smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2794650 DXDSDUIHAWVREV-GDBMZVCRSA-N 504.966 3.732 50 50 KHGA O=C(CCl)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3130832 MBXBEVVFKSOOQH-SECBINFHSA-N 501.004 3.629 50 50 KHGA O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1cccc2ccccc12 229971235 OLDAKIMCQXIHKK-YZEAIEHJSA-N 520.221 3.946 50 50 KHGA CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 97945849 KELNADFIEGTPOV-UHFFFAOYSA-N 601.697 3.538 50 50 KHGA in-vitro CCOc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccccc1 2530523 MLQZNBUESOVODR-JVWAILMASA-N 515.551 3.912 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 4327134 LVICEQXOYFKUPX-XAZZYMPDSA-N 630.448 3.591 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)cc1OC 4335645 NARRDXFIWRRDDU-WKULSOCRSA-N 532.578 3.824 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1 2544090 JIROGAMPXDSJDZ-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S 101122765 SDVWZIDCNZKCMX-UKVBVZPVSA-N 594.812 3.840 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccccc2)cc(OC)c1OC 1210280 VJDGWXPJZPCCKQ-JFLMPSFJSA-N 504.572 3.598 50 50 KHGA biogenic,in-vitro CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1c(Cl)cccc1Cl 2542042 UOVIHZQAEWRZQO-NSKAYECMSA-N 531.360 3.589 50 50 KHGA Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1 102316139 ZUZSODVMXFFNOF-AFUMVMLFSA-N 527.318 3.908 50 50 KHGA COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)=C(C#N)[C@@H]1c1ccccc1F 2918217 ICHRJZTWOMCHLX-LEWJYISDSA-N 533.965 3.606 50 50 KHGA CC(=O)O[C@@H]1[C@@H](CI)O[C@@H](Oc2cccc(Oc3ccccc3)c2)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848442284 KSYRKDBMFMZMRQ-GNADVCDUSA-N 584.359 3.813 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2c(CN(CC)CC)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1F 150614416 NMRCRVFEJIZTOA-VVEOGCPPSA-N 630.479 3.718 50 50 KHGA O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1cc(I)cc(I)c1O 4531194 OESBJQGUMHECNX-FBCYGCLPSA-N 578.173 3.720 50 50 KHGA Cc1ccc(NC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 245240600 QLLATJSJRGLHJW-VKXCEXFMSA-N 512.242 3.736 50 50 KHGA N#CC(C#N)=C1c2cc(S(=O)(=O)N3CCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCC3)cc21 623807 YMJCHZMILZKOOL-UHFFFAOYSA-N 522.652 3.865 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 4329949 GMIVWIBDRQRHON-FJEPWZHXSA-N 584.423 3.964 50 50 KHGA CCCOc1ccc(C=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)cc1OC 252677958 BOMQFVIRLWGQQZ-VWLOTQADSA-N 513.554 3.754 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)n2-c2ccccc2)cc1OC 6162832 SKXLIEDQFIQZAI-VULFUBBASA-N 534.554 3.808 50 50 KHGA C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(OCc2ccccc2)cc1 102278390 OEAKBJQCBURGCM-RGXNXFOYSA-N 563.622 3.918 50 50 KHGA COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C(C)=O)cc4)ccc32)cc1 1857799891 LHTMWOJHWGALCB-XMMPIXPASA-N 504.520 3.662 50 50 KHGA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1)c1ccco1 245380723 IQNAFKGNDPHNLM-SPGVSREJSA-N 509.150 3.781 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n2-c2ccc(C)cc2)cc1 2304593 VPLPNQQDXFLIAL-RWPZCVJISA-N 531.594 3.957 50 50 KHGA CSCC[C@H](NC(=O)N[C@H](CCSC)C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 5431423 UAMQNDYCCRCTJH-BGYRXZFFSA-N 566.614 3.557 50 50 KHGA CCC(=O)OCC(=O)[C@@]1(OC(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 60291633 UOCNBCVPZWLUKX-WDTKEXHNSA-N 525.013 3.646 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2OC)cc1 4302561 RCAOMLGZKYZZIY-OCSSWDANSA-N 503.555 3.892 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1OC 43190706 IBASWRHOHMFJQR-FJEPWZHXSA-N 501.518 3.576 50 50 KHGA COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)Cc4cccc([N+](=O)[O-])c4)ccc32)cc1 1857800748 SFHPLHKHUHJMNZ-HSZRJFAPSA-N 521.507 3.508 50 50 KHGA O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4282236 XLADWKOSGAJPGL-XJQVSLMDSA-N 605.445 3.629 50 50 KHGA N#C/C(=C/c1cc(I)cc(I)c1O)C(=O)Nc1ccc(O)cc1 107095580 GIYNGRTXUOIDIC-YHYXMXQVSA-N 532.075 3.853 50 50 KHGA CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4Cl)c32)ccc1OCC(N)=O 1119454 WDKUYTYUBVPTGZ-IBGZPJMESA-N 500.342 3.864 50 50 KHGA O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S 100673293 SDVWZIDCNZKCMX-JOBJLJCHSA-N 594.812 3.840 50 50 KHGA CCCOC[C@](CCl)(OC(=O)Cn1c(=O)sc2ccccc21)C(=O)Cn1c(=O)sc2ccccc21 100701618 DYUSTWSZAKRLLB-DEOSSOPVSA-N 535.043 3.656 50 50 KHGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)=C(C#N)[C@H]1c1ccccc1F 2918215 ICHRJZTWOMCHLX-RTWAWAEBSA-N 533.965 3.606 50 50 KHGA CCn1c(SCC(=O)N/N=C/c2cc(Br)ccc2OC)nnc1-c1ccc(OC)cc1 2340194 IRQNTFVRQAJDGD-FSJBWODESA-N 504.410 3.987 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2OC)cc1 4259966 NNHIGRDJSCKDCU-MTDXEUNCSA-N 539.610 3.522 50 50 KHGA CCOc1cc(OCc2ccccc2C)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N 102269158 WDUKCANXQFTIPJ-AMVVHIIESA-N 624.500 3.641 50 50 KHGA CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1 3672511 DRBHPCQKMPGMQP-CMJOXMDJSA-N 550.524 3.626 50 50 KHGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl 2544140 CIFXNRXQFYMIIG-DHRITJCHSA-N 550.818 3.750 50 50 KHGA O=C1N=C(NNC(=O)c2ccc(Br)cc2)N(c2ccccc2)/C1=C/c1ccc2c(c1)OCO2 25583779 JDQXEWLZKFYMSQ-XDHOZWIPSA-N 505.328 3.856 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2)cc1OC 2544501 XYNXLYYKMRZVTO-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3O)n2-c2ccccc2)cc1OC 2699881 GYOVJBOVGKHGHP-VULFUBBASA-N 505.556 3.605 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2OC)cc1 4330580 COMNLAKDDYETPQ-WKULSOCRSA-N 554.397 3.956 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1 4302918 YLMYQPPOUMCDDR-MZJWZYIUSA-N 510.344 3.557 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc(OC)c1OC 4302468 LAKZXMYWJNBTEB-IPPBACCNSA-N 570.396 3.574 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1 4335723 ZSPNWFOTUZXOER-UXHLAJHPSA-N 503.555 3.973 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc(OC)c1OC 4293315 UNGMLEWAMJBCEE-IPPBACCNSA-N 511.962 3.825 50 50 KHGA COC(=O)c1sc2cc(NC(=S)NNC(=O)[C@@H](C)Oc3ccc4c(c3)OCO4)ccc2c1Cl 2858352 PFULRCILEJPRCH-SNVBAGLBSA-N 507.977 3.855 50 50 KHGA O=C(O)CCN1C(=O)/C(=C/c2ccc(N(CCBr)CCBr)cc2)SC1=S 101053891 UYXYREKNWAGXHS-KAMYIIQDSA-N 522.284 3.959 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc(OC)c1OC 4260057 XYXPVQKRMULJDD-IPPBACCNSA-N 570.396 3.574 50 50 KHGA NNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 97950557 NRMMLGZCGJJBSE-WDYNHAJCSA-N 552.631 3.951 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)n2-c2ccccc2)cc1OC 2206053 AQNDSZSOJQDVFI-VULFUBBASA-N 505.556 3.605 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1 2544418 FPUPLSHBNRTYJV-MZJWZYIUSA-N 510.344 3.557 50 50 KHGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 256965477 QNXUUBBKHBYRFW-SNDISCEZSA-N 569.066 3.963 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 4261305 RBOIFBHCFIHHCQ-JVWAILMASA-N 530.002 3.777 50 50 KHGA CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OC(=O)N4CCOCC4)c2)C(C#N)=C(N)O3)cc1OC 1087857 WLABRUSUWRMOAQ-QFIPXVFZSA-N 517.542 3.533 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2OCC)cc1 4283462 IDISLQBPMYTGFE-OCSSWDANSA-N 503.555 3.892 50 50 KHGA CCOC(=O)c1ccc(N2[C@H](c3ccc(F)cc3)[C@@H]3C(=O)OC(=O)[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 227194981 MAQURTMPTRMTCQ-DNVJHFABSA-N 513.477 3.698 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OCC)c2)cc1 4287178 LFVRJDFHEBEIKO-FDAWAROLSA-N 533.581 3.982 50 50 KHGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1 13320796 VTPIVXJKZNOAHB-WFMQBCDOSA-N 505.015 3.994 50 50 KHGA C=C(C)C(=O)OC[C@H](O)COCCC[Si]1(C)O[Si](C)(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 245189284 MDIPNFHXQNLQFC-RAYWRMOGSA-N 783.178 3.658 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2OCC)cc1 4292542 OYWBXCIBKSTBIB-OKCVXOCRSA-N 507.518 3.722 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1OC 2542650 AOVAKGYYIPNJDX-IPPBACCNSA-N 554.397 3.874 50 50 KHGA Cc1ccc(NC(=S)NNC(=O)/C(=N/Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 22022795 XSQVQLHZTBGING-MEFGMAGPSA-N 502.021 3.866 50 50 KHGA N#CC1=C(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)NC(=O)C[C@H]1c1ccccc1F 59739599 FZHMYTJLLCYULY-FQEVSTJZSA-N 528.631 3.711 50 50 KHGA C/C(=N\NC(N)=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=C/C(=N\NC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257347170 WUJNUKDZQWWMKO-XQXUXIGDSA-N 500.644 3.518 50 50 KHGA Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(OCc2ccccc2Cl)cc1 2520733 BDNMLUQAOCXYEP-CCVNUDIWSA-N 514.933 3.896 50 50 KHGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2521088 RACMRCNRJOBVNC-LGJNPRDNSA-N 520.394 3.950 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1 2531824 MLGRXCNDEXUFQL-RDRPBHBLSA-N 531.590 3.886 50 50 KHGA COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1OC 43761053 QUBZVNVCAUHKHO-AFUMVMLFSA-N 503.964 3.931 50 50 KHGA C=C(C)C(=O)OC[C@H](O)COCCC[Si]1(C)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 245189285 MDIPNFHXQNLQFC-ZLSUQDKESA-N 783.178 3.658 50 50 KHGA COC(=O)[C@H](/C(=N/NC(N)=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O 102299969 JCWNSGRBOZBCIS-QJGIWPHVSA-N 526.981 3.514 50 50 KHGA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccccc4)c3N2)cc1 2794327 AKUQKWZWXDXSIT-RBUKOAKNSA-N 504.538 3.861 50 50 KHGA O=C(COc1cccc(Cl)c1)N/N=C/c1cc(Br)cc(I)c1O 1216045 WXSHTXWLSKPREF-FBCYGCLPSA-N 509.525 3.942 50 50 KHGA O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1cccc2ccccc12 229971230 OLDAKIMCQXIHKK-JNYDFHNISA-N 520.221 3.946 50 50 KHGA O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4259431 JXECCHAWKNSTMT-BRJLIKDPSA-N 509.316 3.519 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccccc1 4296338 MAXVMNGJNJGJMO-MZJWZYIUSA-N 510.344 3.557 50 50 KHGA Cc1ccc(OCC(=O)N/N=C/c2cc(I)c(O)c(I)c2)c(C)c1 59696288 LXDJJPRRQVTDOY-DNTJNYDQSA-N 550.134 3.747 50 50 KHGA O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NNc1nc(O)c2ccccc2n1 1875353147 KULDQDJKDGEBEX-UHFFFAOYSA-N 517.489 3.841 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3cccc(O)c3)n2-c2ccccc2)cc(OC)c1OC 1474808 ARVMCQYDCJJYIT-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccccc1Cl 2520724 GPQTZRHEEOFOMD-IPPBACCNSA-N 544.959 3.904 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2OC)cc1 4303345 CJJCMYQBJYHLIQ-KCSSXMTESA-N 563.607 3.991 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2-c2ccccc2)cc(OC)c1OC 2336937 BFIFORUBYAJKBF-RWPZCVJISA-N 547.593 3.901 50 50 KHGA C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 253387612 CXXBGCIMYQWORX-SXNZOZDMSA-N 655.745 3.708 50 50 KHGA biogenic COc1ccc(-c2n[nH]c3c2[C@H](c2cc(Cl)c(OC(=O)N4CCOCC4)c(OC)c2)C(C#N)=C(N)O3)cc1 718480 FQQCGMLULAANQD-HXUWFJFHSA-N 537.960 3.796 50 50 KHGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(Br)cc(Br)c1O 100614401 RDRRYDJPMGCANW-BHGWPJFGSA-N 544.675 3.839 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1 2542647 FCJBMUUMGURWMB-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccc(F)cc1 4210265 SZGMRHVVWDITDS-DHRITJCHSA-N 531.281 3.738 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc(OC)c1OC 4354684 SBQYMNCYYPRZOT-IPPBACCNSA-N 511.962 3.825 50 50 KHGA O=C(Cl)c1cc(I)c(I)c(I)c1 4914504 JQFAXAVCAIBPIE-UHFFFAOYSA-N 518.257 3.879 50 50 KHGA CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2794652 DXDSDUIHAWVREV-ZBFHGGJFSA-N 504.966 3.732 50 50 KHGA O=C(N/N=C/c1cc(I)cc(I)c1O)c1cncc(Br)c1 33354265 CHSNZMHIVDPTRQ-BLLMUTORSA-N 571.938 3.523 50 50 KHGA COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2Br)=C(C#N)[C@H]1c1ccc(OC)cc1 2860641 WESKEMDOEVQWRR-NHCUHLMSSA-N 544.427 3.876 50 50 KHGA C[Si]1(c2ccccc2)O[Si](C)(c2ccccc2)O[Si](C)(c2ccccc2)O[Si](C)(c2ccccc2)O1 169897725 IRVZFACCNZRHSJ-UHFFFAOYSA-N 544.904 3.983 50 50 KHGA COc1cc(Br)cc(/C=N/NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1O 2928503 JLEVIWIOFCCEOO-OUVUEBTHSA-N 539.342 3.993 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2OCC)cc1 4354574 SYPFADFFEOKJNC-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1 2544035 DSCWBQDFIRNXLC-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccccc2Cl)cc1Cn1cnc([N+](=O)[O-])n1 101130260 VXBMMAZPXNQFFH-XODNFHPESA-N 533.932 3.913 50 50 KHGA O=C(NNC(=O)C1=NO[C@H](CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1)Nc1ccccc1 150352440 WXOOKKXNXFRLGZ-IBGZPJMESA-N 658.034 3.994 50 50 KHGA C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1 2220732 YYANKMOIHCSMMB-OPEKNORGSA-N 544.431 3.990 50 50 KHGA CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@@H]4C(N5C(=O)c6ccccc6C5=O)=NC=N[C@@H]43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 197366430 RSALMWXDDHSQLZ-YPHWZCOPSA-N 641.874 3.804 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)cc1 4330583 XBVNQKKHMRYHNK-OCSSWDANSA-N 503.555 3.721 50 50 KHGA COc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1 2544297 KVLRRNINLOJJBB-MZJWZYIUSA-N 556.369 3.783 50 50 KHGA COc1cc(/C=N\NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1cc(F)c(F)cc1Cl 100498709 HAHRMEAWLXYDSM-NVJOKUIPSA-N 526.887 3.650 50 50 KHGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1 2597694 ZOWMUYTYIHOALY-DHRITJCHSA-N 506.367 3.641 50 50 KHGA COc1cc(OCc2c(F)cccc2Cl)cc(OC)c1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C 102278653 DBGGJMCVYDMFRH-VQDMIRLNSA-N 628.065 3.760 50 50 KHGA Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)cc1 4354389 OTMFSAZMXPBFNI-XODNFHPESA-N 512.335 3.996 50 50 KHGA O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 2751621 HMKMTIRSONERPQ-AWQFTUOYSA-N 561.130 3.537 50 50 KHGA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br 252695427 ZTWWGNIGPQYILY-UHILSJQUSA-N 519.274 3.768 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)sc2c1CC[C@@H](C)C2 4259625 YQTRRLBLFLOTLF-QQUGTJAQSA-N 508.394 3.607 50 50 KHGA Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)c1 2542849 PWCFZKYYNKYGJG-XODNFHPESA-N 512.335 3.996 50 50 KHGA C=C(C)C(=O)OC[C@@H](O)COCCC[Si]1(C)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 170176758 MDIPNFHXQNLQFC-YNWRAZJWSA-N 783.178 3.658 50 50 KHGA COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1O 4260461 IWKFFYKFAWTPGO-DHRITJCHSA-N 511.332 3.504 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2C)ccc1OC(=O)c1cccc(Br)c1 2543757 VUCXLZDITRQNRR-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA O=C(N/N=C/c1cc(I)cc(I)c1O)c1cccc(F)c1 100380441 JLGXKDBENQOLDW-CNHKJKLMSA-N 510.044 3.504 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 2532116 HTJFZCUELSISHO-MZJWZYIUSA-N 510.344 3.557 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)c1cccc(Br)c1 2521652 JJEBPGGSPCIUMW-LGJNPRDNSA-N 514.307 3.905 50 50 KHGA COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)C1C2CC3CC(C2)CC1C3 2242786 SQZNWTHUHBXDRX-VWJSQJICSA-N 582.621 3.650 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(C)cc1 2532107 IDADJDADTSRXFQ-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1 2542634 XQQKRLWERVIGOS-UVHMKAGCSA-N 545.308 3.530 50 50 KHGA CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2)N1 6244491 YKVPALVWDPQIFA-RUZDIDTESA-N 563.661 3.942 50 50 KHGA CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@@H]1c1ccccc1OCC 9330715 RZOJXCSVNZQLDG-GOTSBHOMSA-N 509.584 3.594 50 50 KHGA Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Br)cc1OC(=O)c1ccccc1 2242785 WPFMMAFIOGECKE-CCVNUDIWSA-N 573.367 3.645 50 50 KHGA O=C1[C@H]2[C@H](C(=O)N1c1ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc1)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 245311302 MVSBDYJUWOLFDK-WAYQQMLISA-N 562.258 3.504 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1 25580465 NMUODWUGKOIIFI-CVKSISIWSA-N 501.524 3.522 50 50 KHGA O=C(NN=C1C(=O)N(CN2CCCC[C@H]2c2cccnc2)c2ccc(Br)cc21)c1cccnc1 252679453 MTYXLDKJMIPMFU-NRFANRHFSA-N 519.403 3.905 50 50 KHGA COc1ccc(N(CC(=O)N/N=C/c2cccc(OC)c2OC)S(=O)(=O)c2ccccc2)cc1Cl 2906999 BKLVSTQLMABXOD-CVKSISIWSA-N 517.991 3.711 50 50 KHGA C[Si]1(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 245189219 BLZDTVROPKIJLZ-DXQBHJQTSA-N 697.088 3.576 50 50 KHGA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 245311301 MVSBDYJUWOLFDK-UBBLZMSISA-N 562.258 3.504 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1OC 2544523 VYGIAMMYIQYDDG-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(O)cc1O 4360448 URCSSOSVRCUZJM-FSJBWODESA-N 502.264 3.686 50 50 KHGA c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1 169746448 VCYDUTCMKSROID-UHFFFAOYSA-N 594.891 3.820 50 50 KHGA in-vitro COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@H]1c1ccc(OC)cc1 9110781 YIAUGJRCHJIRBQ-WOJBJXKFSA-N 519.501 3.824 50 50 KHGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Br)c1 2521157 QFYILAOAKZVAKS-LGJNPRDNSA-N 580.844 3.759 50 50 KHGA C/C(=N\NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 13302309 UCUHFWIFSHROPY-SQEMJAKJSA-N 518.371 3.697 50 50 KHGA in-vitro COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 2530599 OVHUBKYSNKQBQK-LGJNPRDNSA-N 536.393 3.650 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2)cc1 2542856 HNHXFTOBXHDGTJ-RWPZCVJISA-N 524.371 3.947 50 50 KHGA O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cc(I)cc(I)c1O 150372916 RHSNDDRPICMGMR-BHGWPJFGSA-N 638.675 3.523 50 50 KHGA N#CC1=C(N)n2c(s/c(=C\c3ccc(Br)s3)c2=O)=C(C#N)[C@@H]1c1ccc(Br)s1 3169398 SMAUXPCWRLZWJZ-HYMFSAHRSA-N 552.298 3.509 50 50 KHGA CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC(=O)N4CCOCC4)c2)C(C#N)=C(N)O3)cc1OC 1087856 WLABRUSUWRMOAQ-JOCHJYFZSA-N 517.542 3.533 50 50 KHGA CC(C)[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 245227963 TYHGOJYTSKRYQG-RVHXCRBFSA-N 575.681 3.868 50 50 KHGA COc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 30774180 IWJSNKYZGUKLPE-WGARJPEWSA-N 509.471 3.612 50 50 KHGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C#N)CCCC4)c2)cc1 2542455 ZNIFTOZGDAUFNP-RWPZCVJISA-N 502.552 3.815 50 50 KHGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OCc2ccccc2)cc1 2544139 LXCNLRWEZJKWQT-VULFUBBASA-N 513.335 3.750 50 50 KHGA CC(C)[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 245227962 TYHGOJYTSKRYQG-LACHFOGHSA-N 575.681 3.868 50 50 KHGA Cc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 245312339 UNZNHCGUCOABRD-REGBTXAMSA-N 569.290 3.914 50 50 KHGA O=C(NN=C1C(=O)N(CN2CCCC[C@@H]2c2cccnc2)c2ccc(Br)cc21)c1cccnc1 252679454 MTYXLDKJMIPMFU-OAQYLSRUSA-N 519.403 3.905 50 50 KHGA NNC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575742 KXZSQIBPIMAXBY-VVJJHMBFSA-N 510.100 3.849 50 50 KHGA N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2c(=O)[nH]1 59595850 UOHFFZNLNHMMDU-OQKWZONESA-N 564.627 3.861 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OCC)c2)cc1 4355720 NIWQUOHOIIJUPH-UXHLAJHPSA-N 503.555 3.973 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(OC)cc2)ccc1OC(=O)c1ccc(Cl)cc1 25782457 AWRCLZGAIFFCQI-WKULSOCRSA-N 509.946 3.847 50 50 KHGA O=C(NNC(=O)C1=NO[C@@H](CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1)Nc1ccccc1 150352441 WXOOKKXNXFRLGZ-LJQANCHMSA-N 658.034 3.994 50 50 KHGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2520381 ILLPBZUAGGPFHI-VULFUBBASA-N 509.906 3.988 50 50 KHGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C 256965478 QNXUUBBKHBYRFW-ZFXZQGLDSA-N 569.066 3.963 50 50 KHGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)Cc4cccc([N+](=O)[O-])c4)ccc32)cc1OC 1857800756 SLBJLEYUTIMFIE-DEOSSOPVSA-N 523.523 3.739 50 50 KHGA COc1cccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)c1 2544146 ALZPKMGIDHFIDV-MZJWZYIUSA-N 556.369 3.783 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc(OC)c1OC 4230279 LBXITFRQURZOSR-SCVNHCMCSA-N 596.434 3.974 50 50 KHGA COc1ccc(/C=N/NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 2905025 GYRIFJMGLOVCIL-LQKURTRISA-N 541.626 3.683 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2OCC)cc1 4303172 NMJPQMBGPDWGLG-KCSSXMTESA-N 563.607 3.991 50 50 KHGA Cc1ccc(S(=O)(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 71788042 XZGBBZOXFMHCCM-NRFANRHFSA-N 521.592 3.851 50 50 KHGA in-vitro COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 150353350 KSVSKLDHVFHGIC-OPEKNORGSA-N 618.309 3.931 50 50 KHGA CCOC(=O)c1c(NC(=S)NNC(=O)c2nn(C)cc2I)sc2c1CCCCCC2 2851731 CNZABHLFZYABSK-UHFFFAOYSA-N 561.471 3.553 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1 2520726 VVLPFMBTACTIAX-FJEPWZHXSA-N 542.531 3.780 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1 4295748 AJZUCQQIUSSILO-VTNSRFBWSA-N 579.606 3.609 50 50 KHGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OCC)c2)cc1 4326595 ZAFFFVSKZFFCHV-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA COc1cc(OC)c(/C=N/NC(=O)CCC(=O)N/N=C/c2cc(Br)c(OC)cc2OC)cc1Br 100043968 ACTTYMBQFLONCO-KOZSXFMUSA-N 600.264 3.627 50 50 KHGA O=C(N[C@@H](C(=O)NN=Cc1ccc(Br)cc1)c1nnc(O)c2ccccc12)c1ccccc1 252678551 FFSPIKVWLGQHMM-OAQYLSRUSA-N 504.344 3.719 50 50 KHGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2Br)=C(C#N)[C@H]1c1ccc(OC)cc1 2860642 WESKEMDOEVQWRR-RTWAWAEBSA-N 544.427 3.876 50 50 KHGA COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 1248192 KJYRAECXTFURKE-JVWAILMASA-N 501.568 3.972 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)cc3)cc2OC)cc1 4283456 HPCXAIJOFQSYIL-WKULSOCRSA-N 509.946 3.847 50 50 KHGA C=CCOc1ccc(/C=N/NC(=O)CCCC(=O)N/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC 4527745 QZSOMRDSIABKHW-UOSOPFLXSA-N 508.575 3.604 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2)cc1 2532037 ZWPFTWXOVRPBJQ-MZJWZYIUSA-N 510.344 3.557 50 50 KHGA COc1cc([C@H]2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc(Br)c1O 1299877 XFQIRWPYUTYMTL-OAHLLOKOSA-N 502.390 3.552 50 50 KHGA COc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 2883884 UGFIAHSMPMQEIJ-DHRITJCHSA-N 563.430 3.663 50 50 KHGA COc1ccc(OC)c(/C=N/NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 2904957 MIMAAQKRFGCAJZ-LQKURTRISA-N 541.626 3.683 50 50 KHGA Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccccc32)cc1 100511532 SKLOWEVLEQCOIS-QYQHSDTDSA-N 507.344 3.583 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc(OC)c1OC 4330078 VLZNSJFDHKSQLY-IPPBACCNSA-N 570.396 3.574 50 50 KHGA CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2)N1 6244492 YKVPALVWDPQIFA-VWLOTQADSA-N 563.661 3.942 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2OC)cc1 4327281 NDZVBVHUJJSJGP-WKULSOCRSA-N 509.946 3.847 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1 2544126 QYLUMKVRHKZBRI-RWPZCVJISA-N 524.371 3.947 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)cc1 4360116 DJRUMECEAGNHIG-WKULSOCRSA-N 509.946 3.847 50 50 KHGA O=C(NNS(=O)(=O)c1ccc(C2(C(=O)O)CC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 1875350171 DJVVGSGXUSPKLI-UHFFFAOYSA-N 584.459 3.534 50 50 KHGA NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 97950556 NRMMLGZCGJJBSE-VMPREFPWSA-N 552.631 3.951 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccccc1 2520727 ZRSGGUNMBUUVBI-MUFRIFMGSA-N 524.541 3.641 50 50 KHGA CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 2794649 DXDSDUIHAWVREV-GOEBONIOSA-N 504.966 3.732 50 50 KHGA CC/C=C/C1=C(C[C@@H](CC)CC2=C(C[C@H](CC)CC3=C(CCC(=O)OC)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O 2332919358 UUVPCNWWCVSJKH-PIIXRYACSA-N 570.591 3.659 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2OC)cc1 4347272 BNDZHUOYQICNFF-OCSSWDANSA-N 503.555 3.892 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)cc2OC)cc1 4283379 FUMXTCUGILQMSN-WKULSOCRSA-N 601.397 3.798 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 4282091 FPGNWJSFIXIGIH-MZJWZYIUSA-N 510.934 3.707 50 50 KHGA CCOC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@H]1c1ccccc1OCC 9330721 RZOJXCSVNZQLDG-DHIUTWEWSA-N 509.584 3.594 50 50 KHGA C=C(C)Cn1c(SCC(=O)N/N=C2/C(=O)Nc3ccccc32)nnc1-c1ccc(Br)cc1 2385214 PTNVPTKYTCHLSM-UHFFFAOYSA-N 511.405 3.848 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(OC)cc1 4355178 KKWULLFYZBFWJY-WKULSOCRSA-N 509.946 3.847 50 50 KHGA O=C(CCCCC(=O)NN=Cc1cc(Br)ccc1O)NN=Cc1cc(Br)ccc1O 244619979 FJPHPVKWFBATSY-UHFFFAOYSA-N 540.212 3.784 50 50 KHGA Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n2-c2ccccc2)cc1 2347806 CFKPFDNWWJXYDP-JFLMPSFJSA-N 501.568 3.949 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2OC)cc1 4355003 CXEBAHULZWYCLV-OCSSWDANSA-N 503.555 3.892 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 4330850 QRPJGMYZGAIHDS-OCSSWDANSA-N 519.554 3.592 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Br)cc3)cc2)cc1OC 2553520 OOHBQUQYYCNZDJ-VULFUBBASA-N 526.343 3.774 50 50 KHGA COc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 4017894 FWKWXBZHYNFLJT-RWPZCVJISA-N 508.527 3.778 50 50 KHGA CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253487171 GGBWFLFPAPYDCR-LRVWELHYSA-N 644.762 3.861 50 50 KHGA NNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 97950555 NRMMLGZCGJJBSE-FQLXRVMXSA-N 552.631 3.951 50 50 KHGA C=C(C)C(=O)OC[C@H](O)COCCC[Si]1(C)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 170176755 MDIPNFHXQNLQFC-OZIQRVDQSA-N 783.178 3.658 50 50 KHGA CN(c1ccc(C(=O)N/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 1206213 ZSNJPCRDVOEWGE-MTDXEUNCSA-N 523.611 3.996 50 50 KHGA O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4259164 GIISEWKJTCAFQM-UVHMKAGCSA-N 533.338 3.897 50 50 KHGA O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 2940446 WQHWAVRERMFDNN-YKSFBXDNSA-N 553.325 3.713 50 50 KHGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1 4259628 PSTKLHZEWXSDCK-OGLMXYFKSA-N 501.564 3.796 50 50 KHGA Cn1c(SCC(=O)N/N=C/c2cc(I)cc(I)c2O)nc2ccccc21 5359673 UQFSTFVYBNPSQV-DNTJNYDQSA-N 592.200 3.731 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(OC)c(OC)c3C(=O)O)n2-c2ccccc2)cc(OC)c1OC 100355395 NKHLAAXDXCTFSG-FJEPWZHXSA-N 607.645 3.918 50 50 KHGA CCn1c(SCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)nnc1-c1ccc(OC)cc1 864068 ASHDDCLEIWJZAE-FOKLQQMPSA-N 520.409 3.693 50 50 KHGA CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 2794651 DXDSDUIHAWVREV-HOCLYGCPSA-N 504.966 3.732 50 50 KHGA O=C(CNC(=O)c1ccc(Cl)cc1Cl)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 252679189 JFDASKFELXLKNJ-UHFFFAOYSA-N 525.348 3.519 50 50 KHGA O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1 4372632 NVAAQFVECPTTRN-ZMOGYAJESA-N 545.289 3.948 50 50 KHGA O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(C(F)(F)F)c1 13323964 ICIBMRJGMZYOKT-UHFFFAOYSA-N 504.918 3.612 50 50 KHGA O=C(CCCCC(=O)N/N=C\c1cc(Br)ccc1O)NN=Cc1cc(Br)ccc1O 954204911 FJPHPVKWFBATSY-PWJTWYNSSA-N 540.212 3.784 50 50 KHGA CC(=O)O[C@@H]1[C@H](CI)O[C@H](Oc2cccc(Oc3ccccc3)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253487473 KSYRKDBMFMZMRQ-JTKSJCOOSA-N 584.359 3.813 50 50 KHGA COc1ccc(Br)c(/C=N/NC(=O)CCCC(=O)N/N=C/c2cc(OC)ccc2Br)c1 105993552 ODIMJARIHUNHQB-DWGHPKEWSA-N 554.239 4.000 50 50 KHGA Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1 4335866 SCSWNGRSKGFTDR-AFUMVMLFSA-N 527.318 3.908 50 50 KHGA CC(C)c1cc(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(O)c(C(C)C)c1 2859171 TXZHLUYGADNQFN-UHFFFAOYSA-N 528.660 3.861 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC 102316229 AXKUFHLMCXLXAL-CCVNUDIWSA-N 526.387 3.925 50 50 KHGA COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)ccc1OCc1c(F)cccc1Cl 102279172 QBUDJIVTYBQAMO-VVZCZEDLSA-N 598.039 3.751 50 50 KHGA COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@@H]1c1ccc(OC)cc1 9359689 YIAUGJRCHJIRBQ-VQTJNVASSA-N 519.501 3.824 50 50 KHGA CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O 253487199 GPARBZTZAHGRDH-UFZYDYGVSA-N 610.745 3.664 50 50 KHGA CCOc1cc(OCc2ccc(Cl)cc2Cl)ccc1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N 102269170 VCKDDBLESGMOHV-VVEOGCPPSA-N 600.467 3.877 50 50 KHGA COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)ccc1O 725787 KCWGLHKLWQNVCR-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1 4261299 KFLAXEHCPHKCQN-CVKSISIWSA-N 557.344 3.998 50 50 KHGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1 2529621 QDKKTCZNTCAHFI-DHRITJCHSA-N 506.367 3.641 50 50 KHGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 4326687 DUMYUSXPVVSAEF-NDZAJKAJSA-N 557.584 3.554 50 50 KHGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2Br)=C(C#N)[C@@H]1c1ccc(OC)cc1 639141 WESKEMDOEVQWRR-SFTDATJTSA-N 544.427 3.876 50 50 KHGA CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O 150361746 CBBHLAUVLOQEAV-HHHIGYFJSA-N 610.745 3.664 50 50 KHGA biogenic COc1ccc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1CN1CCN(c2ccc(F)cc2)CC1 100317378 QPTRMJQSSBUXGJ-FDAWAROLSA-N 536.604 3.946 50 50 KHGA O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)[C@H]1COc2ccccc2O1 1226382 NSZYKYWIGIUWPU-XSJWTFGDSA-N 534.986 3.970 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CC(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1 150351192 JUXLKKPHHOBCSB-WKCPDWHCSA-N 698.601 3.949 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OC)c2)cc1 4347121 HNSJIGMNATXBJE-FDAWAROLSA-N 533.581 3.982 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1 4347143 PZXRFJSVPVZYPR-IPPBACCNSA-N 570.396 3.574 50 50 KHGA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC 102290862 RZWIQGVILSTGKE-KVAAJVFYSA-N 601.612 3.982 50 50 KHGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1 2544303 JJDUMCIFGLUUBS-VULFUBBASA-N 526.343 3.774 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc(OC)c1OC 2366312 CCXJELSOGPFHEP-RWPZCVJISA-N 547.593 3.901 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2)cc1 4302373 GRJHLAKNOODNEY-UXHLAJHPSA-N 503.555 3.973 50 50 KHGA CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@@H]23)cc1 230040858 XYEJYCGNJALPOJ-BBPVLXATSA-N 564.701 3.539 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OCC)cc1 4295775 RXMFTRZWEPWFBL-DPNNOFEESA-N 593.633 3.999 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n2-c2ccccc2)cc(OC)c1OC 100318099 RKVAKYHAHUPLEG-WKULSOCRSA-N 577.619 3.666 50 50 KHGA Cc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 245312338 UNZNHCGUCOABRD-FUXBONGJSA-N 569.290 3.914 50 50 KHGA COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 1234291 UJFAJAMUCHXDIG-UHFFFAOYSA-N 562.012 3.834 50 50 KHGA Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 2910210 SKJHBFMFRXMPJL-VASOMULBSA-N 510.510 3.716 50 50 KHGA CCOc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(OCC)c(OC)c3)o2)cc1OC 13574293 PFDQGVSHXZVGOT-DPCVLPDWSA-N 508.531 3.622 50 50 KHGA O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1ccccc1 229977498 RIBGKFHYHUNELX-RFPOMQOQSA-N 512.242 3.963 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(OC(=O)c4ccc(OC)cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1 150346256 ZGMRELLYPYCXLE-WMFSDKRHSA-N 684.574 3.559 50 50 KHGA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 169724513 SKWLDDHVHXQPOG-ZEQRLZLVSA-N 644.682 3.732 50 50 KHGA COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(OC)c1OC 43761032 YMAUAKBGQMWIMQ-AFUMVMLFSA-N 503.964 3.931 50 50 KHGA Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(F)cc1 2532039 MJHHIFNKLKUKAW-XODNFHPESA-N 512.335 3.996 50 50 KHGA COc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1 2544147 BJHCYJMWBIMNEB-VULFUBBASA-N 526.343 3.774 50 50 KHGA CC(C)[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 245227964 TYHGOJYTSKRYQG-VMTNDDMJSA-N 575.681 3.868 50 50 KHGA CN(C)c1ccc(/C=N/NC(=O)[C@@H]2[C@@H](c3ccccc3)[C@H](C(=O)N3CCOCC3)[C@H]2c2ccccc2)cc1 245254883 DDDYKTJUMZEEBP-SDOBAKKMSA-N 510.638 3.875 50 50 KHGA CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C1\CCCc2c1no[n+]2[O-] 102445821 XOUFNLSIXRGXQL-ZOCNZVAZSA-N 617.450 3.742 50 50 KHGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C(C)=O)cc4)ccc32)cc1OC 1857799648 QICGHRCBRHYYAT-VWLOTQADSA-N 506.536 3.892 50 50 KHGA C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 253387611 CXXBGCIMYQWORX-QEYYYTKJSA-N 655.745 3.708 50 50 KHGA biogenic CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1 4283619 XIWPBKVUAXWJOY-OCSSWDANSA-N 503.555 3.892 50 50 KHGA CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 12524375 VLMDSMCCGXJMCH-FCDQGJHFSA-N 508.578 3.728 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1OC 2570263 BBAWJYFXMUFGKX-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(OC)cc3)cc2OCC)cc1 4283166 HEXONXKRJOWGMC-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1 102316004 VBFZVQNZOFFJAL-AFUMVMLFSA-N 543.317 3.608 50 50 KHGA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1 2519959 SIPBSDYYWLQYAT-MTDXEUNCSA-N 517.611 3.757 50 50 KHGA COc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1OC 43761028 JLJLWIDADCZECM-AFUMVMLFSA-N 503.964 3.931 50 50 KHGA C/C(=N\NC(N)=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=C/C(=N\NC(N)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347169 WUJNUKDZQWWMKO-IFMLCVHZSA-N 500.644 3.518 50 50 KHGA N#CC1=C(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)NC(=O)C[C@@H]1c1ccccc1F 59739608 FZHMYTJLLCYULY-HXUWFJFHSA-N 528.631 3.711 50 50 KHGA COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3OC)cc2)cc1Cn1cnc([N+](=O)[O-])n1 19800557 QFALBRYNXWFTMB-CCVNUDIWSA-N 516.514 3.595 50 50 KHGA CC[C@H](C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1 2867197 FCXMWXANYBTGNE-ZDUSSCGKSA-N 541.411 3.528 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)sc2c1CC[C@@H](C)C2 4230054 DMYLWGXOXZXNDW-FVXKHRDXSA-N 515.975 3.898 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2OC)cc1 4260611 NDRZXWVNGULOKX-JFLMPSFJSA-N 531.550 3.530 50 50 KHGA O=C(N/N=C/c1cc(Br)cc(Br)c1O)C(=O)Nc1nnc(-c2ccccc2)s1 4210386 STCUJHOBZXFFPD-DNTJNYDQSA-N 525.182 3.525 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 4355670 XNKUKOOCMNXHRG-IBBHUPRXSA-N 614.449 3.973 50 50 KHGA NNC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575744 KXZSQIBPIMAXBY-OKKQSCSOSA-N 510.100 3.849 50 50 KHGA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)c1nn(C)cc1I 2851846 GYWJRJZQBILQPV-UHFFFAOYSA-N 555.423 3.561 50 50 KHGA Cc1ccc(NC(=S)NNC(=O)CCCCC(=O)NNC(=S)Nc2ccc(C)c(C)c2)cc1C 20394796 GVNLCVATSZNIHL-UHFFFAOYSA-N 500.694 3.816 50 50 KHGA COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1cccc2ccccc12 2542038 QBVJWJQGCVIBBP-KVSWJAHQSA-N 577.399 3.808 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1OC 4296374 WEZUCGPXXHICMX-CCVNUDIWSA-N 526.387 3.925 50 50 KHGA O=C(N/N=C(C(=N/NC(=O)c1ccc(O)c([N+](=O)[O-])c1)/c1ccccc1)\c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1 104194841 FJKVUELJTVYZBH-XDHTVYJESA-N 568.502 3.883 50 50 KHGA Cc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N/N=C/c3c(Br)cnn3C)o2)n1 1012114 DFWJUDFRHBHAQJ-QPJQQBGISA-N 503.304 3.949 50 50 KHGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1 2542666 PULGYHNIEMIYHX-CVKSISIWSA-N 501.524 3.522 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2I)ccc1OC(=O)c1ccc(C)cc1 2542620 SPWBOMIJUBQEDF-CCVNUDIWSA-N 571.371 3.708 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc1OC 2215705 USHGLRKSFNWWOM-JFLMPSFJSA-N 517.567 3.892 50 50 KHGA Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1 19912729 IDFFJCPHSJZPRP-JFLMPSFJSA-N 508.003 3.930 50 50 KHGA O=C(N/N=C/c1cc2ccccc2[nH]c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4229148 NYMAJSOGPZCEFU-MZJWZYIUSA-N 532.354 3.632 50 50 KHGA O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O 26500814 LMAFSGDNHVBIHU-XUIWWLCJSA-N 664.398 3.682 50 50 KHGA in-vivo COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)=C(C#N)[C@@H]1c1ccccc1F 2918219 ICHRJZTWOMCHLX-SFTDATJTSA-N 533.965 3.606 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1OC 2542658 IXGJZFXIYYIIQL-IPPBACCNSA-N 554.397 3.874 50 50 KHGA O=C(CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1ccccc1 229977503 RIBGKFHYHUNELX-JMCDZUJHSA-N 512.242 3.963 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1 4330735 SXMQLXBZYZZPIW-WKULSOCRSA-N 554.397 3.956 50 50 KHGA COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)c1 2869645 SEWQHLXCTVJEMM-RWPZCVJISA-N 549.609 3.917 50 50 KHGA Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc(Cl)ccc1OCc1c(Cl)cccc1Cl 2541980 MJWBASPNATYELD-ZNLRHDTNSA-N 521.752 3.844 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 2553466 GOXSMWXBWAHUMR-RWPZCVJISA-N 524.371 3.947 50 50 KHGA C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(OCc3c(F)cccc3Cl)cc2)nnn1-c1nonc1N 102279089 AFFFHVVVNLBCBC-WMSRZQMCSA-N 568.013 3.742 50 50 KHGA COC(=O)c1sc2cc(NC(=S)NNC(=O)[C@H](C)Oc3ccc4c(c3)OCO4)ccc2c1Cl 2858351 PFULRCILEJPRCH-JTQLQIEISA-N 507.977 3.855 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc(OC)c1OC 4282137 HFPRCTKPDJZZBX-AMVVHIIESA-N 584.423 3.883 50 50 KHGA CSc1sc(I)cc1/C=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 100075172 GXQAARSVOHFCHC-BPDXMKQKSA-N 603.467 3.933 50 50 KHGA COc1ccc(OCC(=O)N/N=C2/C(=O)Nc3c(Br)cc(Br)cc32)c(Br)c1 704248 QNAAMYGBDUTSOC-UHFFFAOYSA-N 562.012 3.834 50 50 KHGA COc1ccc(C(=O)NN=C2c3nn(Cc4ccccc4)nc3C(=NNC(=O)c3ccc(OC)cc3)c3nn(Cc4ccccc4)nc32)cc1 150427971 HUYOWHMMYMQPQL-UHFFFAOYSA-N 666.702 3.662 50 50 KHGA CC(C)(C)OC(=O)CCOCCOCCOCCOCCSSCCOCCOCCOCCOCCC(=O)OC(C)(C)C 258834290 OTPGDDIIBWRDTA-UHFFFAOYSA-N 674.916 3.964 50 50 KHGA Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nnc2-c2ccccc2)cc1 2340806 VACWRVXEPDFGLI-JFLMPSFJSA-N 501.568 3.949 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc23)cc1 2543825 AIBAVZFBLABHJD-KBVAKVRCSA-N 511.534 3.956 50 50 KHGA CCOC(=O)c1ccc(N2[C@H](c3ccc(F)cc3)[C@H]3C(=O)OC(=O)[C@H]3C23C(=O)c2ccccc2C3=O)cc1 229826498 MAQURTMPTRMTCQ-RJGXRXQPSA-N 513.477 3.698 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccc(C)cc1 2597728 PIPATJZIRZYAJM-JFLMPSFJSA-N 515.551 3.830 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(OC)c3)cc2OC)cc1 4327286 SNJFWRNOTZSXOB-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1OC 4355144 ZBBCZVOZVQCQOZ-IPPBACCNSA-N 511.962 3.825 50 50 KHGA CCc1cc(O)nc(NNC(=O)c2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2C)n1 1875350949 GFPJDVHLYILCFH-UHFFFAOYSA-N 517.611 3.878 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 4287115 NROUDUBQSXBQCN-OCSSWDANSA-N 519.554 3.592 50 50 KHGA O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4209842 KULWLTBLSGLECM-FDAWAROLSA-N 601.461 3.863 50 50 KHGA CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253487172 GGBWFLFPAPYDCR-OZUFDLSYSA-N 644.762 3.861 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2OCC)cc1 4354677 NANYJJGNJLBSLP-OCSSWDANSA-N 503.555 3.892 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc(OC)c1OC 4326989 YPCOFIIUHHLYHO-AMVVHIIESA-N 584.423 3.883 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccc(OC)cc1 4347463 FLEFZPLHCQYXQF-WKULSOCRSA-N 554.397 3.956 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1 4282952 PAXVEPMPBPHGSS-RDRPBHBLSA-N 553.637 3.830 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1 4283489 YXCMNLOQABOPNY-RHCGICDKSA-N 515.566 3.983 50 50 KHGA COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2[nH]nc(C)c21 1076877 KVSWWIIWLDEQSB-GDLZYMKVSA-N 523.549 3.860 50 50 KHGA CC/C=C/C1=C(C[C@H](CC)CC2=C(C[C@@H](CC)CC3=C(CCC(=O)OC)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O 2332919355 UUVPCNWWCVSJKH-AFYXXPPBSA-N 570.591 3.659 50 50 KHGA COc1cc(/C=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1C 102277741 HGNWASYTVHCJNG-AMVVHIIESA-N 624.500 3.641 50 50 KHGA CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 150361034 GGBWFLFPAPYDCR-CEZJZQOUSA-N 644.762 3.861 50 50 KHGA biogenic Cc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)c1 4282769 YINXJWQNCUZOMW-AFUMVMLFSA-N 527.318 3.908 50 50 KHGA COc1c(I)cc(I)cc1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1 59826572 XCVKVEJQLMAAIW-LSCVHKIXSA-N 551.078 3.577 50 50 KHGA O=C(CCCCC(=O)N/N=C/c1cc(Br)ccc1O)N/N=C/c1cc(Br)ccc1O 2193759 FJPHPVKWFBATSY-ASIDMNOUSA-N 540.212 3.784 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC)sc2c1CC[C@@H](C)C2 4261134 PHGJIZMZMGFWMQ-IVWKQIGUSA-N 522.421 3.910 50 50 KHGA COc1ccc(-c2n[nH]c3c2[C@@H](c2cc(Cl)c(OC(=O)N4CCOCC4)c(OC)c2)C(C#N)=C(N)O3)cc1 718481 FQQCGMLULAANQD-FQEVSTJZSA-N 537.960 3.796 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(OC)c3)cc2OCC)cc1 4295926 NLNOWTUPPLUCSW-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)COc1ccc2c(c1)OCO2 20168661 BGNCFUOVCJZNKM-UHFFFAOYSA-N 513.597 3.641 50 50 KHGA C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 229609052 CXXBGCIMYQWORX-QAGYQCEKSA-N 655.745 3.708 50 50 KHGA biogenic COc1cc(C2=Nc3ccc(Br)cc3[C@H](c3ccccc3)N2CC(=O)NN)cc(OC)c1OC 1189383 RUUPBXHLLBJTMZ-QHCPKHFHSA-N 525.403 3.948 50 50 KHGA COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)ccc1OCc1c(F)cccc1Cl 102279176 QBUDJIVTYBQAMO-WTSWVKJSSA-N 598.039 3.751 50 50 KHGA COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C(C)=O)cc4)ccc32)cc1OC 1857799647 QICGHRCBRHYYAT-RUZDIDTESA-N 506.536 3.892 50 50 KHGA COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)F)c(OC)c1 2794062 HTFOFUYZYPMACL-ROUUACIJSA-N 502.547 3.895 50 50 KHGA COc1ccc(N2C(N)=C(C#N)[C@@H](c3cc4c(cc3Br)OCO4)C3=C2CCS3(=O)=O)cc1 12420849 PUOCGWZHFIFESL-HXUWFJFHSA-N 516.373 3.514 50 50 KHGA O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)[C@H]1COc2cc3ccccc3cc2O1 100564481 DWHFTSSNCYOEDG-QGZVFWFLSA-N 531.160 3.977 50 50 KHGA COc1cccc(C(=O)NNC(=O)c2ccc(Oc3ccc(C(=O)NNC(=O)c4cccc(OC)c4)cc3)cc2)c1 59602939 WCMLIWIDMFQUDV-UHFFFAOYSA-N 554.559 3.646 50 50 KHGA Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1cc(I)ccc1O 3136520 YCDLTCPBXDMHEN-DNTJNYDQSA-N 503.134 3.905 50 50 KHGA COC(=O)C(=C(\C(=O)OC)c1ccccc1)/C(C(=O)OC)=C(/C(=O)OC)P(c1ccccc1)c1ccccc1 104113852 PIZZNCNSBRXZDQ-HXEHWPEMSA-N 546.512 3.519 50 50 KHGA O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1 2532016 HKTZJGIIYOZRLU-JSTDAOHCSA-N 506.356 3.948 50 50 KHGA Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)cc1 4347135 RZLCRABPQILYMG-MZJWZYIUSA-N 541.345 3.699 50 50 KHGA O=C(N[C@H](C(=O)NN=Cc1ccc(Br)cc1)c1nnc(O)c2ccccc12)c1ccccc1 252678550 FFSPIKVWLGQHMM-NRFANRHFSA-N 504.344 3.719 50 50 KHGA O=C(N/N=C/c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4209715 SXLBSYGAQUMEQI-STBIYBPSSA-N 565.424 3.589 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3ccncc3)n2-c2ccccc2)cc(OC)c1OC 8564971 JELXISBUIFNTEY-OGLMXYFKSA-N 518.599 3.988 50 50 KHGA COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(OC)c(OC)c2OC)c1 15018424 AYDHQLJOOHOSAT-UMAMJFONSA-N 519.554 3.651 50 50 KHGA CC(C)C(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@H]3O)c2[nH]1 195853380 RYRMXMSXLHPLAT-GUQHISFFSA-N 595.846 3.929 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)sc2c1CC[C@H](C)C2 2520152 DMYLWGXOXZXNDW-SQXLOGQISA-N 515.975 3.898 50 50 KHGA COc1cc(OC)c(P(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1 100007634 JQKHNBQZGUKYPX-UHFFFAOYSA-N 532.526 3.522 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OC)c3O)n2-c2ccccc2)cc1OC 1475081 GNNMEAYGPWXLBX-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA Cc1ccc(C(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@H]23)cc1Cl 334161304 YTYFDHADVVIEMO-XFJGJFDASA-N 521.010 3.655 50 50 KHGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1 4335757 FSKIXPNVGSLXPT-ZCTHSVRISA-N 571.611 3.862 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2OC)cc1 4347065 RNEMIBMRBOBOMM-OKCVXOCRSA-N 507.518 3.722 50 50 KHGA CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 169682416 XYEJYCGNJALPOJ-BKXWLNCVSA-N 564.701 3.539 50 50 KHGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1 2531614 AUVVRCCNNHMJRY-VULFUBBASA-N 544.427 3.714 50 50 KHGA COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 1429252 AIWJZVHNRPWGEA-UHFFFAOYSA-N 516.378 3.814 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C3\C(=O)Nc4ccccc43)n2-c2ccccc2)cc(OC)c1OC 1902220 LLNCZEOXWODZQI-UHFFFAOYSA-N 544.593 3.525 50 50 KHGA C/C(=N\NC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OCc2ccccc2F)cc1 25784096 BLXAZLBIDKQSJC-MUFRIFMGSA-N 512.505 3.772 50 50 KHGA COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3I)cc2)c1 4327326 FENIRWIXXXLQBP-AFUMVMLFSA-N 543.317 3.608 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC)sc2c1CC[C@H](C)C2 2520318 PHGJIZMZMGFWMQ-ZFILKEQLSA-N 522.421 3.910 50 50 KHGA COc1ccc(N(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1Cl 2906969 LTHLOWITODMSAX-ZVHZXABRSA-N 502.936 3.602 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(Cl)cc1Cl 2542040 PXOQBTROVWTJMY-NSKAYECMSA-N 531.360 3.589 50 50 KHGA O=C(N/N=C\c1cc(/C=N/NC(=O)c2ccccc2)cc(/C=N/NC(=O)c2ccccc2)c1)c1ccccc1 102311025 OHVWRNKTFRTYCX-IIQXZEBRSA-N 516.561 3.978 50 50 KHGA COc1c(I)cc(I)cc1/C=N/NC(=O)COc1cccc(C)c1 100427622 UEEGXWOMOWRVSQ-AWQFTUOYSA-N 550.134 3.742 50 50 KHGA CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@@H]4C(N5C(=O)c6ccccc6C5=O)=NC=N[C@H]43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 197366458 RSALMWXDDHSQLZ-IPECEROSSA-N 641.874 3.804 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OCC)c2)cc1 4354535 ACYYHCZQYOAEAG-FDAWAROLSA-N 533.581 3.982 50 50 KHGA O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1Br 1180386 RZZIWIKTQQAARF-DHDCSXOGSA-N 510.822 3.765 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1 2544101 ZYXTWYDSEBMCMO-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1 102316683 SQSXMMSMLCAVNI-UVHMKAGCSA-N 545.308 3.530 50 50 KHGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1 13320775 OGOCYNAENMWLAV-BMAFUFKNSA-N 505.015 3.994 50 50 KHGA COc1ccc(N2C(N)=C(C#N)[C@H](c3cc4c(cc3Br)OCO4)C3=C2CCS3(=O)=O)cc1 12420851 PUOCGWZHFIFESL-FQEVSTJZSA-N 516.373 3.514 50 50 KHGA COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4Cl)c32)cc1OC(=O)N1CCOCC1 1153901 GNJAOUPKIVPSHL-FQEVSTJZSA-N 507.934 3.788 50 50 KHGA CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@@H]4CCCO4)cc3N2)cc1 20613865 FBCJSHUJYCXSBM-LNLFQRSKSA-N 510.586 3.955 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 195779518 FWJZZIBEJBCKGH-XODNFHPESA-N 645.505 3.579 50 50 KHGA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)CCSSc1ccccn1 59228074 QLPHBNRMJLFRGO-YDHSSHFGSA-N 539.793 3.731 50 50 KHGA in-vitro COc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1OC 4330690 SHKNKKQGFBLHQN-KBVAKVRCSA-N 511.534 3.956 50 50 KHGA COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2Br)=C(C#N)[C@@H]1c1ccc(OC)cc1 639138 WESKEMDOEVQWRR-LEWJYISDSA-N 544.427 3.876 50 50 KHGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OC)c2)cc1 4360066 YVSHTSHSKSKLPI-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1 2543872 SJLUNUZFNRGIMT-LGJNPRDNSA-N 514.307 3.905 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2cccc(OC)c2)cc1 2544266 ONAWRIVTLLHSCO-VULFUBBASA-N 526.343 3.774 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 4355136 CYSHIRQPLHNJRJ-IPPBACCNSA-N 570.396 3.574 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(OC)cc3)cc2OC)cc1 4360060 BJRJOYGWPZSJML-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA C/C(=N\NC(=O)c1cccc(COc2ccc(I)cc2)c1)c1ccc(-n2cnnn2)cc1 102269319 OUBCUYOMGQTFAF-WGOQTCKBSA-N 538.349 4.000 50 50 KHGA CC(C)[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 245227961 TYHGOJYTSKRYQG-KCEBMORISA-N 575.681 3.868 50 50 KHGA COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)F)c(OC)c1 2794061 HTFOFUYZYPMACL-QZTJIDSGSA-N 502.547 3.895 50 50 KHGA CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=C(\C#N)c2nn(CCO)c(N)c2C#N)CC1 13590363 JHVKTLCKUJBBQF-FYJGNVAPSA-N 518.622 3.774 50 50 KHGA CCCOc1ccc(C=NNC(=O)[C@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)cc1OC 252677957 BOMQFVIRLWGQQZ-RUZDIDTESA-N 513.554 3.754 50 50 KHGA O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccc(Oc2ccccc2)c1 101504562 SVYNOFNQAREOSQ-OVVQPSECSA-N 557.470 3.698 50 50 KHGA CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 100564108 UFDGUXLOOVUMJZ-OVVQPSECSA-N 541.651 3.561 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OCC)cc1 102285321 OPPNNDQKAUFONC-VTNSRFBWSA-N 579.606 3.609 50 50 KHGA O=C(NNC(=O)c1cccs1)c1ccc(Oc2ccc(C(=O)NNC(=O)c3cccs3)cc2)cc1 2850363 DFIPBCLHBFTMJT-UHFFFAOYSA-N 506.565 3.752 50 50 KHGA COc1cc(-c2n[nH]c3c2[C@H](c2cc4c(cc2Br)OCO4)C(C#N)=C(N)O3)cc(OC)c1OC 2191823 QRDMWNPWCFYYDB-GOSISDBHSA-N 527.331 3.812 50 50 KHGA CS(=O)(=O)SCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 65742657 POOIBGNQWPPXKY-UHFFFAOYSA-N 513.549 3.687 50 50 KHGA in-vitro CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@H]4C(N5C(=O)c6ccccc6C5=O)=NC=N[C@@H]43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 197366420 RSALMWXDDHSQLZ-AIIBPSNUSA-N 641.874 3.804 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 4259275 FETHIJGMSGSSES-KCSSXMTESA-N 563.607 3.991 50 50 KHGA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-] 8763464 CIVDVMCWVVMWEC-GHRIWEEISA-N 504.615 3.879 50 50 KHGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1 4209832 HKIZTGBIMUDLMI-DHRITJCHSA-N 506.367 3.641 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1 4260089 ZRGRMWXHMJMOOP-DPNNOFEESA-N 593.633 3.999 50 50 KHGA COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)Cc4cccc([N+](=O)[O-])c4)ccc32)cc1OC 1857800805 SLBJLEYUTIMFIE-XMMPIXPASA-N 523.523 3.739 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2OC)cc1 2532025 VETCEDQMRLZMRB-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2)cc1OC 2544161 HJPOYELRDMJOHX-VULFUBBASA-N 526.343 3.774 50 50 KHGA CCOC(=O)/C=C1/[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O 196090236 PJTXZLFVYYNZQO-RVFYGGNKSA-N 554.789 3.880 50 50 KHGA N#C[C@H](/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 104161841 DRGJABDSOGMOLM-SGPAOCDASA-N 601.517 3.962 50 50 KHGA Cc1ccc(NC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 245240599 QLLATJSJRGLHJW-NYLIRDPKSA-N 512.242 3.736 50 50 KHGA C[Si]1(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 170166910 BLZDTVROPKIJLZ-VTODVPCMSA-N 697.088 3.576 50 50 KHGA CCO[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)O[Si](OCC)(OCC)OCC 195764728 XGNHNODGNBXORF-UHFFFAOYSA-N 745.158 3.669 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1 2532134 RUTMOVNPLQYNMF-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccccc2)cc1 4283013 FKGSZVLSPIDKEU-NGAHGMLCSA-N 556.438 3.805 50 50 KHGA CC1=CC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(N)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 1076306 NAMPQIKNFBYVCM-UHFFFAOYSA-N 504.416 3.806 50 50 KHGA O=C(NNC(=O)c1ccc(O)cc1)Nc1ccc(Cc2ccc(NC(=O)NNC(=O)c3ccc(O)cc3)cc2)cc1 100816490 XJKYHJBQXYSEJF-UHFFFAOYSA-N 554.563 3.622 50 50 KHGA Cc1ccc(NC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 245240597 QLLATJSJRGLHJW-DJKVBGFSSA-N 512.242 3.736 50 50 KHGA CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O 253487200 GPARBZTZAHGRDH-VOZBXIOISA-N 610.745 3.664 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc(OC)c1OC 4261177 WNTDJVFODAFTQB-VTNSRFBWSA-N 541.560 3.965 50 50 KHGA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccccc4)c3N2)cc1 2794324 AKUQKWZWXDXSIT-MOPGFXCFSA-N 504.538 3.861 50 50 KHGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@H]1c1ccc(OC)cc1 9110780 YIAUGJRCHJIRBQ-UXHICEINSA-N 519.501 3.824 50 50 KHGA CC(C)(C)[Si](OC1CCN(CCCOc2ccc(B(O)O)cc2Cl)CC1)(c1ccccc1)c1ccccc1 230556909 GYMRYUJURIGGDV-UHFFFAOYSA-N 551.996 3.830 50 50 KHGA Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 4259626 KCAFTUBRJXNBKI-VULFUBBASA-N 544.427 3.714 50 50 KHGA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/C=C/c1ccccc1 2187550 XSYDMRTUTYJYLS-TYMFOYGHSA-N 501.630 3.736 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2-c2ccccc2)cc1OC 2331180 ZZBJJMJWEXNMJI-JFLMPSFJSA-N 517.567 3.892 50 50 KHGA O=C(COc1ccccc1C(=O)NNC(=O)N[C@H]1CCN(c2ccccn2)C1)Nc1ccc(SC(F)F)cc1 2325874227 FBDWUMKCPAMKNQ-SFHVURJKSA-N 556.595 3.637 50 50 KHGA O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccccc1 4330466 HABOORYSMLGNEN-ZVHZXABRSA-N 513.291 3.599 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n2-c2ccccc2)cc1OC 100302761 IQUJWZJNDSPKTB-RWPZCVJISA-N 547.593 3.657 50 50 KHGA COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1Br 2852700 LSZBWTDVPXEVOW-UHFFFAOYSA-N 527.400 3.659 50 50 KHGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 43761045 CZFBZFNCFYABOF-AFUMVMLFSA-N 503.964 3.931 50 50 KHGA COc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1 2544465 MQOOKEOCPZSCBV-MZJWZYIUSA-N 556.369 3.783 50 50 KHGA N#CC1=C(N)n2c(s/c(=C\c3ccc(Br)s3)c2=O)=C(C#N)[C@H]1c1ccc(Br)s1 3169394 SMAUXPCWRLZWJZ-LGVHXXEASA-N 552.298 3.509 50 50 KHGA CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@@H]4CCCO4)cc3N2)cc1 20613867 FBCJSHUJYCXSBM-JENIJYKNSA-N 510.586 3.955 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2OCC)cc1 4287503 OJRMULGEBRJXTK-MTDXEUNCSA-N 539.610 3.522 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC)sc2c1CCCC2 25584246 FTRYRDFHWHGDGE-FOKLQQMPSA-N 508.394 3.664 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)cc1OC 2542945 PMCVJVNJUOXUOL-VFLNYLIXSA-N 558.360 3.705 50 50 KHGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1 4331019 KZLHPWQZEDZUAE-OCSSWDANSA-N 519.554 3.592 50 50 KHGA O=C(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2854940 OFTSBWJOWRVTBB-UHFFFAOYSA-N 599.654 3.853 50 50 KHGA Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)c1-c1cccc([N+](=O)[O-])c1 150411100 HGTCIWCKAITYQG-XODNFHPESA-N 618.364 3.553 50 50 KHGA CC/C=C/C1=C(C[C@@H](CC)CC2=C(C[C@@H](CC)CC3=C(CCC(=O)OC)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O 2332919357 UUVPCNWWCVSJKH-LJFOUZCWSA-N 570.591 3.659 50 50 KHGA COc1ccc(/C=N/NC(=O)CSc2nnc(C)s2)cc1Cn1nc(C)c(Br)c1C 20294355 YGAHUDIFFQJFDL-ODCIPOBUSA-N 509.455 3.722 50 50 KHGA CC(C)(C)[Si](OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C=CO[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1 169794838 AFFPFDIIVCVTRH-ZRQPNBIFSA-N 785.095 3.606 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(Br)c1 2544499 PXJNGAHSTJPQHU-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4Cl)c32)ccc1OCC(N)=O 1119451 WDKUYTYUBVPTGZ-LJQANCHMSA-N 500.342 3.864 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OC)c3O)n2-c2ccc(OC)cc2)cc1 1474612 VATNZIVSSOUUIU-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA O=C(COc1cccc(Br)c1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 1234289 SIVXUQYLAKUXHM-UHFFFAOYSA-N 531.986 3.826 50 50 KHGA O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4283056 IZLYBQPWJYXDHP-ZMOGYAJESA-N 510.304 3.698 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(O)cc2O)cc1OC 2542896 QSRFEZPASFNFEF-BRJLIKDPSA-N 515.316 3.861 50 50 KHGA COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1 1261569 ZBBZNSFPPZICEU-LQKURTRISA-N 531.594 3.981 50 50 KHGA NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 97950554 NRMMLGZCGJJBSE-URLMMPGGSA-N 552.631 3.951 50 50 KHGA COc1ccc(CCn2c(C)cc3c(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)cc1OC 1798680 UUNQXVCDWFIHAE-RUZDIDTESA-N 533.581 3.661 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1 2543773 WRAKWZQJUYQYHY-RWPZCVJISA-N 524.371 3.947 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1OC 2553583 CCDOHTVAUHBPJI-JFLMPSFJSA-N 531.550 3.530 50 50 KHGA Cc1ccc(C(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@@H]23)cc1Cl 334161303 YTYFDHADVVIEMO-UNNUSUAFSA-N 521.010 3.655 50 50 KHGA COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)=C(C#N)[C@H]1c1ccccc1F 2918213 ICHRJZTWOMCHLX-NHCUHLMSSA-N 533.965 3.606 50 50 KHGA COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 1429254 YWFPGULYUBGPTG-UHFFFAOYSA-N 528.414 3.684 50 50 KHGA COc1ccc(Br)cc1/C=N/NC(=O)CCCC(=O)N/N=C/c1cc(Br)ccc1OC 4527667 ASFDJTYKYWMHMD-DWGHPKEWSA-N 554.239 4.000 50 50 KHGA COc1cc(C2=Nc3ccc(Br)cc3[C@@H](c3ccccc3)N2CC(=O)NN)cc(OC)c1OC 1189381 RUUPBXHLLBJTMZ-HSZRJFAPSA-N 525.403 3.948 50 50 KHGA COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)c(OC)c1 4355338 NKDDNVBYAJDDNS-VULFUBBASA-N 526.343 3.774 50 50 KHGA CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(Br)c2)nnc1-c1ccc(OC)cc1 2318567 GNJZWZWPUKVAAN-FSJBWODESA-N 504.410 3.987 50 50 KHGA C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(OCc3c(F)cccc3Cl)cc2)nnn1-c1nonc1N 102279085 AFFFHVVVNLBCBC-UNWAQKBUSA-N 568.013 3.742 50 50 KHGA C/C(=N\NC(N)=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=C/C(=N\NC(N)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347171 WUJNUKDZQWWMKO-XVHHOYEUSA-N 500.644 3.518 50 50 KHGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccc(OC)cc1 4330913 GDBHLGZSXDPASN-LQKURTRISA-N 545.577 3.920 50 50 KHGA O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(-c2ccccc2)cc1 6133698 VPNHHULSRMUMLT-OVVQPSECSA-N 541.471 3.573 50 50 KHGA CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 84652590 YCFROFMCBMCGDC-PNJOURQRSA-N 507.067 3.554 50 50 KHGA N#Cc1c(NC(=O)C(=O)N/N=C/c2cc(Br)cc(Br)c2O)sc2c1CCCC2 4209916 VAFVIPYIBLTVKT-GZIVZEMBSA-N 526.210 3.818 50 50 KHGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1 2543002 KCVOVNRNJILKPK-WXNIQMSDSA-N 553.356 3.790 50 50 KHGA CCn1c(Cn2nc(C(F)F)cc2C(F)F)nnc1SCC(=O)N/N=C/c1cnc2ccccc2n1 2758648 LSXDOCGOECJPHU-OXUBWTJQSA-N 521.504 3.604 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2OC)cc1 102285488 CVAAEQNDTIOJRW-KBVAKVRCSA-N 549.580 3.601 50 50 KHGA COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1OC 4259705 DPIKCFRRNSGLAX-VULFUBBASA-N 525.359 3.807 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc(OC)c1OC 4283226 KSGULXBCNPPGKP-AMVVHIIESA-N 584.423 3.883 50 50 KHGA COc1cc(P(c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 140351983 JGOYDLMIOGWWLT-UHFFFAOYSA-N 532.526 3.522 50 50 KHGA Nc1nonc1-n1nnc(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccccc2)c1CN1CCCc2ccccc21 150541874 DGRVXBPVNCCRPJ-ZMGVVAQMSA-N 642.474 3.931 50 50 KHGA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccccc4)c3N2)cc1 2794325 AKUQKWZWXDXSIT-OALUTQOASA-N 504.538 3.861 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccccc2C)cc1OC 2542853 FHVAIPVNCKIPMX-IPPBACCNSA-N 554.397 3.874 50 50 KHGA O=C(N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4282183 IJIXVZSLECPVEL-UZWMFBFFSA-N 550.571 3.620 50 50 KHGA C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N 39948766 GPNCZOYULPTXIL-FFCNRAIOSA-N 537.669 3.671 50 50 KHGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 2506398 YLLXZEYNHYTYCV-LGJNPRDNSA-N 536.393 3.650 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1 4259314 VZDYGAIOQDSKAP-OVVQPSECSA-N 509.584 3.513 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)/C=C/c1ccccc1 2542923 GIBJUZMTWNKDNN-UBLQIBGBSA-N 536.382 3.957 50 50 KHGA COc1ccc(OC)c(N(CC(=O)N/N=C/c2cc(Br)ccc2OC)S(=O)(=O)c2ccccc2)c1 2901817 NHQOVSAGNIGKFV-CVKSISIWSA-N 562.442 3.821 50 50 KHGA COc1cc(/C=N/NC(=O)c2ccncc2)cc(I)c1OCc1ccccc1C#N 1197960 VSHSYVNWRKNFSY-LGJNPRDNSA-N 512.307 3.909 50 50 KHGA O=C(COc1ccccc1C(=O)NNC(=O)N[C@@H]1CCN(c2ccccn2)C1)Nc1ccc(SC(F)F)cc1 2325874226 FBDWUMKCPAMKNQ-GOSISDBHSA-N 556.595 3.637 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)cc1 2542880 GBBHPAVMWZPOCX-XODNFHPESA-N 528.334 3.696 50 50 KHGA CC[C@@H](C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1 2867196 FCXMWXANYBTGNE-CYBMUJFWSA-N 541.411 3.528 50 50 KHGA COc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1 2899284 ZZLWHDGJJXIKTO-CVKSISIWSA-N 511.625 3.535 50 50 KHGA CC(C)C(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@H]3O)c2[nH]1 197270897 RYRMXMSXLHPLAT-FXWJEBAPSA-N 595.846 3.929 50 50 KHGA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 245311304 MVSBDYJUWOLFDK-YVJPPSSESA-N 562.258 3.504 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1OC 2531542 SUIBXZUFLJCAAI-UVHMKAGCSA-N 544.333 3.913 50 50 KHGA O=C(O)COc1ccc(Br)cc1/C=N/NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1 33353332 XNMCDQCLWQPMGL-OEGPYMBJSA-N 522.355 3.834 50 50 KHGA Cc1cccc(OCC(=O)N/N=C2\C(=O)N(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccc(Br)cc32)c1C 263586755 XPYJBEQKUZKMPY-SWQCSFDESA-N 604.505 3.550 50 50 KHGA biogenic COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(Br)o2)cc1Cn1cnc([N+](=O)[O-])n1 101130236 ZAORIYKWPKOGPC-KBKYJPHKSA-N 568.344 3.615 50 50 KHGA C#CCOc1c(Br)cc(C=NNC(=O)N/N=C/c2cc(Br)c(OCC#C)c(OC)c2)cc1OC 250286116 SRDGKBQTDVSYAW-XCFJXVFOSA-N 592.244 3.920 50 50 KHGA CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1 4231393 KJQAXFRZJLBRTG-CVKSISIWSA-N 508.376 3.856 50 50 KHGA Cc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 245312340 UNZNHCGUCOABRD-UQVXDPRJSA-N 569.290 3.914 50 50 KHGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 2531222 CXDCYKFNJQJDRQ-VULFUBBASA-N 501.992 3.665 50 50 KHGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1 13320794 VTPIVXJKZNOAHB-WCNLIYRBSA-N 505.015 3.994 50 50 KHGA C/C(=N\NC(=O)c1cccnc1)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(/C(C)=N/NC(=O)c3cccnc3)cc2)cc1 17413875 LZNDWEDTUUSYAC-DDWKKYHQSA-N 594.628 3.941 50 50 KHGA O=C(Cc1ccc(Cl)cc1)N/N=C/c1cc(I)cc(I)c1O 105503425 XOEGCFNFURRKLW-UFWORHAWSA-N 540.526 3.948 50 50 KHGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(I)cc(I)c1O 150408792 LWBISAHWYSARQC-BHGWPJFGSA-N 638.675 3.523 50 50 KHGA CC(=O)c1cccc(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 16346805 ZLUOSRMOEBOXAT-UHFFFAOYSA-N 530.716 3.850 50 50 KHGA CC(C)(C)[Si](OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)C=CO[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1 169794837 AFFPFDIIVCVTRH-DKVMLFBGSA-N 785.095 3.606 50 50 KHGA CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@H]4CCCO4)cc3N2)cc1 2793116 FBCJSHUJYCXSBM-AOIWGVFYSA-N 510.586 3.955 50 50 KHGA CC(C)(C)OC(=O)CCOCCOCCOCCSSCCOCCOCCOCCC(=O)OC(C)(C)C 258329712 BFTWUOHTEOKCIT-UHFFFAOYSA-N 586.810 3.931 50 50 KHGA CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C(\C)c1ccc(OCc2cccc3ccccc23)c(OC)c1 102277432 WMXRRASHQANDJC-BIZUNTBRSA-N 583.653 3.969 50 50 KHGA COc1cc(OCc2cccc(Cl)c2)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N 150637583 GLAZQDZWBGYDNO-XKJRVUDJSA-N 630.891 3.596 50 50 KHGA CCOC(=O)c1ccc(N2[C@H](c3ccc(C)cc3)[C@H]3C(=O)OC(=O)[C@H]3C23C(=O)c2ccccc2C3=O)cc1 230041207 UUKHULIOTLIELB-KMDXXIMOSA-N 509.514 3.867 50 50 KHGA COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1O 1188086 ZGIYGNMSCIBXNJ-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)F)c(OC)c1 2794063 HTFOFUYZYPMACL-ZWKOTPCHSA-N 502.547 3.895 50 50 KHGA O=C(CC(c1ccccc1)c1ccccc1)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2855052 DEWYGYOCZAKAPP-UHFFFAOYSA-N 532.651 3.817 50 50 KHGA N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@H]1c1cccc(I)c1)S(=O)(=O)CC2 1429902 JVVWGJWFUKKOEI-SFHVURJKSA-N 507.328 3.758 50 50 KHGA COc1cc(-c2n[nH]c3c2[C@@H](c2cc4c(cc2Br)OCO4)C(C#N)=C(N)O3)cc(OC)c1OC 2191824 QRDMWNPWCFYYDB-SFHVURJKSA-N 527.331 3.812 50 50 KHGA COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2c(Br)cc(C)cc2Br)c1O 100649711 GULNLSBVBLAIBS-QPSGOUHRSA-N 516.146 3.705 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2OC)cc1 4261313 TZZHANATZLPSQG-QNKGDIEWSA-N 602.644 3.655 50 50 KHGA CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl 4172330 DJHCCTTVDRAMEH-DUUJBDRPSA-N 521.050 3.943 50 50 KHGA biogenic,world O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4259653 PCRRVJSJWULTGW-ZMOGYAJESA-N 510.304 3.698 50 50 KHGA COc1cc(/C(C)=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(Cl)cc1Cl 102277325 XEWMPWAGEOGQEZ-KBKYJPHKSA-N 531.360 3.589 50 50 KHGA O=C(N/N=C/c1ccccc1OCc1cccc(Br)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210922 RKPKCSCUUIAXQY-STBIYBPSSA-N 565.424 3.589 50 50 KHGA COc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1CSc1ccccn1 4229885 XJYVBWXYSWKKCW-VULFUBBASA-N 504.597 3.990 50 50 KHGA Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc3c(c2)OCO3)c2cccc3cccnc23)cc1 32609500 DHTVEDNTAIGMAG-MBTHVWNTSA-N 502.552 3.618 50 50 KHGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 43761069 NLOAKZMORSTYBN-AFUMVMLFSA-N 503.964 3.931 50 50 KHGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 2530297 GTOAJAYIUKISBC-UVHMKAGCSA-N 550.420 3.958 50 50 KHGA COc1cc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc(OC)c1OC 4258608 VRLHJPQYIQVZTA-VTNSRFBWSA-N 541.560 3.965 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1 4293080 FVGSFKSSGVTABG-FJEPWZHXSA-N 539.972 3.855 50 50 KHGA ICC(CI)(CI)CI 95678988 HPMGSGCDKVCZHC-UHFFFAOYSA-N 575.735 3.713 50 50 KHGA in-vitro C/C(=N\NC(=O)c1ccc(COc2ccc(I)cc2)cc1)c1ccc(-n2cnnn2)cc1 102269314 URXWMLUSDXCTMH-WGOQTCKBSA-N 538.349 4.000 50 50 KHGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 4259480 VFFROQDNSRJFGK-DHRITJCHSA-N 550.818 3.750 50 50 KHGA CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1 4260036 MHAZSQXDQZDDOG-UXHLAJHPSA-N 503.555 3.973 50 50 KHGA O=C(N[C@H](C(=O)NN=Cc1cccc(Br)c1)c1nnc(O)c2ccccc12)c1ccccc1 252680017 URFDMCCXPYXRIE-NRFANRHFSA-N 504.344 3.719 50 50 KHGA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)c1c(Br)c(C)nn1C 2856910 IOZCACOUOPPUSM-UHFFFAOYSA-N 522.450 3.561 50 50 KHGA C=CCOc1ccc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC 4527619 ICAVDZYYBGEQKB-CZYCKNNWSA-N 522.602 3.994 50 50 KHGA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 102281482 GEOUEUVOTRDNKW-ATZGPIRCSA-N 571.586 3.974 50 50 KHGA O=C(CCl)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3130836 HGMVYHMSTBCBHI-SECBINFHSA-N 501.004 3.629 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1OC 4335765 CFXPULICDBZYST-RVWJGDDESA-N 513.344 3.869 50 50 KHGA Cc1c(-c2ccc(/C=N/NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)o2)ccc([N+](=O)[O-])c1C 12372152 KSRGOCIUAPBOQP-KBKYJPHKSA-N 500.475 3.604 50 50 KHGA COc1cc(OCc2c(F)cccc2Cl)cc(OC)c1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C 102278659 DBGGJMCVYDMFRH-YAXFLCCCSA-N 628.065 3.760 50 50 KHGA Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 4282191 RFAAYPNGVIGOFX-OCSSWDANSA-N 593.434 3.538 50 50 KHGA NNC(=O)C(=O)N/N=C(CC(=O)c1ccc(Cl)cc1)/C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=N/NC(=O)c1c(O)ccc2ccccc12 150599490 WTAXJVUBAUWPJA-KWFCOGMXSA-N 701.096 3.737 50 50 KHGA O=C(CCl)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3130835 HGMVYHMSTBCBHI-VIFPVBQESA-N 501.004 3.629 50 50 KHGA COc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1 4260933 SUFPKXUJFLLLSM-VULFUBBASA-N 525.359 3.807 50 50 KHGA CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O 253487198 GPARBZTZAHGRDH-SXVGWAGHSA-N 610.745 3.664 50 50 KHGA Cc1ccc(OCC(=O)N/N=C/c2cc(I)cc(I)c2O)c(C)c1 102296022 CPCPIMKMFYKWTE-DNTJNYDQSA-N 550.134 3.747 50 50 KHGA COc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 2883923 UQPSBQVQISWKLR-WYMPLXKRSA-N 581.401 3.622 50 50 KHGA COc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccccc2O)c2cc(C)cc(C)c2)cc1OC 12445705 NSYCBUGOEQKKQU-ZXVVBBHZSA-N 511.600 3.762 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 2553606 WQTHVJOKVUIQLG-CVKSISIWSA-N 501.992 3.746 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(OC)c(O)c(OC)c3)n2-c2ccccc2)cc1 863883 ZYROAPSDSNECQQ-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(OCc2ccccc2)c1 2542630 KAFGYXPLZKZEIW-VULFUBBASA-N 513.335 3.750 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccccc3O)n2-c2ccccc2)cc(OC)c1OC 4929883 HMEAMPHOUKKJEG-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(C)cc2)cc1OC 4360090 RPFFCZBXQLDLGK-IPPBACCNSA-N 554.397 3.874 50 50 KHGA O=C1[C@H]2[C@H](C(=O)N1c1ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc1)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 245311303 MVSBDYJUWOLFDK-YUKBZMPVSA-N 562.258 3.504 50 50 KHGA N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@@H]1c1cccc(I)c1)S(=O)(=O)CC2 1429903 JVVWGJWFUKKOEI-GOSISDBHSA-N 507.328 3.758 50 50 KHGA COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C(C)=O)cc4)ccc32)cc1 1857799890 LHTMWOJHWGALCB-DEOSSOPVSA-N 504.520 3.662 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3cccn3C)n2-c2ccccc2)cc(OC)c1OC 1474792 BWSJNWHVUKMSLF-CVKSISIWSA-N 506.588 3.541 50 50 KHGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)cc1 2520280 LTKPSHIGGOTSIG-VULFUBBASA-N 525.359 3.895 50 50 KHGA COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)ccc1OS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 59586685 YCEHEQHSBRKWLN-LDADJPATSA-N 529.578 3.902 50 50 KHGA CCOC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)n2cc([N+](=O)[O-])c(OC)n2)sc(C)c1-c1ccccc1 59603119 YGEDDNMJTHUOPH-GFCCVEGCSA-N 532.604 3.592 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Cl)c3)cc2OC)cc1 4302494 SWPRAHYGMXLQKP-WKULSOCRSA-N 509.946 3.847 50 50 KHGA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1OC 100566930 XWUGTCPAWHCBOV-UDWIEESQSA-N 549.381 3.710 50 50 KHGA CCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCC)[C@H]1c1cc([N+](=O)[O-])ccc1OC(F)F 25559241 ZAEXNYIYEWHKMR-INIZCTEOSA-N 519.295 3.932 50 50 KHGA COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1 4261030 DNKIXGJFHTZPNI-DHRITJCHSA-N 511.332 3.504 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](O)c2ccccc2)cc1OC 4335764 CFXPULICDBZYST-MNVTYAKESA-N 513.344 3.869 50 50 KHGA O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 390835911 ZJVGOGQIAYMKAS-POPPZWIQSA-N 869.145 3.609 50 50 KHGA CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)c(C(=O)OC)c1C 59603340 CVXJSLQFZNLTTC-UHFFFAOYSA-N 554.094 3.715 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OCC)cc3)cc2)cc1 4329802 GPHUQCZMDLRSRG-UXHLAJHPSA-N 503.555 3.973 50 50 KHGA Cc1ccc(NC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 245240598 QLLATJSJRGLHJW-MVEAFLSBSA-N 512.242 3.736 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n2-c2ccc(OC)cc2)cc1 100857983 JYVPVJOEONRWDQ-RWPZCVJISA-N 547.593 3.657 50 50 KHGA O=C(O)COc1ccccc1/C=N/NC(=O)COc1c(Br)cc(Br)cc1Br 1193073 FQCOGROKWDWJEL-QPSGOUHRSA-N 565.012 3.967 50 50 KHGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4Cl)c32)cc1OC(=O)N1CCOCC1 1153900 GNJAOUPKIVPSHL-HXUWFJFHSA-N 507.934 3.788 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1 2543806 LFQNWPZUMFYMQV-MZJWZYIUSA-N 510.344 3.557 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1 4292679 XGVLKFPPFJDBIH-FJEPWZHXSA-N 584.423 3.964 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)cc1OC 2542947 YISSXXKVBHDMHT-IPPBACCNSA-N 554.397 3.874 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1 2542742 IQJFAVKEELWAPE-JVWAILMASA-N 515.551 3.912 50 50 KHGA CCOc1ccc(Br)cc1/C=N/NC(=O)CC(=O)N/N=C/c1cc(Br)ccc1OCC 2566622 GUPGDHYIQGYTCM-DWGHPKEWSA-N 554.239 4.000 50 50 KHGA CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 4261200 PDAXHDBRXRKZRK-UXHLAJHPSA-N 503.555 3.973 50 50 KHGA CCOC(=O)c1ccc(N2[C@H](c3ccc(C)cc3)[C@@H]3C(=O)OC(=O)[C@H]3C23C(=O)c2ccccc2C3=O)cc1 245328545 UUKHULIOTLIELB-TZRRMPRUSA-N 509.514 3.867 50 50 KHGA CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O 253487197 GPARBZTZAHGRDH-SCAAXETCSA-N 610.745 3.664 50 50 KHGA O=C(N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccncc1 5317267 DLBSCSVCWITMBL-WDVUPWOTSA-N 513.297 3.813 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1OC 2565234 AYVUOTZIVWVLAP-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA C/C(=N\NC(=O)c1cccnc1)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(/C(C)=N/NC(=O)c3cccnc3)cc2)cc1 17413880 LZNDWEDTUUSYAC-NJHSSVGJSA-N 594.628 3.941 50 50 KHGA COc1ccc(CCn2c(C)cc3c(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)cc1OC 1798678 UUNQXVCDWFIHAE-VWLOTQADSA-N 533.581 3.661 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2OC)cc1 102285515 VLUVPEBNVQKKJF-LQKURTRISA-N 545.577 3.920 50 50 KHGA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1)c1ccco1 245380722 IQNAFKGNDPHNLM-HZMAYWFUSA-N 509.150 3.781 50 50 KHGA COc1ccc(Br)cc1/C=N/NC(=O)CCC(=O)N/N=C/c1cc(Br)ccc1OC 2506246 ORUYGMMONGCUJL-ASIDMNOUSA-N 540.212 3.609 50 50 KHGA O=C(CSCC(=O)N/N=C/c1ccc(Br)cc1)N/N=C/c1ccc(Br)cc1 2990476 DMOXJEIABCEDGB-VGENTYGXSA-N 512.227 3.545 50 50 KHGA COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)cc1 100280698 BDQUDRAKKINYFO-MUFRIFMGSA-N 561.620 3.989 50 50 KHGA N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2c(=O)[nH]1 59595809 MPPKGDNAYDUHOJ-RELWKKBWSA-N 564.627 3.861 50 50 KHGA COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl 2541976 WEZMMNUQCQEGMC-MWRNPHMMSA-N 551.778 3.853 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3O)n2-c2ccccc2)cc(OC)c1OC 2339495 PBOVUWIOTUSLMA-MZJWZYIUSA-N 535.582 3.614 50 50 KHGA COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C(=O)O)c1OC 2869754 WTBLYHVIPLHTDF-JFLMPSFJSA-N 517.567 3.892 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1 4259255 ITPKEBMUDISURH-MTDXEUNCSA-N 523.611 3.822 50 50 KHGA C=CCOc1c(Br)cc(/C=N/NC(=O)C(=O)N/N=C/c2cc(Br)c(OCC=C)c(OC)c2)cc1OC 150474924 BJYNJBDJGPUSNK-OCHFTUDZSA-N 624.286 3.959 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)n2-c2ccccc2)cc1 2337593 XSIQQMLTKRUODG-JFLMPSFJSA-N 517.567 3.649 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1OC 2553400 LSNYTNWVFVAAGO-KBVAKVRCSA-N 511.534 3.956 50 50 KHGA CCOC(=O)c1ccc(N2[C@H](c3ccc(C)cc3)[C@@H]3C(=O)OC(=O)[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 227087136 UUKHULIOTLIELB-WXFUMESZSA-N 509.514 3.867 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)cc2)cc1 4354923 ASOKNKSCBXXVAH-WKULSOCRSA-N 554.397 3.956 50 50 KHGA Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 2520731 BANFSKGAQDPWGM-CCVNUDIWSA-N 514.933 3.896 50 50 KHGA C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N 39948767 GPNCZOYULPTXIL-RNWQJLHQSA-N 537.669 3.671 50 50 KHGA C[Si]1(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 170166904 BLZDTVROPKIJLZ-KHPWBRQNSA-N 697.088 3.576 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1 4283331 ZBKJHEXRVXAMSY-JVWAILMASA-N 574.453 3.886 50 50 KHGA COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1 4259609 GEURNLGEFTXMAE-VULFUBBASA-N 523.343 3.577 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccccc1 4210469 LEKPPUPDUBFXAG-CVKSISIWSA-N 501.524 3.522 50 50 KHGA Cc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 245312337 UNZNHCGUCOABRD-BMXPDEKXSA-N 569.290 3.914 50 50 KHGA COc1cccc(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)c1O 2339299 FGTHAVKFFUDEHH-RWPZCVJISA-N 549.609 3.917 50 50 KHGA CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C(\C)c1ccc(OCc2c(F)cccc2Cl)cc1 102277454 UQLRMPRKEJAGSB-WKULSOCRSA-N 556.002 3.600 50 50 KHGA CCOC(=O)c1c(NC(=S)NNC(=O)c2nn(C)cc2I)sc(C)c1-c1ccccc1 2855685 SIWYSNCPXONDOD-UHFFFAOYSA-N 569.450 3.870 50 50 KHGA O=C(N/N=C/c1cc(OCc2ccccc2)ccc1Br)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210362 HCYFLTAXOWQHKA-STBIYBPSSA-N 565.424 3.589 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)c(OC)c2)cc1 4335735 CTQITNJWIIQOTL-OCSSWDANSA-N 519.554 3.592 50 50 KHGA COc1ccc(C(=O)NNC(=O)c2ccc(Oc3ccc(C(=O)NNC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 100624437 CQNVSYQIFVRPER-UHFFFAOYSA-N 554.559 3.646 50 50 KHGA biogenic CCOc1cc(/C=N/NC(=O)COc2ccc(I)cc2)cc(I)c1O 100325714 KCASYWAEZMOCDE-AWQFTUOYSA-N 566.133 3.529 50 50 KHGA O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)[C@@H]1COc2cc3ccccc3cc2O1 100564482 DWHFTSSNCYOEDG-KRWDZBQOSA-N 531.160 3.977 50 50 KHGA Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 1075099 YTDPIYRLDYYJSF-IPBVOBEMSA-N 511.420 3.977 50 50 KHGA CCOC(=O)c1c(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c1CCCCC2 59603375 KXEKKYPOEPZWGL-UHFFFAOYSA-N 594.781 3.621 50 50 KHGA CCOC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@@H]1c1ccccc1OCC 9330718 RZOJXCSVNZQLDG-XZOQPEGZSA-N 509.584 3.594 50 50 KHGA C/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 25783470 CFAMWIDDTWRHDO-OPEKNORGSA-N 501.334 3.581 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1ccccc1 4209725 OHHCUHWYHLLPNJ-RWPZCVJISA-N 502.552 3.815 50 50 KHGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)C1 13320772 OGOCYNAENMWLAV-JAGRMCENSA-N 505.015 3.994 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)c(OC)c2)cc1OC 4335851 NXQPHMNVPJXCKH-IPPBACCNSA-N 570.396 3.574 50 50 KHGA CC/C=C/C1=C(C[C@H](CC)CC2=C(C[C@H](CC)CC3=C(CCC(=O)OC)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O 2332919356 UUVPCNWWCVSJKH-IBHATUTGSA-N 570.591 3.659 50 50 KHGA COc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)ccc1OC(=O)c1cc(F)c(F)cc1Cl 51011790 DSPNFKNTHUHRBC-QFDQHJFZSA-N 581.923 3.978 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1cccc(Br)c1 4335850 LMFUAWIQAYFCGO-AMVVHIIESA-N 600.422 3.583 50 50 KHGA COc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)S(=O)(=O)c2ccccc2)c(OC)c1 2899505 AMILGZVXNDKCII-JVWAILMASA-N 575.485 3.878 50 50 KHGA CCOC(=O)c1sc(NC(=S)NNC(=O)C(O)(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C 59603309 AIBMVPITZLWCCG-UHFFFAOYSA-N 541.651 3.664 50 50 KHGA O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)[C@@H]1COc2ccccc2O1 1226380 NSZYKYWIGIUWPU-LLVTXNEDSA-N 534.986 3.970 50 50 KHGA Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1 2543136 MQEZYEOPQBMZDT-OGLMXYFKSA-N 501.564 3.796 50 50 KHGA COC(=O)c1ccc(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1P(c1ccccc1)c1ccccc1 197432770 ABJATKZPSPFIQY-CELQPYBTSA-N 792.936 3.633 50 50 KHGA in-vitro O=C(N[C@@H](C(=O)NN=Cc1cccc(Br)c1)c1nnc(O)c2ccccc12)c1ccccc1 252680018 URFDMCCXPYXRIE-OAQYLSRUSA-N 504.344 3.719 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1Cl 2542037 QETCWPXGWGHTEN-NSKAYECMSA-N 575.811 3.698 50 50 KHGA C/C(=N\NC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OCc2ccc(F)cc2)cc1 25784092 RMKXWRDMAVESQM-MUFRIFMGSA-N 512.505 3.772 50 50 KHGA CCCOC[C@@](CCl)(OC(=O)Cn1c(=O)sc2ccccc21)C(=O)Cn1c(=O)sc2ccccc21 100701622 DYUSTWSZAKRLLB-XMMPIXPASA-N 535.043 3.656 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 4230332 ZGYUZZMSTODNIA-KBVAKVRCSA-N 549.580 3.601 50 50 KHGA CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2ccc(OCCN3CCOCC3)c(OC)c2)s1 20562585 INUGLYMQNCEVDY-XMHGGMMESA-N 513.616 3.752 50 50 KHGA Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc(I)cc3)c3ccccc32)cc1 102296616 UBWVPPGKCMCMIP-QYQHSDTDSA-N 538.345 3.719 50 50 KHGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl 2531190 MRTOIAQZJSIHIO-UVHMKAGCSA-N 550.420 3.958 50 50 KHGA CCOc1cc(I)cc(/C=N/NC(=O)COc2ccc(Br)cc2C#N)c1O 1233312 ANDWNCGKPCKZQP-LSFURLLWSA-N 544.143 3.559 50 50 KHGA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1 2542612 RFGJBXIBBXEPBM-MZJWZYIUSA-N 541.345 3.699 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)ccc1O 4230083 GGSKEDYHFKMJSJ-DHRITJCHSA-N 511.332 3.504 50 50 KHGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 2530126 FSRZYGOXVRZQMJ-DHRITJCHSA-N 506.367 3.641 50 50 KHGA C[Si]1(CCCOC[C@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O[Si](C)(CCCOC[C@@H]2CO2)O1 170166907 BLZDTVROPKIJLZ-OJJRCQOHSA-N 697.088 3.576 50 50 KHGA Cc1ccc(OCC(=O)N/N=C/c2c(C)c(Br)c(O)c(Br)c2O)c([N+](=O)[O-])c1 101626185 HDWBJGHZWGGYLO-CGOBSMCZSA-N 517.130 3.677 50 50 KHGA CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 170009624 KHVLHRYSOPSVJR-WGQQHEPDSA-N 509.756 3.623 50 50 KHGA in-vitro CCOC(=O)c1c(NC(=S)NNC(=O)[C@H](C)n2cc([N+](=O)[O-])c(OC)n2)sc(C)c1-c1ccccc1 59603121 YGEDDNMJTHUOPH-LBPRGKRZSA-N 532.604 3.592 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12 102269111 FRAFRMUVBVPMFB-VTNSRFBWSA-N 581.637 3.723 50 50 KHGA COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cc(OC)c(O)c(OC)c3)n2-c2ccccc2)cc1OC 2703057 ZIODXWZXQDGZST-RWPZCVJISA-N 549.609 3.917 50 50 KHGA CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CI)O[C@H](Oc2cccc(Oc3ccccc3)c2)[C@H]1OC(C)=O 253487472 KSYRKDBMFMZMRQ-HTUFRPJOSA-N 584.359 3.813 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 4330387 IDECHPOEFRZBBB-FDAWAROLSA-N 533.581 3.982 50 50 KHGA COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)c1 15018425 KRULLSXIPQUNNK-OLLTUABJSA-N 519.554 3.651 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1 4296273 VHRYNZIUMGUKNQ-MZDQVCFKSA-N 501.539 3.593 50 50 KHGA C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 13302318 UCUHFWIFSHROPY-FEGPCZTRSA-N 518.371 3.697 50 50 KHGA in-vitro COc1cc(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)ccc1O 2352573 ULSQQPNUPYRLPA-RWPZCVJISA-N 549.609 3.917 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)/C=C/c1ccccc1 2521127 ALTJWNPJBIXDTN-QLBNXQEESA-N 527.562 3.921 50 50 KHGA C/C(=N\NC(=O)c1cccnc1)c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(/C(C)=N/NC(=O)c3cccnc3)cc2)cc1 17413872 LZNDWEDTUUSYAC-PBVUGREMSA-N 594.628 3.941 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1 4292362 UYZBUGPLZFHJRR-WKULSOCRSA-N 509.946 3.847 50 50 KHGA O=C(N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1)c1ccncc1 5317271 DLBSCSVCWITMBL-VFGJUVTHSA-N 513.297 3.813 50 50 KHGA O=C(N/N=C/c1cc(I)c(O)c(I)c1)c1cccc(F)c1 100380433 RXQFNEPQKNUJEB-CNHKJKLMSA-N 510.044 3.504 50 50 KHGA O=C(CCl)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3130831 MBXBEVVFKSOOQH-VIFPVBQESA-N 501.004 3.629 50 50 KHGA CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=N[C@H]4C(N5C(=O)c6ccccc6C5=O)=NC=N[C@H]43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 197366446 RSALMWXDDHSQLZ-MPKBLFDKSA-N 641.874 3.804 50 50 KHGA COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 2520132 KGWDFVLPKPMQOK-AFUMVMLFSA-N 501.381 3.609 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2I)ccc1OC(=O)/C=C/c1ccccc1 2542823 XEMVYBXJILYTJL-ZCRWSQFDSA-N 583.382 3.799 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 4354429 UGHDECVBNKQWNM-AMVVHIIESA-N 600.422 3.583 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1OC 3113544 JCWBNJVGTUOETG-CCVNUDIWSA-N 540.370 3.566 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2OC)cc1 4354323 SEBOBULXEIRXQX-OCSSWDANSA-N 519.554 3.592 50 50 KHGA COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)c1 2898024 HHNBVLRPPVSDBF-JFLMPSFJSA-N 541.651 3.544 50 50 KHGA CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 253487170 GGBWFLFPAPYDCR-HWJDQPIPSA-N 644.762 3.861 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C#N)CCCC4)cc2OC)cc1 4261321 PKSSTLJQLAXOBV-WKULSOCRSA-N 532.578 3.824 50 50 KHGA Cc1ccc(C(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1Cl 334161297 YTYFDHADVVIEMO-KKRIOZGLSA-N 521.010 3.655 50 50 KHGA O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 2869732 GOJQFEDRCAOYEQ-CVKSISIWSA-N 525.554 3.666 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)cc2)cc1 2542895 YPQSTBFXWBRMOI-RWPZCVJISA-N 571.371 3.789 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2OCC)cc1 4296004 LSWYTKMIJPSQMP-OCSSWDANSA-N 503.555 3.892 50 50 KHGA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1OC 2544325 UBWNKLHXHLJBNE-STBIYBPSSA-N 547.589 3.505 50 50 KHGA CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 150394836 GYMRBMPANQSXES-IBBHUPRXSA-N 655.588 3.567 50 50 KHGA COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)Cc4cccc([N+](=O)[O-])c4)ccc32)cc1 1857800750 SFHPLHKHUHJMNZ-QHCPKHFHSA-N 521.507 3.508 50 50 KHGA COc1cc(/C=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1Cn1nc(C)c(Br)c1C 676298 CAZNWLCMQCFIFD-WYMPLXKRSA-N 500.353 3.920 50 50 KHGA O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1ccc(Br)cc1 1949382 CFEZNJUQCCXXAY-RGVLZGJSSA-N 500.134 3.923 50 50 KHGA CSc1sc(I)cc1/C=N/NC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 100075168 GXQAARSVOHFCHC-QZUPYORJSA-N 603.467 3.933 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2OC)cc1 4287578 WKXHIFKGPAPOKV-OGLMXYFKSA-N 505.527 3.801 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2OCC)cc1 4347405 BDUQAHCYJUVSKY-OCSSWDANSA-N 519.554 3.592 50 50 KHGA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 2531254 KKHBCPANZRZBGW-STBIYBPSSA-N 531.590 3.805 50 50 KHGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C 256965476 QNXUUBBKHBYRFW-KBOCKQPWSA-N 569.066 3.963 50 50 KHGA COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(OC)c1OC 1207856 OJVGQLVESYEEAM-JFLMPSFJSA-N 504.572 3.598 50 50 KHGA NNC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575740 KXZSQIBPIMAXBY-ZAFYKAAXSA-N 510.100 3.849 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1OC(=O)c1ccc(OC)cc1 4283480 CNIPBPYPJCCRKA-WKULSOCRSA-N 509.946 3.847 50 50 KHGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 2530568 NSNQDZGXYSVRKK-LGJNPRDNSA-N 536.393 3.650 50 50 KHGA CCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCC)[C@@H]1c1cc([N+](=O)[O-])ccc1OC(F)F 25559237 ZAEXNYIYEWHKMR-MRXNPFEDSA-N 519.295 3.932 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1OC 2531414 VEKHRGGCHJIRHO-IPPBACCNSA-N 554.397 3.874 50 50 KHGA CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1 3672514 DRBHPCQKMPGMQP-NPMXOYFQSA-N 550.524 3.626 50 50 KHGA COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c(OC)c1 2794060 HTFOFUYZYPMACL-MSOLQXFVSA-N 502.547 3.895 50 50 KHGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC(C=O)=C4C=C(OCCCl)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 256965479 QNXUUBBKHBYRFW-ZZPRMHKMSA-N 569.066 3.963 50 50 KHGA CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1 3672512 DRBHPCQKMPGMQP-IQMFZBJNSA-N 550.524 3.626 50 50 KHGA C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC 72142230 VAIBGAONSFVVKI-CIFLJJJCSA-N 606.753 3.946 50 50 KHGA in-vitro O=C(CC(=O)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 169683711 NWNWTGPHJJSJLQ-CBLSGYJOSA-N 728.543 3.748 50 50 KHGA NNC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F 68575745 KXZSQIBPIMAXBY-FONMRSAGSA-N 510.100 3.849 50 50 KHGA O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1ccc(O)c(Br)c1 100321719 JBZQUMBHQKVLNA-UHFFFAOYSA-N 517.959 3.766 50 50 KHGA O=C(COc1cccc2cccnc12)NN=Cc1cc(Br)c(O)c(I)c1 252679876 SKHGNDZRKWEYIW-UHFFFAOYSA-N 526.128 3.837 50 50 KHGA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1cccc([N+](=O)[O-])c1 8763467 GKDONHYOFBRERD-GHRIWEEISA-N 504.615 3.879 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OCC)c2)cc1 4354642 GBIJMPDKCGJWBC-OCSSWDANSA-N 519.554 3.592 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)cc1OC 4355508 SBMHCJZWUNUVIV-ATZGPIRCSA-N 571.586 3.974 50 50 KHGA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)cc2)c1 2542866 MPGLSPDSGKQXFP-MZJWZYIUSA-N 541.345 3.699 50 50 KHGA COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC 252533113 FVWCTVMYHAYDTJ-OCSSWDANSA-N 524.581 3.582 50 50 KHGA O=C(CCl)Nc1c(I)cc(I)cc1I 3885197 BXOOUGCJGVOZHY-UHFFFAOYSA-N 547.299 3.678 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1 4355019 FFWJFVAIINCQIE-IBBHUPRXSA-N 569.998 3.864 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1cccc(Br)c1 2521650 GJGUVLUKHRNCOI-CCVNUDIWSA-N 524.371 3.865 50 50 KHGA Cc1ccc(C(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)cc1Cl 334161301 YTYFDHADVVIEMO-RSBOXOOMSA-N 521.010 3.655 50 50 KHGA COc1cc(OCc2ccccc2Cl)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N 150591030 RWENLPUMADYPQS-XKJRVUDJSA-N 630.891 3.596 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC 4329957 OVGMWEFHQNJUIE-AMVVHIIESA-N 600.422 3.583 50 50 KHGA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1 4354636 TWJFWRPKWDKUQL-VTNSRFBWSA-N 541.560 3.965 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C(\C)c3cccnc3)n2-c2ccccc2)cc(OC)c1OC 8564966 ODBWGUHPOYCOGP-OGLMXYFKSA-N 518.599 3.988 50 50 KHGA COc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccc(OC)c(OC)c3)ccc3ccccc23)cc1 4354439 YFRYFCNSUQIKQM-VTNSRFBWSA-N 541.560 3.965 50 50 KHGA O=C(N/N=C/c1ccccc1[N+](=O)[O-])[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1 253388581 QEENFRZTOCFHLY-OOOXRFEASA-N 512.566 3.717 50 50 KHGA COc1cc(/C(C)=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1 102269020 DLNRXVFXEMQURY-OKCVXOCRSA-N 542.531 3.780 50 50 KHGA CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Oc2cccc(Oc3ccccc3)c2)O[C@H]1CI 253487474 KSYRKDBMFMZMRQ-QOXFPCGXSA-N 584.359 3.813 50 50 KHGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 2531093 NDAUQZSFOSVKTB-DHRITJCHSA-N 550.818 3.750 50 50 KHGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2OC)cc1 2531136 QYGIJGPEGBREEL-VULFUBBASA-N 526.343 3.774 50 50 KHGA COC(=O)[C@@H](/C(=N/NC(N)=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O 102299972 JCWNSGRBOZBCIS-DOBQDKIKSA-N 526.981 3.514 50 50 KHGA CCOC(=O)c1ccc(N2[C@H](c3ccc(F)cc3)[C@@H]3C(=O)OC(=O)[C@H]3C23C(=O)c2ccccc2C3=O)cc1 245255857 MAQURTMPTRMTCQ-XPWALMASSA-N 513.477 3.698 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3)n2-c2ccccc2)cc(OC)c1OC 1477481 PPAGKOINNIYKHW-JFLMPSFJSA-N 519.583 3.908 50 50 KHGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(OC)cc1 4347440 YYHCNAXEJIDMHC-WKULSOCRSA-N 509.946 3.847 50 50 KHGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2OCC)cc1 4329578 MFDHINIOFVAIGO-KBVAKVRCSA-N 549.580 3.601 50 50 KHGA N#CC(C#N)=C1c2cc(S(=O)(=O)NCc3ccco3)ccc2-c2ccc(S(=O)(=O)NCc3ccco3)cc21 2301518 DGDMIWHZKZDCEZ-UHFFFAOYSA-N 546.586 3.659 50 50 KHGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 4282617 ADYYPIRUIBVLEW-MZJWZYIUSA-N 555.385 3.816 50 50 KHGA C/C(=N\NC(=O)c1ccc(COc2ccc(I)cc2)cc1)c1cccc(-n2cnnn2)c1 102269263 AOZRJCRCEOHBIN-WGOQTCKBSA-N 538.349 4.000 50 50 KHGA CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1 3672513 DRBHPCQKMPGMQP-WNSKOXEYSA-N 550.524 3.626 50 50 KHGA CCOc1ccc(/C(C)=N/NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 20176157 TTYANNJYJBNVHS-LFVJCYFKSA-N 508.438 3.789 50 50 KHGA N#C[C@@H](/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 104161837 DRGJABDSOGMOLM-HSPZSSDGSA-N 601.517 3.962 50 50 KHGA COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2[nH]nc(C)c21 1076878 KVSWWIIWLDEQSB-LJAQVGFWSA-N 523.549 3.860 50 50 KHGA COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2-c2ccccc2)cc(OC)c1OC 1208388 HCAUVWWKQMQXNH-JFLMPSFJSA-N 504.572 3.598 50 50 KHGA COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nnc2-c2ccc(C)cc2)cc1 2340180 WUNVURFZQGLRER-RWPZCVJISA-N 531.594 3.957 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1 4261283 SRJBFILIERLVKY-RUMWWMSVSA-N 572.618 3.646 50 50 KHGA CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@H]1c1ccccc1OCC 9374512 RZOJXCSVNZQLDG-PKTZIBPZSA-N 509.584 3.594 50 50 KHGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1 2532205 YGLZRKANDZCCGS-VULFUBBASA-N 544.427 3.714 50 50 KHGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)cc1 4282421 OZTPHCRBRAYSTN-RWPZCVJISA-N 502.552 3.815 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1cccc(Br)c1 2543805 YUFLCNLITKIHLQ-XODNFHPESA-N 528.334 3.696 50 50 KHGA CCC(=O)OCC(=O)[C@@]1(OC(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 60291628 UOCNBCVPZWLUKX-DXADZBHCSA-N 525.013 3.646 50 50 KHGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)sc2c1CC[C@H](C)C2 2520251 YQTRRLBLFLOTLF-MOSLJXCSSA-N 508.394 3.607 50 50 KHGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OCC)cc3)cc2OC)cc1 4287132 ZJJVOPNSBICEGJ-FDAWAROLSA-N 533.581 3.982 50 50 KHGA COC(=O)COc1ccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 100172893 QYECZRZJRIOOQN-RWPZCVJISA-N 560.028 3.554 50 50 KHGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccccc2C(F)(F)F)=C(C#N)[C@@H]1c1ccc(OC)cc1 9110779 YIAUGJRCHJIRBQ-PMACEKPBSA-N 519.501 3.824 50 50 KHGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)cc1 4335603 CTRFZTKPTYJUGN-WKULSOCRSA-N 554.397 3.956 50 50 KHGA COc1cc([C@@H]2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc(Br)c1O 1299878 XFQIRWPYUTYMTL-HNNXBMFYSA-N 502.390 3.552 50 50 KHGA C/C(=C(/C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1 2394343 DRLZUIFRJBOPFA-RGEXLXHISA-N 507.513 3.870 50 50 KHGA COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1 1247001 FOSNKCFZLSVWHQ-LQKURTRISA-N 531.594 3.981 50 50 KHGA C/C(=N\NC(N)=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=C/C(=N\NC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C 257347168 WUJNUKDZQWWMKO-FWXPRHASSA-N 500.644 3.518 50 50 KHGA COc1cc(/C=N/NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)cc(OC)c1O 100613908 WGKLRBOGCGTXAF-WKULSOCRSA-N 579.635 3.925 50 50 KHGA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 230496738 ZJVGOGQIAYMKAS-MZOCQUDTSA-N 869.145 3.609 50 50 KHGA CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 253487169 GGBWFLFPAPYDCR-AQVCROMDSA-N 644.762 3.861 50 50 KHGA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2OC)cc1 4296272 LIBFTJPDKVRPHZ-FDAWAROLSA-N 533.581 3.982 50 50 KHGA COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccc(Cl)cc1 4354215 SHGRZOISIMOZHO-AMVVHIIESA-N 541.988 3.834 50 50 KHGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 1210037 JIPNFNKJTJLVNP-JFLMPSFJSA-N 504.572 3.598 50 50 KHGA CCOC(=O)c1sc(NC(=S)NNC(=O)c2ccc(Br)s2)c(C(=O)OCC)c1C 2851651 BDSSGZTYCCCCSD-UHFFFAOYSA-N 520.452 3.865 50 50 KHGA CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1 111935983 XYEJYCGNJALPOJ-FYEJASGKSA-N 564.701 3.539 50 50 KHGA Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)c1 2531465 BNUOFXKIMXJOFG-OGLMXYFKSA-N 501.564 3.796 50 50 KHGA CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C1\CCCc2c1no[n+]2[O-] 102445826 XOUFNLSIXRGXQL-QXGKLVPHSA-N 617.450 3.742 50 50 KHGA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccccc4)c3N2)cc1 2794326 AKUQKWZWXDXSIT-RTBURBONSA-N 504.538 3.861 50 50 KHGA C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3 229609028 CXXBGCIMYQWORX-RPUYNNDUSA-N 655.745 3.708 50 50 KHGA biogenic CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1ccccc1 2566793 MBFNPUXEBZHTTO-RWPZCVJISA-N 524.371 3.947 50 50 KHGA