[P@](=O)([O-])O)s2)cc1C(F)(F)F ZINC000103238265 562819170 /nfs/dbraw/zinc/81/91/70/562819170.db2.gz HUMSNEXMXSTWBK-IBGZPJMESA-N 0 2 511.503 5.246 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccccc3Cl)cc2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342500 562861045 /nfs/dbraw/zinc/86/10/45/562861045.db2.gz BRKUVXZWVSJHJE-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN Cc1cccc(CNC(CCCCc2ccc(OCc3ccccc3Cl)cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342500 562861046 /nfs/dbraw/zinc/86/10/46/562861046.db2.gz BRKUVXZWVSJHJE-PGFYKJRFSA-N 0 2 534.052 5.471 1 30 KKEFLN C=C(C)[C@@H](O)C[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(c3oc4cc(O)c(O)cc4c(=O)c3C1=O)C2=O)C(=C)C ZINC000299831744 562885695 /nfs/dbraw/zinc/88/56/95/562885695.db2.gz FEGWCWSOMOLCAP-YZKXOLEWSA-N 0 2 616.795 7.862 1 30 KKEFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843350 562888962 /nfs/dbraw/zinc/88/89/62/562888962.db2.gz KNLGAXJSICDYPJ-BSOUVKEBSA-N 0 2 791.939 5.868 1 30 KKEFLN CCCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913870 562917731 /nfs/dbraw/zinc/91/77/31/562917731.db2.gz JOJDSZIPMXOBLL-BHBYDHKZSA-N 0 2 578.614 5.808 1 30 KKEFLN CCCC[C@@H]1C[C@H]2C([O-])=CC(=O)CCc3cc(OC)c(O)c(CCc4ccccc4)c3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631539 565164499 /nfs/dbraw/zinc/16/44/99/565164499.db2.gz BIUSNIJUNWYLMA-ZQCGDWPPSA-N 0 2 696.932 8.855 1 30 biogenic,in-vitro KKEFLN CCCC[C@@H]1C[C@H]2C(=O)C=C([O-])CCc3cc(OC)c(O)c(CCc4ccccc4)c3[C@@H](c3ccccc3)C#C[C@@H]2C[C@@H](Cc2cc[nH+]c(N)c2)C1 ZINC000085631539 565164501 /nfs/dbraw/zinc/16/45/01/565164501.db2.gz BIUSNIJUNWYLMA-ZQCGDWPPSA-N 0 2 696.932 8.855 1 30 biogenic,in-vitro KKEFLN